Entering Link 1 = C:\G09W\l1.exe PID= 2424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 07-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\chair_transitio n_thirdopt_irc_ii.chk ---------------------------------------------------------------- # irc=(forward,maxpoints=1000,calcfc) hf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=1000,44=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=1000,44=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=1000,44=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; ------------------------------ transition_c2h_thirdopt_irc_ii ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41264 -0.00001 -0.27728 H -1.80394 -0.00002 -1.27947 C -0.97668 1.20626 0.25667 H -0.8219 1.27839 1.31724 H -1.30098 2.1257 -0.19853 C -0.97667 -1.20626 0.2567 H -1.30098 -2.12571 -0.19846 H -0.82186 -1.27834 1.31727 C 1.41253 -0.00001 0.27733 H 1.80309 -0.00002 1.27981 C 0.97677 1.20627 -0.25673 H 0.82231 1.27837 -1.31734 H 1.30078 2.1257 0.19869 C 0.97676 -1.20627 -0.25677 H 1.30078 -2.12571 0.19862 H 0.82227 -1.27832 -1.31737 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 =1000 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes 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 -1.412645 -0.000007 -0.277278 2 1 0 -1.803939 -0.000021 -1.279473 3 6 0 -0.976675 1.206263 0.256672 4 1 0 -0.821900 1.278386 1.317242 5 1 0 -1.300978 2.125700 -0.198532 6 6 0 -0.976668 -1.206258 0.256703 7 1 0 -1.300982 -2.125713 -0.198456 8 1 0 -0.821857 -1.278339 1.317270 9 6 0 1.412528 -0.000007 0.277326 10 1 0 1.803087 -0.000021 1.279814 11 6 0 0.976770 1.206273 -0.256735 12 1 0 0.822308 1.278371 -1.317340 13 1 0 1.300778 2.125699 0.198693 14 6 0 0.976763 -1.206268 -0.256765 15 1 0 1.300782 -2.125712 0.198617 16 1 0 0.822266 -1.278324 -1.317368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389338 2.121138 0.000000 4 H 2.127384 3.056412 1.074228 0.000000 5 H 2.130094 2.437230 1.075987 1.801396 0.000000 6 C 1.389336 2.121137 2.412521 2.705948 3.378515 7 H 2.130096 2.437238 3.378518 3.756960 4.251413 8 H 2.127380 3.056411 2.705934 2.556724 3.756952 9 C 2.879094 3.573412 2.676528 2.776397 3.479681 10 H 3.572879 4.422735 3.198283 2.919979 4.042204 11 C 2.676721 3.198981 2.019786 2.391195 2.457004 12 H 2.776867 2.921111 2.391454 3.105550 2.545199 13 H 3.479632 4.042638 2.456729 2.544573 2.631905 14 C 2.676706 3.198947 3.146402 3.447635 4.036521 15 H 3.479624 4.042599 4.036365 4.164731 5.000139 16 H 2.776816 2.921035 3.447747 4.022587 4.165013 6 7 8 9 10 6 C 0.000000 7 H 1.075986 0.000000 8 H 1.074227 1.801397 0.000000 9 C 2.676514 3.479674 2.776345 0.000000 10 H 3.198250 4.042165 2.919902 1.075881 0.000000 11 C 3.146402 4.036543 3.447585 1.389322 2.121067 12 H 3.447797 4.165099 4.022587 2.127338 3.056374 13 H 4.036343 5.000139 4.164645 2.130093 2.437175 14 C 2.019788 2.457011 2.391195 1.389320 2.121066 15 H 2.456736 2.631890 2.544607 2.130095 2.437183 16 H 2.391455 2.545234 3.105552 2.127334 3.056374 11 12 13 14 15 11 C 0.000000 12 H 1.074216 0.000000 13 H 1.075983 1.801459 0.000000 14 C 2.412541 2.705939 3.378525 0.000000 15 H 3.378528 3.756973 4.251411 1.075983 0.000000 16 H 2.705925 2.556694 3.756964 1.074215 1.801459 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): 4.5904574 4.0350462 2.4719070 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7706424550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.619321970 A.U. after 10 cycles Convg = 0.7608D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-09 9.36D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.60D-12 4.87D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10059 -1.03223 -0.95532 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50788 -0.50749 -0.50298 Alpha occ. eigenvalues -- -0.47907 -0.33725 -0.28104 Alpha virt. eigenvalues -- 0.14399 0.20694 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32787 0.33098 0.34117 0.37751 0.38020 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41871 0.53010 0.53984 Alpha virt. eigenvalues -- 0.57301 0.57357 0.87994 0.88837 0.89381 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98264 1.06944 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12111 1.14717 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28946 1.29566 1.31542 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41959 1.43380 Alpha virt. eigenvalues -- 1.45960 1.48839 1.61260 1.62725 1.67693 Alpha virt. eigenvalues -- 1.77703 1.95884 2.00074 2.28260 2.30814 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303566 0.407692 0.438445 -0.049695 -0.044480 0.438446 2 H 0.407692 0.468904 -0.042432 0.002276 -0.002382 -0.042433 3 C 0.438445 -0.042432 5.373497 0.397055 0.387646 -0.112793 4 H -0.049695 0.002276 0.397055 0.474433 -0.024083 0.000552 5 H -0.044480 -0.002382 0.387646 -0.024083 0.471749 0.003386 6 C 0.438446 -0.042433 -0.112793 0.000552 0.003386 5.373501 7 H -0.044479 -0.002382 0.003386 -0.000042 -0.000062 0.387646 8 H -0.049695 0.002276 0.000552 0.001854 -0.000042 0.397055 9 C -0.052687 0.000011 -0.055879 -0.006397 0.001085 -0.055881 10 H 0.000011 0.000004 0.000219 0.000402 -0.000017 0.000219 11 C -0.055844 0.000218 0.093263 -0.021077 -0.010551 -0.018445 12 H -0.006384 0.000400 -0.021050 0.000964 -0.000567 0.000462 13 H 0.001084 -0.000016 -0.010568 -0.000568 -0.000292 0.000187 14 C -0.055846 0.000218 -0.018445 0.000462 0.000187 0.093260 15 H 0.001084 -0.000016 0.000187 -0.000011 0.000000 -0.010568 16 H -0.006384 0.000401 0.000462 -0.000005 -0.000011 -0.021050 7 8 9 10 11 12 1 C -0.044479 -0.049695 -0.052687 0.000011 -0.055844 -0.006384 2 H -0.002382 0.002276 0.000011 0.000004 0.000218 0.000400 3 C 0.003386 0.000552 -0.055879 0.000219 0.093263 -0.021050 4 H -0.000042 0.001854 -0.006397 0.000402 -0.021077 0.000964 5 H -0.000062 -0.000042 0.001085 -0.000017 -0.010551 -0.000567 6 C 0.387646 0.397055 -0.055881 0.000219 -0.018445 0.000462 7 H 0.471747 -0.024082 0.001085 -0.000017 0.000187 -0.000011 8 H -0.024082 0.474433 -0.006398 0.000402 0.000462 -0.000005 9 C 0.001085 -0.006398 5.303626 0.407690 0.438447 -0.049697 10 H -0.000017 0.000402 0.407690 0.468958 -0.042448 0.002277 11 C 0.000187 0.000462 0.438447 -0.042448 5.373497 0.397045 12 H -0.000011 -0.000005 -0.049697 0.002277 0.397045 0.474394 13 H 0.000000 -0.000011 -0.044482 -0.002382 0.387648 -0.024071 14 C -0.010551 -0.021077 0.438448 -0.042449 -0.112791 0.000551 15 H -0.000292 -0.000568 -0.044482 -0.002382 0.003386 -0.000042 16 H -0.000567 0.000964 -0.049697 0.002277 0.000551 0.001854 13 14 15 16 1 C 0.001084 -0.055846 0.001084 -0.006384 2 H -0.000016 0.000218 -0.000016 0.000401 3 C -0.010568 -0.018445 0.000187 0.000462 4 H -0.000568 0.000462 -0.000011 -0.000005 5 H -0.000292 0.000187 0.000000 -0.000011 6 C 0.000187 0.093260 -0.010568 -0.021050 7 H 0.000000 -0.010551 -0.000292 -0.000567 8 H -0.000011 -0.021077 -0.000568 0.000964 9 C -0.044482 0.438448 -0.044482 -0.049697 10 H -0.002382 -0.042449 -0.002382 0.002277 11 C 0.387648 -0.112791 0.003386 0.000551 12 H -0.024071 0.000551 -0.000042 0.001854 13 H 0.471732 0.003386 -0.000062 -0.000042 14 C 0.003386 5.373501 0.387648 0.397045 15 H -0.000062 0.387648 0.471729 -0.024071 16 H -0.000042 0.397045 -0.024071 0.474394 Mulliken atomic charges: 1 1 C -0.224832 2 H 0.207261 3 C -0.433543 4 H 0.223880 5 H 0.218433 6 C -0.433543 7 H 0.218434 8 H 0.223880 9 C -0.224790 10 H 0.207234 11 C -0.433546 12 H 0.223879 13 H 0.218458 14 C -0.433546 15 H 0.218459 16 H 0.223880 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017571 3 C 0.008771 6 C 0.008772 9 C -0.017556 11 C 0.008792 14 C 0.008793 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.373130 2 H 0.467022 3 C -0.980358 4 H 0.401371 5 H 0.532027 6 C -0.980351 7 H 0.532035 8 H 0.401361 9 C -0.372860 10 H 0.466789 11 C -0.980315 12 H 0.401388 13 H 0.531972 14 C -0.980309 15 H 0.531979 16 H 0.401378 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093893 2 H 0.000000 3 C -0.046960 4 H 0.000000 5 H 0.000000 6 C -0.046956 7 H 0.000000 8 H 0.000000 9 C 0.093928 10 H 0.000000 11 C -0.046955 12 H 0.000000 13 H 0.000000 14 C -0.046951 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3837 YY= -35.6400 ZZ= -36.8787 XY= 0.0000 XZ= 2.0277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4162 YY= 3.3275 ZZ= 2.0888 XY= 0.0000 XZ= 2.0277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0083 YYY= -0.0003 ZZZ= 0.0000 XYY= -0.0004 XXY= -0.0001 XXZ= -0.0050 XZZ= 0.0017 YZZ= 0.0002 YYZ= 0.0015 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5856 YYYY= -308.2584 ZZZZ= -86.4833 XXXY= 0.0000 XXXZ= 13.2215 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6628 ZZZY= 0.0000 XXYY= -111.4627 XXZZ= -73.4657 YYZZ= -68.8285 XXYZ= 0.0000 YYXZ= 4.0322 ZZXY= 0.0000 N-N= 2.317706424550D+02 E-N=-1.001881664407D+03 KE= 2.312271889044D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.905 0.000 69.175 7.412 0.000 45.872 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 0.000162509 0.000000329 -0.000079851 2 1 -0.000072679 -0.000000061 0.000034332 3 6 -0.000050221 -0.000036701 0.000084371 4 1 -0.000059214 -0.000009957 0.000023842 5 1 0.000031594 0.000014836 -0.000014534 6 6 -0.000051379 0.000037048 0.000084899 7 1 0.000032100 -0.000014865 -0.000015281 8 1 -0.000059852 0.000009378 0.000024189 9 6 -0.000152354 0.000000332 0.000109402 10 1 0.000092859 -0.000000062 -0.000041827 11 6 0.000030026 -0.000042211 -0.000076337 12 1 0.000050873 0.000000320 -0.000031206 13 1 -0.000018220 0.000014491 0.000002841 14 6 0.000031181 0.000042547 -0.000076849 15 1 -0.000018706 -0.000014504 0.000003567 16 1 0.000051482 -0.000000920 -0.000031558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162509 RMS 0.000054750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412650 -0.006946 -0.277272 2 1 0 -1.803945 -0.002897 -1.279467 3 6 0 -0.953907 1.209747 0.253461 4 1 0 -0.832447 1.280769 1.320074 5 1 0 -1.301074 2.124582 -0.196332 6 6 0 -0.999447 -1.202774 0.259926 7 1 0 -1.300896 -2.126831 -0.200646 8 1 0 -0.811322 -1.275956 1.314449 9 6 0 1.412523 -0.006947 0.277331 10 1 0 1.803082 -0.002902 1.279819 11 6 0 0.953991 1.209758 -0.253514 12 1 0 0.832834 1.280758 -1.320150 13 1 0 1.300884 2.124583 0.196503 14 6 0 0.999531 -1.202783 -0.259975 15 1 0 1.300666 -2.126828 0.200819 16 1 0 0.811730 -1.275937 -1.314546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075882 0.000000 3 C 1.404445 2.131416 0.000000 4 H 2.132220 3.057649 1.075853 0.000000 5 H 2.135981 2.439719 1.076922 1.797531 0.000000 6 C 1.374526 2.111078 2.412960 2.705511 3.372010 7 H 2.124211 2.434750 3.385169 3.760820 4.251415 8 H 2.122630 3.055221 2.706427 2.556818 3.753129 9 C 2.879094 3.573415 2.660997 2.790235 3.483013 10 H 3.572882 4.422736 3.181968 2.931799 4.042400 11 C 2.661188 3.182660 1.974107 2.381718 2.434233 12 H 2.790694 2.932921 2.381961 3.121529 2.555107 13 H 3.482979 4.042848 2.433978 2.554512 2.631445 14 C 2.692386 3.215364 3.146401 3.467092 4.045762 15 H 3.476284 4.042392 4.027233 4.173082 5.000127 16 H 2.762995 2.909230 3.428520 4.022597 4.156667 6 7 8 9 10 6 C 0.000000 7 H 1.075583 0.000000 8 H 1.073669 1.805321 0.000000 9 C 2.692193 3.476350 2.762514 0.000000 10 H 3.214661 4.041972 2.908088 1.075889 0.000000 11 C 3.146403 4.027423 3.428354 1.404428 2.131340 12 H 3.467250 4.173458 4.022579 2.132174 3.057614 13 H 4.045596 5.000151 4.156306 2.135981 2.439666 14 C 2.065480 2.479788 2.400699 1.374512 2.111013 15 H 2.479493 2.632356 2.534689 2.124209 2.434693 16 H 2.400974 2.535347 3.089646 2.122584 3.055181 11 12 13 14 15 11 C 0.000000 12 H 1.075840 0.000000 13 H 1.076919 1.797595 0.000000 14 C 2.412979 2.705500 3.372024 0.000000 15 H 3.385175 3.760831 4.251413 1.075580 0.000000 16 H 2.706420 2.556788 3.753142 1.073657 1.805382 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): 4.5903638 4.0342122 2.4715778 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7694705017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.620547956 A.U. after 10 cycles Convg = 0.7780D-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 0.000102461 -0.003554861 -0.000429459 2 1 -0.000121702 -0.000132684 0.000054069 3 6 0.012630619 0.002297606 -0.001459619 4 1 -0.000459965 0.000055194 -0.000231585 5 1 0.000036983 -0.000182336 0.000152671 6 6 -0.012611020 0.001267835 0.002277298 7 1 -0.000025941 0.000078449 -0.000026945 8 1 0.000432366 0.000170251 -0.000477591 9 6 -0.000092446 -0.003555204 0.000458860 10 1 0.000141802 -0.000132946 -0.000061493 11 6 -0.012650527 0.002292859 0.001467071 12 1 0.000451036 0.000065615 0.000224399 13 1 -0.000022751 -0.000182848 -0.000164574 14 6 0.012591163 0.001273839 -0.002267676 15 1 0.000038318 0.000079092 0.000015171 16 1 -0.000440395 0.000160139 0.000469401 ------------------------------------------------------------------- Cartesian Forces: Max 0.012650527 RMS 0.003799214 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.31430 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412474 -0.013597 -0.277714 2 1 0 -1.805942 -0.005607 -1.278983 3 6 0 -0.931130 1.213491 0.250225 4 1 0 -0.841560 1.282722 1.321760 5 1 0 -1.301261 2.123382 -0.193823 6 6 0 -1.022337 -1.199851 0.263324 7 1 0 -1.302434 -2.127832 -0.202055 8 1 0 -0.800725 -1.273200 1.310896 9 6 0 1.412376 -0.013598 0.277777 10 1 0 1.805480 -0.005618 1.279191 11 6 0 0.931183 1.213496 -0.250267 12 1 0 0.841768 1.282729 -1.321805 13 1 0 1.301258 2.123381 0.193861 14 6 0 1.022390 -1.199851 -0.263358 15 1 0 1.302351 -2.127824 0.202098 16 1 0 0.800974 -1.273193 -1.310982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075835 0.000000 3 C 1.419915 2.142423 0.000000 4 H 2.136517 3.058380 1.077498 0.000000 5 H 2.141515 2.442308 1.077997 1.793050 0.000000 6 C 1.360929 2.102134 2.415101 2.704836 3.366105 7 H 2.118448 2.432516 3.392177 3.763814 4.251222 8 H 2.117668 3.053641 2.706595 2.556271 3.748531 9 C 2.878949 3.575071 2.645473 2.801888 3.486103 10 H 3.574807 4.425678 3.167654 2.944224 4.044039 11 C 2.645607 3.168015 1.928393 2.370375 2.411407 12 H 2.802177 2.944828 2.370493 3.134012 2.563515 13 H 3.486173 4.044324 2.411355 2.563305 2.631236 14 C 2.708499 3.233756 3.147098 3.485697 4.055622 15 H 3.474255 4.044613 4.019346 4.181127 5.000830 16 H 2.748377 2.898932 3.408981 4.020193 4.147789 6 7 8 9 10 6 C 0.000000 7 H 1.075258 0.000000 8 H 1.073266 1.808626 0.000000 9 C 2.708363 3.474250 2.748044 0.000000 10 H 3.233377 4.044380 2.898288 1.075837 0.000000 11 C 3.147103 4.019432 3.408869 1.419907 2.142400 12 H 3.485789 4.181312 4.020158 2.136520 3.058392 13 H 4.055588 5.000877 4.147633 2.141511 2.442298 14 C 2.111469 2.503939 2.409856 1.360923 2.102113 15 H 2.503808 2.635952 2.526409 2.118439 2.432495 16 H 2.410037 2.526747 3.072407 2.117675 3.053650 11 12 13 14 15 11 C 0.000000 12 H 1.077488 0.000000 13 H 1.078006 1.793062 0.000000 14 C 2.415105 2.704836 3.366109 0.000000 15 H 3.392170 3.763813 4.251214 1.075249 0.000000 16 H 2.706601 2.556270 3.748540 1.073276 1.808642 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): 4.5886057 4.0314750 2.4699393 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7522445014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.623962941 A.U. after 11 cycles Convg = 0.3695D-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 -0.000068044 -0.005364160 -0.000906636 2 1 -0.000163744 -0.000219773 0.000037565 3 6 0.022882904 0.004007300 -0.003072231 4 1 -0.000508402 0.000101321 -0.000548540 5 1 0.000121648 -0.000386850 0.000293623 6 6 -0.022671830 0.001423401 0.004364370 7 1 -0.000347538 0.000146055 0.000064584 8 1 0.000781828 0.000295121 -0.000993193 9 6 0.000082278 -0.005366032 0.000900815 10 1 0.000171652 -0.000219051 -0.000041353 11 6 -0.022887497 0.004008236 0.003088034 12 1 0.000503670 0.000099770 0.000542585 13 1 -0.000123590 -0.000392199 -0.000297959 14 6 0.022659504 0.001429423 -0.004367199 15 1 0.000351882 0.000141449 -0.000064421 16 1 -0.000784721 0.000295989 0.000999956 ------------------------------------------------------------------- Cartesian Forces: Max 0.022887497 RMS 0.006820475 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 0.62847 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412413 -0.019223 -0.278472 2 1 0 -1.808487 -0.007786 -1.278622 3 6 0 -0.908048 1.217256 0.246600 4 1 0 -0.846701 1.284380 1.321322 5 1 0 -1.300213 2.121913 -0.191455 6 6 0 -1.045308 -1.197987 0.267029 7 1 0 -1.308161 -2.128607 -0.201901 8 1 0 -0.790434 -1.270446 1.306393 9 6 0 1.412327 -0.019226 0.278529 10 1 0 1.808098 -0.007796 1.278802 11 6 0 0.908094 1.217257 -0.246636 12 1 0 0.846874 1.284368 -1.321368 13 1 0 1.300200 2.121906 0.191477 14 6 0 1.045355 -1.197985 -0.267059 15 1 0 1.308103 -2.128607 0.201929 16 1 0 0.790650 -1.270435 -1.306466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075782 0.000000 3 C 1.434909 2.153560 0.000000 4 H 2.139801 3.058502 1.078562 0.000000 5 H 2.145839 2.444564 1.078930 1.787632 0.000000 6 C 1.349748 2.094768 2.419226 2.704278 3.361089 7 H 2.113346 2.430542 3.399418 3.765850 4.250540 8 H 2.112869 3.051728 2.706595 2.555489 3.743197 9 C 2.879133 3.577498 2.629458 2.808917 3.487583 10 H 3.577278 4.429458 3.153354 2.952877 4.044614 11 C 2.629571 3.153654 1.881928 2.354210 2.387062 12 H 2.809156 2.953376 2.354311 3.138790 2.566743 13 H 3.487629 4.044838 2.387005 2.566551 2.628457 14 C 2.725845 3.253343 3.148494 3.502137 4.065603 15 H 3.475844 4.050067 4.013492 4.188639 5.002497 16 H 2.734189 2.889735 3.389129 4.014133 4.137992 6 7 8 9 10 6 C 0.000000 7 H 1.074728 0.000000 8 H 1.072609 1.810920 0.000000 9 C 2.725726 3.475824 2.733900 0.000000 10 H 3.253024 4.049863 2.889189 1.075784 0.000000 11 C 3.148497 4.013551 3.389036 1.434901 2.153537 12 H 3.502205 4.188768 4.014098 2.139804 3.058515 13 H 4.065564 5.002515 4.137855 2.145833 2.444558 14 C 2.157805 2.531667 2.418909 1.349744 2.094758 15 H 2.531568 2.647247 2.521931 2.113343 2.430533 16 H 2.419066 2.522207 3.053991 2.112869 3.051732 11 12 13 14 15 11 C 0.000000 12 H 1.078563 0.000000 13 H 1.078926 1.787644 0.000000 14 C 2.419225 2.704263 3.361083 0.000000 15 H 3.399415 3.765841 4.250533 1.074729 0.000000 16 H 2.706592 2.555465 3.743187 1.072610 1.810932 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): 4.5848661 4.0273366 2.4669337 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7248212923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.628955410 A.U. after 11 cycles Convg = 0.3449D-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 0.000065282 -0.005664783 -0.001315363 2 1 -0.000309393 -0.000209097 0.000060372 3 6 0.029311093 0.004569712 -0.004651262 4 1 -0.000334951 0.000127988 -0.000510036 5 1 0.000330836 -0.000411444 0.000312012 6 6 -0.029173161 0.001277204 0.005827310 7 1 -0.000908201 -0.000004518 0.000151389 8 1 0.000845800 0.000316372 -0.001144402 9 6 -0.000052092 -0.005665529 0.001309860 10 1 0.000315636 -0.000209530 -0.000063215 11 6 -0.029320780 0.004564651 0.004653174 12 1 0.000331152 0.000127255 0.000512514 13 1 -0.000328129 -0.000409531 -0.000312674 14 6 0.029167396 0.001277444 -0.005820399 15 1 0.000908815 -0.000003218 -0.000153374 16 1 -0.000849306 0.000317021 0.001144094 ------------------------------------------------------------------- Cartesian Forces: Max 0.029320780 RMS 0.008722781 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 0.94265 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412269 -0.023697 -0.279473 2 1 0 -1.811938 -0.009193 -1.278093 3 6 0 -0.884957 1.220644 0.242641 4 1 0 -0.848717 1.285651 1.319697 5 1 0 -1.296891 2.120343 -0.189528 6 6 0 -1.068464 -1.196895 0.271098 7 1 0 -1.318437 -2.129382 -0.200289 8 1 0 -0.782009 -1.268030 1.301616 9 6 0 1.412193 -0.023701 0.279525 10 1 0 1.811605 -0.009206 1.278250 11 6 0 0.884996 1.220643 -0.242674 12 1 0 0.848853 1.285634 -1.319732 13 1 0 1.296900 2.120337 0.189537 14 6 0 1.068506 -1.196892 -0.271123 15 1 0 1.318387 -2.129382 0.200306 16 1 0 0.782197 -1.268012 -1.301688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.448808 2.164353 0.000000 4 H 2.142271 3.058256 1.079625 0.000000 5 H 2.149025 2.446460 1.079777 1.781946 0.000000 6 C 1.340792 2.088870 2.424660 2.703864 3.356847 7 H 2.109262 2.429075 3.406870 3.767419 4.249793 8 H 2.108420 3.049643 2.706571 2.554616 3.737604 9 C 2.879248 3.580699 2.612786 2.812129 3.486556 10 H 3.580514 4.434519 3.139501 2.959001 4.043773 11 C 2.612884 3.139752 1.835283 2.334735 2.360702 12 H 2.812323 2.959412 2.334808 3.138205 2.564823 13 H 3.486610 4.043972 2.360671 2.564689 2.621344 14 C 2.744212 3.274381 3.150309 3.517025 4.075022 15 H 3.481463 4.059532 4.009886 4.196644 5.005178 16 H 2.721935 2.883526 3.370128 4.006586 4.128009 6 7 8 9 10 6 C 0.000000 7 H 1.074348 0.000000 8 H 1.071954 1.812568 0.000000 9 C 2.744106 3.481445 2.721681 0.000000 10 H 3.274104 4.059358 2.883057 1.075728 0.000000 11 C 3.150310 4.009935 3.370049 1.448799 2.164334 12 H 3.517072 4.196741 4.006542 2.142273 3.058270 13 H 4.075000 5.005204 4.127907 2.149020 2.446461 14 C 2.204687 2.563601 2.429604 1.340788 2.088863 15 H 2.563514 2.667081 2.523187 2.109257 2.429068 16 H 2.429745 2.523430 3.037093 2.108421 3.049648 11 12 13 14 15 11 C 0.000000 12 H 1.079623 0.000000 13 H 1.079778 1.781957 0.000000 14 C 2.424656 2.703842 3.356841 0.000000 15 H 3.406864 3.767401 4.249787 1.074348 0.000000 16 H 2.706563 2.554580 3.737590 1.071958 1.812579 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): 4.5803679 4.0211214 2.4628393 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6894465668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.634823093 A.U. after 11 cycles Convg = 0.3002D-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 0.000275284 -0.004809871 -0.001686358 2 1 -0.000455016 -0.000115153 0.000084026 3 6 0.031939488 0.004298223 -0.005642942 4 1 0.000025464 0.000115078 -0.000539259 5 1 0.000591536 -0.000347262 0.000248749 6 6 -0.032347237 0.000712506 0.006698667 7 1 -0.001616120 -0.000114861 0.000310339 8 1 0.000700781 0.000263421 -0.001104384 9 6 -0.000262690 -0.004811061 0.001680459 10 1 0.000459907 -0.000115325 -0.000086436 11 6 -0.031946533 0.004295796 0.005649065 12 1 -0.000028341 0.000114219 0.000538886 13 1 -0.000591616 -0.000348169 -0.000250326 14 6 0.032341452 0.000713202 -0.006694812 15 1 0.001616546 -0.000114679 -0.000311381 16 1 -0.000702905 0.000263935 0.001105708 ------------------------------------------------------------------- Cartesian Forces: Max 0.032347237 RMS 0.009560833 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.25682 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411997 -0.027005 -0.280692 2 1 0 -1.816393 -0.009601 -1.277329 3 6 0 -0.862212 1.223516 0.238405 4 1 0 -0.847325 1.286545 1.316962 5 1 0 -1.291166 2.118867 -0.188152 6 6 0 -1.091865 -1.196473 0.275504 7 1 0 -1.334315 -2.130077 -0.196945 8 1 0 -0.775898 -1.266155 1.296923 9 6 0 1.411929 -0.027010 0.280740 10 1 0 1.816099 -0.009617 1.277471 11 6 0 0.862245 1.223513 -0.238435 12 1 0 0.847440 1.286521 -1.316994 13 1 0 1.291174 2.118860 0.188152 14 6 0 1.091902 -1.196469 -0.275527 15 1 0 1.334268 -2.130078 0.196956 16 1 0 0.776071 -1.266133 -1.296991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075697 0.000000 3 C 1.461345 2.174509 0.000000 4 H 2.144007 3.057684 1.080499 0.000000 5 H 2.151263 2.447968 1.080558 1.776266 0.000000 6 C 1.333977 2.084442 2.431145 2.703667 3.353532 7 H 2.106171 2.428177 3.414527 3.768604 4.249172 8 H 2.104515 3.047677 2.706727 2.553778 3.732201 9 C 2.879195 3.584682 2.595635 2.811300 3.483012 10 H 3.584519 4.440946 3.126279 2.962334 4.041484 11 C 2.595719 3.126495 1.789170 2.312112 2.332674 12 H 2.811463 2.962686 2.312173 3.132083 2.557482 13 H 3.483057 4.041652 2.332645 2.557368 2.609613 14 C 2.763545 3.297035 3.152620 3.530153 4.083883 15 H 3.491852 4.073893 4.009094 4.205600 5.009466 16 H 2.712184 2.880994 3.352576 3.998041 4.118400 6 7 8 9 10 6 C 0.000000 7 H 1.074061 0.000000 8 H 1.071442 1.813789 0.000000 9 C 2.763449 3.491838 2.711954 0.000000 10 H 3.296789 4.073741 2.880576 1.075699 0.000000 11 C 3.152620 4.009135 3.352505 1.461336 2.174492 12 H 3.530186 4.205675 3.997993 2.144007 3.057699 13 H 4.083863 5.009487 4.118312 2.151259 2.447974 14 C 2.252215 2.600833 2.442567 1.333973 2.084438 15 H 2.600751 2.697498 2.531619 2.106168 2.428174 16 H 2.442699 2.531844 3.022747 2.104514 3.047679 11 12 13 14 15 11 C 0.000000 12 H 1.080499 0.000000 13 H 1.080557 1.776275 0.000000 14 C 2.431138 2.703638 3.353523 0.000000 15 H 3.414519 3.768580 4.249166 1.074061 0.000000 16 H 2.706715 2.553730 3.732180 1.071444 1.813798 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): 4.5755699 4.0120796 2.4575605 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6430109205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.640977174 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 0.000506025 -0.003501141 -0.001887640 2 1 -0.000570102 0.000032755 0.000119539 3 6 0.031326768 0.003457697 -0.006055922 4 1 0.000393246 0.000073539 -0.000495410 5 1 0.000831740 -0.000249584 0.000156354 6 6 -0.033000041 0.000245979 0.007055873 7 1 -0.002345227 -0.000203195 0.000480030 8 1 0.000397257 0.000145726 -0.000991743 9 6 -0.000494675 -0.003502214 0.001882581 10 1 0.000574016 0.000032493 -0.000121617 11 6 -0.031334118 0.003454562 0.006059210 12 1 -0.000395834 0.000072965 0.000496355 13 1 -0.000830820 -0.000249107 -0.000157077 14 6 0.032995725 0.000246225 -0.007051682 15 1 0.002345431 -0.000202767 -0.000480861 16 1 -0.000399391 0.000146070 0.000992011 ------------------------------------------------------------------- Cartesian Forces: Max 0.033000041 RMS 0.009559990 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.57099 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411587 -0.029264 -0.282064 2 1 0 -1.821845 -0.008777 -1.276248 3 6 0 -0.840310 1.225760 0.234058 4 1 0 -0.842981 1.286951 1.313543 5 1 0 -1.283197 2.117586 -0.187287 6 6 0 -1.115649 -1.196498 0.280191 7 1 0 -1.356600 -2.130550 -0.191795 8 1 0 -0.772656 -1.265145 1.292460 9 6 0 1.411527 -0.029270 0.282108 10 1 0 1.821587 -0.008796 1.276375 11 6 0 0.840339 1.225755 -0.234085 12 1 0 0.843072 1.286923 -1.313570 13 1 0 1.283213 2.117579 0.187279 14 6 0 1.115684 -1.196493 -0.280211 15 1 0 1.356556 -2.130552 0.191802 16 1 0 0.772812 -1.265120 -1.292526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075701 0.000000 3 C 1.472353 2.183693 0.000000 4 H 2.145156 3.056812 1.081221 0.000000 5 H 2.152773 2.448958 1.081218 1.770941 0.000000 6 C 1.328964 2.081320 2.438293 2.703643 3.351083 7 H 2.103942 2.427840 3.422385 3.769504 4.248772 8 H 2.101133 3.045901 2.707287 2.553152 3.727355 9 C 2.878935 3.589372 2.578407 2.806974 3.477192 10 H 3.589229 4.448649 3.113880 2.963151 4.037758 11 C 2.578478 3.114065 1.744632 2.287458 2.303684 12 H 2.807106 2.963447 2.287503 3.121618 2.545494 13 H 3.477235 4.037906 2.303666 2.545410 2.593599 14 C 2.783797 3.321421 3.155582 3.541739 4.092235 15 H 3.507503 4.093816 4.011588 4.216111 5.015843 16 H 2.705545 2.882865 3.337230 3.989417 4.109918 6 7 8 9 10 6 C 0.000000 7 H 1.073909 0.000000 8 H 1.071002 1.814642 0.000000 9 C 2.783711 3.507491 2.705339 0.000000 10 H 3.321201 4.093683 2.882494 1.075702 0.000000 11 C 3.155580 4.011623 3.337167 1.472345 2.183679 12 H 3.541757 4.216166 3.989364 2.145156 3.056827 13 H 4.092222 5.015866 4.109848 2.152770 2.448969 14 C 2.300630 2.644327 2.458421 1.328961 2.081318 15 H 2.644252 2.740139 2.548317 2.103940 2.427840 16 H 2.458543 2.548524 3.011748 2.101132 3.045904 11 12 13 14 15 11 C 0.000000 12 H 1.081220 0.000000 13 H 1.081219 1.770949 0.000000 14 C 2.438284 2.703610 3.351073 0.000000 15 H 3.422376 3.769475 4.248767 1.073909 0.000000 16 H 2.707271 2.553097 3.727330 1.071005 1.814650 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): 4.5711615 3.9989940 2.4509057 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5805768444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.646985888 A.U. after 11 cycles Convg = 0.1855D-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 0.000653451 -0.002195916 -0.001902409 2 1 -0.000641123 0.000190191 0.000164782 3 6 0.028207290 0.002311102 -0.005817026 4 1 0.000651863 0.000018116 -0.000403614 5 1 0.000950779 -0.000132227 0.000066555 6 6 -0.032041332 0.000035593 0.006901660 7 1 -0.002969590 -0.000218129 0.000631869 8 1 0.000052996 -0.000006815 -0.000792780 9 6 -0.000643186 -0.002196867 0.001897742 10 1 0.000644221 0.000190054 -0.000166630 11 6 -0.028213269 0.002308827 0.005821540 12 1 -0.000653786 0.000017568 0.000403493 13 1 -0.000950906 -0.000132548 -0.000067454 14 6 0.032037248 0.000035440 -0.006899147 15 1 0.002969741 -0.000217821 -0.000632414 16 1 -0.000054397 -0.000006568 0.000793833 ------------------------------------------------------------------- Cartesian Forces: Max 0.032041332 RMS 0.008967297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 1.88514 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411103 -0.030626 -0.283518 2 1 0 -1.828292 -0.006581 -1.274765 3 6 0 -0.819939 1.227288 0.229847 4 1 0 -0.836437 1.286768 1.309863 5 1 0 -1.273751 2.116524 -0.186761 6 6 0 -1.140097 -1.196733 0.285095 7 1 0 -1.385918 -2.130527 -0.184860 8 1 0 -0.772568 -1.265268 1.288398 9 6 0 1.411051 -0.030633 0.283558 10 1 0 1.828064 -0.006602 1.274881 11 6 0 0.819964 1.227282 -0.229871 12 1 0 0.836511 1.286734 -1.309888 13 1 0 1.273765 2.116517 0.186747 14 6 0 1.140129 -1.196728 -0.285112 15 1 0 1.385875 -2.130531 0.184864 16 1 0 0.772713 -1.265241 -1.288460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075731 0.000000 3 C 1.481677 2.191590 0.000000 4 H 2.145840 3.055623 1.081778 0.000000 5 H 2.153714 2.449254 1.081780 1.766245 0.000000 6 C 1.325356 2.079239 2.445696 2.703726 3.349356 7 H 2.102368 2.427907 3.430340 3.770149 4.248532 8 H 2.098329 3.044446 2.708433 2.552925 3.723412 9 C 2.878564 3.594759 2.561750 2.800008 3.469819 10 H 3.594633 4.457537 3.102660 2.962025 4.033029 11 C 2.561810 3.102818 1.703121 2.262296 2.275138 12 H 2.800115 2.962276 2.262332 3.108351 2.530449 13 H 3.469855 4.033153 2.275123 2.530380 2.574752 14 C 2.805099 3.347744 3.159573 3.552254 4.100504 15 H 3.528749 4.119776 4.017784 4.228738 5.024858 16 H 2.702450 2.889574 3.324830 3.981632 4.103424 6 7 8 9 10 6 C 0.000000 7 H 1.073898 0.000000 8 H 1.070697 1.815312 0.000000 9 C 2.805022 3.528739 2.702262 0.000000 10 H 3.347547 4.119657 2.889240 1.075732 0.000000 11 C 3.159569 4.017812 3.324771 1.481669 2.191578 12 H 3.552261 4.228776 3.981575 2.145838 3.055639 13 H 4.100491 5.024877 4.103363 2.153712 2.449269 14 C 2.350440 2.694985 2.477709 1.325353 2.079239 15 H 2.694914 2.796343 2.573974 2.102367 2.427909 16 H 2.477824 2.574167 3.004678 2.098326 3.044447 11 12 13 14 15 11 C 0.000000 12 H 1.081778 0.000000 13 H 1.081779 1.766252 0.000000 14 C 2.445686 2.703689 3.349344 0.000000 15 H 3.430330 3.770118 4.248528 1.073898 0.000000 16 H 2.708415 2.552862 3.723383 1.070699 1.815318 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): 4.5678362 3.9800037 2.4424500 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4886181797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.652560275 A.U. after 11 cycles Convg = 0.1617D-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 0.000597400 -0.001137482 -0.001749367 2 1 -0.000668932 0.000325177 0.000211181 3 6 0.023342786 0.001126081 -0.005006127 4 1 0.000740273 -0.000044550 -0.000260876 5 1 0.000920344 -0.000037056 0.000013841 6 6 -0.030115551 0.000068978 0.006382563 7 1 -0.003401403 -0.000138758 0.000747355 8 1 -0.000285357 -0.000160865 -0.000587876 9 6 -0.000588667 -0.001138267 0.001745370 10 1 0.000671438 0.000325045 -0.000212734 11 6 -0.023348505 0.001123719 0.005008766 12 1 -0.000741883 -0.000044903 0.000261588 13 1 -0.000919879 -0.000036629 -0.000014231 14 6 0.030112624 0.000068492 -0.006379738 15 1 0.003401463 -0.000138253 -0.000747828 16 1 0.000283850 -0.000160731 0.000588113 ------------------------------------------------------------------- Cartesian Forces: Max 0.030115551 RMS 0.008006010 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 2.19924 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410722 -0.031259 -0.284972 2 1 0 -1.835694 -0.002966 -1.272844 3 6 0 -0.801931 1.228043 0.226102 4 1 0 -0.828862 1.285833 1.306451 5 1 0 -1.263931 2.115620 -0.186257 6 6 0 -1.165521 -1.196954 0.290150 7 1 0 -1.422480 -2.129619 -0.176339 8 1 0 -0.776019 -1.266735 1.284825 9 6 0 1.410676 -0.031267 0.285009 10 1 0 1.835494 -0.002989 1.272949 11 6 0 0.801952 1.228035 -0.226124 12 1 0 0.828918 1.285797 -1.306473 13 1 0 1.263949 2.115613 0.186236 14 6 0 1.165550 -1.196949 -0.290165 15 1 0 1.422441 -2.129625 0.176342 16 1 0 0.776149 -1.266706 -1.284885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.489183 2.197929 0.000000 4 H 2.146141 3.054093 1.082229 0.000000 5 H 2.154155 2.448672 1.082255 1.762387 0.000000 6 C 1.322775 2.077905 2.452939 2.703783 3.348103 7 H 2.101203 2.428111 3.438159 3.770460 4.248210 8 H 2.096071 3.043304 2.710256 2.553207 3.720547 9 C 2.878396 3.600920 2.546559 2.791707 3.461898 10 H 3.600810 4.467515 3.093112 2.959895 4.027930 11 C 2.546608 3.093245 1.666418 2.238678 2.248837 12 H 2.791790 2.960102 2.238703 3.094448 2.514659 13 H 3.461931 4.028037 2.248829 2.514612 2.555177 14 C 2.827727 3.376200 3.165139 3.562453 4.109293 15 H 3.555666 4.151898 4.027932 4.243921 5.036881 16 H 2.703435 2.901536 3.316202 3.975744 4.099884 6 7 8 9 10 6 C 0.000000 7 H 1.074013 0.000000 8 H 1.070496 1.815897 0.000000 9 C 2.827657 3.555657 2.703267 0.000000 10 H 3.376024 4.151793 2.901240 1.075777 0.000000 11 C 3.165132 4.027955 3.316148 1.489175 2.197919 12 H 3.562449 4.243945 3.975685 2.146139 3.054109 13 H 4.109285 5.036900 4.099835 2.154154 2.448690 14 C 2.402220 2.753313 2.501031 1.322772 2.077905 15 H 2.753248 2.866698 2.608934 2.101203 2.428115 16 H 2.501137 2.609112 3.002106 2.096068 3.043305 11 12 13 14 15 11 C 0.000000 12 H 1.082228 0.000000 13 H 1.082255 1.762392 0.000000 14 C 2.452928 2.703744 3.348090 0.000000 15 H 3.438149 3.770426 4.248207 1.074014 0.000000 16 H 2.710236 2.553140 3.720515 1.070499 1.815903 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): 4.5662340 3.9528423 2.4315910 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3450291278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657536001 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 0.000246291 -0.000381716 -0.001484128 2 1 -0.000657328 0.000416605 0.000247854 3 6 0.017583236 0.000090538 -0.003781965 4 1 0.000681219 -0.000108708 -0.000118524 5 1 0.000756053 0.000017648 0.000007509 6 6 -0.027678989 0.000225506 0.005600559 7 1 -0.003594905 0.000031851 0.000819498 8 1 -0.000571503 -0.000290246 -0.000385106 9 6 -0.000238867 -0.000382250 0.001480693 10 1 0.000659298 0.000416588 -0.000249230 11 6 -0.017587642 0.000088959 0.003785149 12 1 -0.000682287 -0.000109034 0.000118569 13 1 -0.000756314 0.000017503 -0.000007970 14 6 0.027676077 0.000224621 -0.005599122 15 1 0.003594998 0.000032312 -0.000819857 16 1 0.000570663 -0.000290176 0.000386072 ------------------------------------------------------------------- Cartesian Forces: Max 0.027678989 RMS 0.006889954 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 2.51323 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410768 -0.031310 -0.286343 2 1 0 -1.843980 0.001980 -1.270519 3 6 0 -0.787218 1.228004 0.223176 4 1 0 -0.821396 1.283977 1.303740 5 1 0 -1.255051 2.114762 -0.185380 6 6 0 -1.192110 -1.196991 0.295254 7 1 0 -1.465885 -2.127410 -0.166585 8 1 0 -0.783251 -1.269618 1.281843 9 6 0 1.410728 -0.031318 0.286376 10 1 0 1.843803 0.001956 1.270614 11 6 0 0.787235 1.227994 -0.223195 12 1 0 0.821441 1.283937 -1.303761 13 1 0 1.255065 2.114755 0.185355 14 6 0 1.192137 -1.196986 -0.295268 15 1 0 1.465847 -2.127416 0.166587 16 1 0 0.783372 -1.269588 -1.281899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.494756 2.202499 0.000000 4 H 2.146090 3.052213 1.082553 0.000000 5 H 2.154082 2.447082 1.082647 1.759471 0.000000 6 C 1.320938 2.077044 2.459620 2.703641 3.347040 7 H 2.100241 2.428153 3.445475 3.770249 4.247449 8 H 2.094371 3.042475 2.712730 2.553973 3.718785 9 C 2.879035 3.608068 2.533940 2.783417 3.454648 10 H 3.607971 4.478515 3.085869 2.957695 4.023277 11 C 2.533979 3.085983 1.636505 2.218640 2.226818 12 H 2.783482 2.957869 2.218660 3.081879 2.500573 13 H 3.454672 4.023365 2.226809 2.500534 2.537347 14 C 2.852016 3.406853 3.172886 3.572999 4.119282 15 H 3.587997 4.189817 4.042073 4.261714 5.052054 16 H 2.709006 2.918903 3.312094 3.972594 4.100165 6 7 8 9 10 6 C 0.000000 7 H 1.074209 0.000000 8 H 1.070420 1.816518 0.000000 9 C 2.851953 3.587990 2.708852 0.000000 10 H 3.406695 4.189723 2.918636 1.075818 0.000000 11 C 3.172877 4.042090 3.312043 1.494749 2.202492 12 H 3.572988 4.261727 3.972533 2.146087 3.052229 13 H 4.119273 5.052068 4.100121 2.154082 2.447103 14 C 2.456288 2.819101 2.528776 1.320936 2.077045 15 H 2.819040 2.950603 2.652933 2.100241 2.428158 16 H 2.528876 2.653100 3.004510 2.094367 3.042476 11 12 13 14 15 11 C 0.000000 12 H 1.082553 0.000000 13 H 1.082647 1.759476 0.000000 14 C 2.459608 2.703600 3.347027 0.000000 15 H 3.445464 3.770214 4.247446 1.074210 0.000000 16 H 2.712708 2.553902 3.718751 1.070421 1.816523 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): 4.5668686 3.9153767 2.4176772 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1219585306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.661867918 A.U. after 11 cycles Convg = 0.1844D-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 -0.000418461 0.000071164 -0.001149892 2 1 -0.000618169 0.000458313 0.000262256 3 6 0.011996505 -0.000677232 -0.002461785 4 1 0.000527101 -0.000166710 0.000021667 5 1 0.000520356 0.000032820 0.000040448 6 6 -0.025010434 0.000403104 0.004687794 7 1 -0.003541132 0.000256487 0.000843829 8 1 -0.000802430 -0.000376993 -0.000220040 9 6 0.000424197 0.000070717 0.001147011 10 1 0.000619764 0.000458282 -0.000263315 11 6 -0.012000524 -0.000678602 0.002463203 12 1 -0.000528026 -0.000166842 -0.000020879 13 1 -0.000519916 0.000033276 -0.000040510 14 6 0.025008754 0.000402234 -0.004685517 15 1 0.003541238 0.000256999 -0.000844161 16 1 0.000801177 -0.000377016 0.000219889 ------------------------------------------------------------------- Cartesian Forces: Max 0.025010434 RMS 0.005827341 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 = 0.31385 NET REACTION COORDINATE UP TO THIS POINT = 2.82708 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411683 -0.030948 -0.287525 2 1 0 -1.852924 0.008010 -1.267941 3 6 0 -0.776270 1.227219 0.221301 4 1 0 -0.815069 1.281072 1.302099 5 1 0 -1.248209 2.113841 -0.183744 6 6 0 -1.219690 -1.196716 0.300236 7 1 0 -1.514367 -2.123620 -0.156287 8 1 0 -0.794471 -1.273836 1.279490 9 6 0 1.411648 -0.030957 0.287555 10 1 0 1.852769 0.007985 1.268026 11 6 0 0.776283 1.227209 -0.221318 12 1 0 0.815100 1.281031 -1.302116 13 1 0 1.248226 2.113834 0.183716 14 6 0 1.219715 -1.196711 -0.300248 15 1 0 1.514332 -2.123628 0.156289 16 1 0 0.794579 -1.273806 -1.279543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.498545 2.205334 0.000000 4 H 2.145751 3.050071 1.082834 0.000000 5 H 2.153511 2.444522 1.082998 1.757510 0.000000 6 C 1.319598 2.076422 2.465423 2.703124 3.345868 7 H 2.099296 2.427806 3.451881 3.769328 4.245900 8 H 2.093146 3.041851 2.715764 2.555091 3.717968 9 C 2.881304 3.616423 2.524753 2.776506 3.449220 10 H 3.616338 4.490355 3.081235 2.956225 4.019742 11 C 2.524784 3.081330 1.614413 2.203655 2.210451 12 H 2.776553 2.956367 2.203668 3.072358 2.490296 13 H 3.449242 4.019818 2.210448 2.490273 2.523334 14 C 2.878093 3.439316 3.182987 3.584308 4.130856 15 H 3.624616 4.232107 4.059465 4.281468 5.069852 16 H 2.719630 2.941506 3.312888 3.972813 4.104864 6 7 8 9 10 6 C 0.000000 7 H 1.074430 0.000000 8 H 1.070373 1.817096 0.000000 9 C 2.878037 3.624610 2.719494 0.000000 10 H 3.439175 4.232022 2.941271 1.075839 0.000000 11 C 3.182976 4.059478 3.312841 1.498539 2.205329 12 H 3.584290 4.281471 3.972752 2.145748 3.050087 13 H 4.130850 5.069866 4.104831 2.153512 2.444544 14 C 2.512226 2.890517 2.560950 1.319596 2.076423 15 H 2.890461 3.044786 2.704496 2.099297 2.427813 16 H 2.561040 2.704647 3.012263 2.093143 3.041853 11 12 13 14 15 11 C 0.000000 12 H 1.082834 0.000000 13 H 1.082999 1.757514 0.000000 14 C 2.465411 2.703083 3.345854 0.000000 15 H 3.451871 3.769294 4.245898 1.074430 0.000000 16 H 2.715742 2.555020 3.717934 1.070376 1.817101 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): 4.5700551 3.8671003 2.4004963 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8024922324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665609957 A.U. after 11 cycles Convg = 0.1813D-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 -0.001269836 0.000335335 -0.000814191 2 1 -0.000566651 0.000451240 0.000244868 3 6 0.007505913 -0.001135494 -0.001314978 4 1 0.000374048 -0.000210787 0.000093356 5 1 0.000314581 0.000007610 0.000098931 6 6 -0.022354107 0.000476779 0.003713057 7 1 -0.003288675 0.000481593 0.000820335 8 1 -0.000937938 -0.000405311 -0.000042912 9 6 0.001274348 0.000335189 0.000811806 10 1 0.000567970 0.000451343 -0.000245697 11 6 -0.007508460 -0.001136079 0.001317219 12 1 -0.000374522 -0.000210914 -0.000093393 13 1 -0.000315041 0.000007290 -0.000099177 14 6 0.022351757 0.000475589 -0.003712745 15 1 0.003288893 0.000481968 -0.000820600 16 1 0.000937720 -0.000405349 0.000044121 ------------------------------------------------------------------- Cartesian Forces: Max 0.022354107 RMS 0.004954344 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 = 0.31380 NET REACTION COORDINATE UP TO THIS POINT = 3.14088 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413846 -0.030289 -0.288449 2 1 0 -1.862300 0.014749 -1.265322 3 6 0 -0.768738 1.225796 0.220441 4 1 0 -0.809970 1.277141 1.301468 5 1 0 -1.243497 2.112811 -0.181168 6 6 0 -1.247838 -1.196114 0.304913 7 1 0 -1.565492 -2.118272 -0.146115 8 1 0 -0.809240 -1.279000 1.277839 9 6 0 1.413816 -0.030298 0.288476 10 1 0 1.862160 0.014725 1.265399 11 6 0 0.768748 1.225785 -0.220455 12 1 0 0.809996 1.277100 -1.301485 13 1 0 1.243508 2.112804 0.181140 14 6 0 1.247860 -1.196110 -0.304924 15 1 0 1.565459 -2.118280 0.146119 16 1 0 0.809345 -1.278972 -1.277888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075834 0.000000 3 C 1.500961 2.206808 0.000000 4 H 2.145199 3.047859 1.083031 0.000000 5 H 2.152535 2.441346 1.083273 1.756274 0.000000 6 C 1.318629 2.075907 2.470287 2.702192 3.344440 7 H 2.098315 2.427034 3.457162 3.767645 4.243462 8 H 2.092387 3.041445 2.719142 2.556251 3.717750 9 C 2.885916 3.626189 2.519116 2.771421 3.445982 10 H 3.626112 4.502904 3.079003 2.955550 4.017416 11 C 2.519139 3.079085 1.599454 2.193454 2.199429 12 H 2.771458 2.955673 2.193466 3.065886 2.484021 13 H 3.445996 4.017478 2.199423 2.483996 2.513257 14 C 2.905871 3.472987 3.195044 3.596127 4.143807 15 H 3.663989 4.276858 4.078830 4.301905 5.089154 16 H 2.735100 2.968426 3.318011 3.976050 4.113532 6 7 8 9 10 6 C 0.000000 7 H 1.074573 0.000000 8 H 1.070432 1.817675 0.000000 9 C 2.905821 3.663984 2.734972 0.000000 10 H 3.472859 4.276780 2.968207 1.075834 0.000000 11 C 3.195031 4.078838 3.317963 1.500956 2.206803 12 H 3.596106 4.301904 3.975988 2.145195 3.047874 13 H 4.143797 5.089163 4.113496 2.152536 2.441369 14 C 2.569126 2.964887 2.596858 1.318628 2.075909 15 H 2.964835 3.144560 2.761228 2.098316 2.427041 16 H 2.596945 2.761374 3.025154 2.092383 3.041444 11 12 13 14 15 11 C 0.000000 12 H 1.083032 0.000000 13 H 1.083272 1.756278 0.000000 14 C 2.470275 2.702152 3.344426 0.000000 15 H 3.457152 3.767611 4.243460 1.074573 0.000000 16 H 2.719121 2.556181 3.717715 1.070431 1.817676 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): 4.5757715 3.8097416 2.3804677 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3927276713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.668861003 A.U. after 10 cycles Convg = 0.9530D-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 -0.002096986 0.000466411 -0.000500007 2 1 -0.000519791 0.000415137 0.000201136 3 6 0.004529399 -0.001376198 -0.000505018 4 1 0.000249991 -0.000234490 0.000137821 5 1 0.000173289 -0.000014981 0.000157240 6 6 -0.019828138 0.000494049 0.002835735 7 1 -0.002925826 0.000630603 0.000745795 8 1 -0.001016078 -0.000380257 0.000081470 9 6 0.002099786 0.000466030 0.000497694 10 1 0.000520969 0.000415090 -0.000201534 11 6 -0.004531972 -0.001376679 0.000505068 12 1 -0.000250604 -0.000234406 -0.000136791 13 1 -0.000172541 -0.000014396 -0.000157067 14 6 0.019827942 0.000493599 -0.002832738 15 1 0.002926089 0.000630876 -0.000746006 16 1 0.001014470 -0.000380387 -0.000082798 ------------------------------------------------------------------- Cartesian Forces: Max 0.019828138 RMS 0.004283431 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.45478 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417428 -0.029435 -0.289084 2 1 0 -1.871968 0.021928 -1.262823 3 6 0 -0.763555 1.223854 0.220402 4 1 0 -0.805897 1.272288 1.301739 5 1 0 -1.240382 2.111714 -0.177545 6 6 0 -1.276186 -1.195211 0.309148 7 1 0 -1.617071 -2.111630 -0.136656 8 1 0 -0.827220 -1.284644 1.276798 9 6 0 1.417401 -0.029444 0.289107 10 1 0 1.871847 0.021904 1.262891 11 6 0 0.763563 1.223843 -0.220415 12 1 0 0.805913 1.272249 -1.301752 13 1 0 1.240400 2.111707 0.177517 14 6 0 1.276208 -1.195208 -0.309156 15 1 0 1.617043 -2.111639 0.136660 16 1 0 0.827305 -1.284617 -1.276844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075831 0.000000 3 C 1.502617 2.207523 0.000000 4 H 2.144567 3.045798 1.083249 0.000000 5 H 2.151349 2.438018 1.083523 1.755476 0.000000 6 C 1.317902 2.075446 2.474377 2.700918 3.342739 7 H 2.097290 2.425962 3.461420 3.765353 4.240306 8 H 2.091861 3.041102 2.722607 2.557143 3.717669 9 C 2.893192 3.637454 2.516356 2.768210 3.444725 10 H 3.637388 4.516124 3.078443 2.955551 4.015984 11 C 2.516375 3.078512 1.589469 2.186895 2.192247 12 H 2.768235 2.955650 2.186899 3.062042 2.481102 13 H 3.444743 4.016041 2.192250 2.481095 2.506063 14 C 2.935149 3.507408 3.208259 3.608141 4.157677 15 H 3.704706 4.322483 4.098752 4.321922 5.108846 16 H 2.754992 2.998889 3.326411 3.981734 4.125391 6 7 8 9 10 6 C 0.000000 7 H 1.074601 0.000000 8 H 1.070474 1.818137 0.000000 9 C 2.935102 3.704698 2.754884 0.000000 10 H 3.507293 4.322412 2.998704 1.075831 0.000000 11 C 3.208245 4.098757 3.326372 1.502613 2.207521 12 H 3.608115 4.321913 3.981677 2.144564 3.045812 13 H 4.157672 5.108856 4.125369 2.151350 2.438040 14 C 2.626216 3.039843 2.635841 1.317900 2.075447 15 H 3.039797 3.245642 2.821038 2.097291 2.425969 16 H 2.635913 2.821161 3.042785 2.091859 3.041105 11 12 13 14 15 11 C 0.000000 12 H 1.083248 0.000000 13 H 1.083525 1.755479 0.000000 14 C 2.474366 2.700883 3.342726 0.000000 15 H 3.461411 3.765323 4.240304 1.074601 0.000000 16 H 2.722586 2.557077 3.717637 1.070480 1.818143 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): 4.5838261 3.7461934 2.3583891 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9164292120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.671710582 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 -0.002706586 0.000582640 -0.000258922 2 1 -0.000473322 0.000367902 0.000151310 3 6 0.002693119 -0.001493183 0.000050718 4 1 0.000199694 -0.000243730 0.000113037 5 1 0.000117481 -0.000038897 0.000205489 6 6 -0.017548962 0.000474798 0.002061717 7 1 -0.002541278 0.000678319 0.000632466 8 1 -0.000997675 -0.000327060 0.000220186 9 6 0.002709115 0.000582953 0.000257409 10 1 0.000474328 0.000368162 -0.000151733 11 6 -0.002693916 -0.001493108 -0.000048402 12 1 -0.000199769 -0.000243828 -0.000113596 13 1 -0.000118544 -0.000039701 -0.000205761 14 6 0.017545737 0.000473357 -0.002063962 15 1 0.002541644 0.000678459 -0.000632655 16 1 0.000998933 -0.000327083 -0.000217299 ------------------------------------------------------------------- Cartesian Forces: Max 0.017548962 RMS 0.003756322 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 3.76884 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422356 -0.028365 -0.289459 2 1 0 -1.881891 0.029402 -1.260508 3 6 0 -0.760023 1.221438 0.221032 4 1 0 -0.801984 1.266627 1.302570 5 1 0 -1.237909 2.110640 -0.172948 6 6 0 -1.304563 -1.194084 0.312904 7 1 0 -1.668054 -2.104072 -0.128061 8 1 0 -0.847412 -1.290310 1.276367 9 6 0 1.422332 -0.028374 0.289480 10 1 0 1.881778 0.029380 1.260571 11 6 0 0.760029 1.221427 -0.221044 12 1 0 0.802002 1.266588 -1.302584 13 1 0 1.237912 2.110632 0.172923 14 6 0 1.304582 -1.194082 -0.312913 15 1 0 1.668027 -2.104081 0.128067 16 1 0 0.847512 -1.290287 -1.276408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.503760 2.207826 0.000000 4 H 2.143926 3.044058 1.083294 0.000000 5 H 2.150101 2.434964 1.083640 1.754862 0.000000 6 C 1.317428 2.075054 2.477844 2.699467 3.340912 7 H 2.096420 2.424845 3.464882 3.762764 4.236843 8 H 2.091621 3.040974 2.725848 2.557475 3.717454 9 C 2.903002 3.650163 2.515828 2.766037 3.444721 10 H 3.650100 4.530016 3.079084 2.955524 4.014856 11 C 2.515842 3.079147 1.583031 2.182504 2.187411 12 H 2.766061 2.955618 2.182514 3.059346 2.479867 13 H 3.444725 4.014899 2.187401 2.479843 2.499863 14 C 2.965744 3.542380 3.222178 3.619737 4.171935 15 H 3.746117 4.368273 4.118635 4.340748 5.128250 16 H 2.778276 3.031744 3.336954 3.988706 4.139192 6 7 8 9 10 6 C 0.000000 7 H 1.074548 0.000000 8 H 1.070751 1.818813 0.000000 9 C 2.965702 3.746111 2.778159 0.000000 10 H 3.542274 4.368206 3.031553 1.075846 0.000000 11 C 3.222162 4.118637 3.336904 1.503756 2.207823 12 H 3.619713 4.340741 3.988644 2.143923 3.044071 13 H 4.171921 5.128251 4.139152 2.150103 2.434985 14 C 2.683149 3.114293 2.676967 1.317428 2.075059 15 H 3.114250 3.345899 2.882404 2.096421 2.424853 16 H 2.677050 2.882537 3.064217 2.091614 3.040970 11 12 13 14 15 11 C 0.000000 12 H 1.083296 0.000000 13 H 1.083637 1.754865 0.000000 14 C 2.477834 2.699432 3.340901 0.000000 15 H 3.464873 3.762735 4.236841 1.074548 0.000000 16 H 2.725831 2.557414 3.717422 1.070744 1.818807 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): 4.5939663 3.6788203 2.3349192 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3947957709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674220343 A.U. after 10 cycles Convg = 0.8167D-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 -0.003092864 0.000598068 -0.000050994 2 1 -0.000426669 0.000330913 0.000112587 3 6 0.001834467 -0.001591914 0.000330353 4 1 0.000141624 -0.000243066 0.000167999 5 1 0.000054432 -0.000012260 0.000229317 6 6 -0.015434570 0.000529759 0.001535711 7 1 -0.002163506 0.000658003 0.000506932 8 1 -0.001014138 -0.000269986 0.000204240 9 6 0.003093423 0.000597148 0.000048504 10 1 0.000427510 0.000330602 -0.000112476 11 6 -0.001836644 -0.001592079 -0.000332010 12 1 -0.000142258 -0.000242780 -0.000166347 13 1 -0.000052643 -0.000010948 -0.000228862 14 6 0.015437878 0.000530814 -0.001528373 15 1 0.002163831 0.000658028 -0.000506985 16 1 0.001010127 -0.000270301 -0.000209596 ------------------------------------------------------------------- Cartesian Forces: Max 0.015437878 RMS 0.003315523 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 4.08301 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428468 -0.027172 -0.289587 2 1 0 -1.891823 0.037255 -1.258434 3 6 0 -0.757024 1.218615 0.222195 4 1 0 -0.798408 1.260106 1.304163 5 1 0 -1.236092 2.109607 -0.167108 6 6 0 -1.332861 -1.192695 0.316124 7 1 0 -1.717310 -2.095807 -0.120859 8 1 0 -0.870227 -1.295985 1.276218 9 6 0 1.428446 -0.027182 0.289604 10 1 0 1.891732 0.037231 1.258485 11 6 0 0.757028 1.218606 -0.222205 12 1 0 0.798412 1.260075 -1.304171 13 1 0 1.236117 2.109600 0.167082 14 6 0 1.332881 -1.192693 -0.316128 15 1 0 1.717294 -2.095817 0.120861 16 1 0 0.870273 -1.295962 -1.276257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.504907 2.208085 0.000000 4 H 2.143386 3.042667 1.083554 0.000000 5 H 2.148915 2.432204 1.083942 1.754383 0.000000 6 C 1.316993 2.074716 2.480892 2.697795 3.338874 7 H 2.095507 2.423734 3.467741 3.759950 4.233110 8 H 2.091235 3.040665 2.728918 2.557253 3.716868 9 C 2.915033 3.663981 2.516512 2.765018 3.445899 10 H 3.663932 4.544245 3.079849 2.955395 4.013769 11 C 2.516524 3.079897 1.577924 2.179657 2.183906 12 H 2.765028 2.955460 2.179655 3.058308 2.480690 13 H 3.445919 4.013815 2.183919 2.480703 2.494695 14 C 2.997364 3.577628 3.236032 3.630973 4.186528 15 H 3.787292 4.413409 4.137388 4.357888 5.146942 16 H 2.804916 3.067076 3.349112 3.997068 4.155104 6 7 8 9 10 6 C 0.000000 7 H 1.074414 0.000000 8 H 1.070737 1.819090 0.000000 9 C 2.997323 3.787278 2.804848 0.000000 10 H 3.577535 4.413346 3.066952 1.075878 0.000000 11 C 3.236017 4.137384 3.349089 1.504905 2.208086 12 H 3.630945 4.357870 3.997025 2.143384 3.042681 13 H 4.186528 5.146949 4.155103 2.148915 2.432222 14 C 2.739694 3.187069 2.720280 1.316989 2.074713 15 H 3.187037 3.443100 2.944461 2.095509 2.423739 16 H 2.720320 2.944534 3.089412 2.091239 3.040674 11 12 13 14 15 11 C 0.000000 12 H 1.083551 0.000000 13 H 1.083947 1.754384 0.000000 14 C 2.480885 2.697769 3.338861 0.000000 15 H 3.467738 3.759930 4.233107 1.074414 0.000000 16 H 2.728901 2.557199 3.716843 1.070756 1.819107 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): 4.6061566 3.6099082 2.3108105 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8546687374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676433976 A.U. after 10 cycles Convg = 0.7669D-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 -0.003150850 0.000775683 0.000047961 2 1 -0.000364441 0.000286536 0.000080365 3 6 0.001002496 -0.001595340 0.000627882 4 1 0.000198901 -0.000244679 0.000068056 5 1 0.000121574 -0.000073705 0.000267701 6 6 -0.013658936 0.000500578 0.000981223 7 1 -0.001863075 0.000572308 0.000375343 8 1 -0.000860291 -0.000219928 0.000371931 9 6 0.003153418 0.000777622 -0.000047411 10 1 0.000365312 0.000287422 -0.000080890 11 6 -0.001001327 -0.001595161 -0.000623633 12 1 -0.000198455 -0.000245012 -0.000069983 13 1 -0.000124623 -0.000075939 -0.000268323 14 6 0.013649690 0.000496584 -0.000993756 15 1 0.001863291 0.000572607 -0.000375663 16 1 0.000867317 -0.000219576 -0.000360802 ------------------------------------------------------------------- Cartesian Forces: Max 0.013658936 RMS 0.002939907 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.39724 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435423 -0.025619 -0.289531 2 1 0 -1.901621 0.045314 -1.256585 3 6 0 -0.755339 1.215296 0.223983 4 1 0 -0.793612 1.252852 1.305921 5 1 0 -1.233371 2.108691 -0.160508 6 6 0 -1.361079 -1.191196 0.318957 7 1 0 -1.765642 -2.087209 -0.114351 8 1 0 -0.893397 -1.301222 1.276704 9 6 0 1.435403 -0.025628 0.289551 10 1 0 1.901523 0.045299 1.256642 11 6 0 0.755342 1.215283 -0.223992 12 1 0 0.793631 1.252812 -1.305936 13 1 0 1.233353 2.108681 0.160490 14 6 0 1.361094 -1.191197 -0.318968 15 1 0 1.765617 -2.087216 0.114363 16 1 0 0.893537 -1.301207 -1.276736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075903 0.000000 3 C 1.505351 2.207918 0.000000 4 H 2.142866 3.041754 1.083266 0.000000 5 H 2.147731 2.430116 1.083744 1.753928 0.000000 6 C 1.316949 2.074482 2.483374 2.696198 3.336981 7 H 2.095206 2.422983 3.470119 3.757395 4.229777 8 H 2.091422 3.040926 2.731327 2.556189 3.716001 9 C 2.928648 3.678492 2.518640 2.763337 3.446770 10 H 3.678436 4.558533 3.081266 2.953704 4.011666 11 C 2.518647 3.081319 1.575702 2.177453 2.181097 12 H 2.763358 2.953789 2.177468 3.056327 2.480578 13 H 3.446755 4.011689 2.181070 2.480533 2.487522 14 C 3.029843 3.612948 3.250430 3.640933 4.200668 15 H 3.828834 4.458231 4.156179 4.373273 5.164796 16 H 2.832976 3.102649 3.362103 4.004972 4.170983 6 7 8 9 10 6 C 0.000000 7 H 1.074368 0.000000 8 H 1.071499 1.820335 0.000000 9 C 3.029806 3.828830 2.832829 0.000000 10 H 3.612858 4.458173 3.102434 1.075901 0.000000 11 C 3.250410 4.156180 3.362027 1.505348 2.207911 12 H 3.640910 4.373270 4.004895 2.142863 3.041763 13 H 4.200640 5.164785 4.170904 2.147734 2.430134 14 C 2.795920 3.259015 2.764237 1.316954 2.074496 15 H 3.258978 3.538658 3.006523 2.095203 2.422992 16 H 2.764349 3.006687 3.116598 2.091405 3.040907 11 12 13 14 15 11 C 0.000000 12 H 1.083272 0.000000 13 H 1.083735 1.753930 0.000000 14 C 2.483365 2.696164 3.336974 0.000000 15 H 3.470107 3.757366 4.229774 1.074367 0.000000 16 H 2.731317 2.556140 3.715970 1.071462 1.820299 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): 4.6200806 3.5399811 2.2861795 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2951783901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678384136 A.U. after 10 cycles Convg = 0.7110D-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 -0.003226645 0.000498561 0.000261613 2 1 -0.000326093 0.000278146 0.000052134 3 6 0.001456488 -0.001702350 0.000524772 4 1 0.000065984 -0.000238632 0.000302771 5 1 -0.000075558 0.000074206 0.000250671 6 6 -0.011800470 0.000719771 0.000866829 7 1 -0.001518786 0.000544274 0.000285111 8 1 -0.001035378 -0.000176365 0.000041623 9 6 0.003223963 0.000494124 -0.000267618 10 1 0.000326339 0.000276372 -0.000051115 11 6 -0.001460547 -0.001702163 -0.000530973 12 1 -0.000067193 -0.000237848 -0.000298778 13 1 0.000081217 0.000078299 -0.000249510 14 6 0.011818210 0.000727776 -0.000837456 15 1 0.001519486 0.000543407 -0.000284474 16 1 0.001018984 -0.000177577 -0.000065600 ------------------------------------------------------------------- Cartesian Forces: Max 0.011818210 RMS 0.002589399 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 4.71143 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443129 -0.024244 -0.289242 2 1 0 -1.910901 0.054161 -1.255058 3 6 0 -0.751600 1.211735 0.226043 4 1 0 -0.789810 1.244263 1.309066 5 1 0 -1.232852 2.107712 -0.151490 6 6 0 -1.389012 -1.189248 0.321005 7 1 0 -1.810484 -2.077853 -0.110629 8 1 0 -0.921375 -1.307050 1.276655 9 6 0 1.443112 -0.024253 0.289246 10 1 0 1.910850 0.054128 1.255083 11 6 0 0.751601 1.211732 -0.226051 12 1 0 0.789796 1.244250 -1.309065 13 1 0 1.232913 2.107705 0.151465 14 6 0 1.389033 -1.189245 -0.320998 15 1 0 1.810498 -2.077863 0.110620 16 1 0 0.921284 -1.307029 -1.276688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.507108 2.208534 0.000000 4 H 2.142551 3.041040 1.084184 0.000000 5 H 2.146724 2.427897 1.084855 1.753583 0.000000 6 C 1.316270 2.074225 2.485967 2.693935 3.334304 7 H 2.093839 2.421835 3.472171 3.754166 4.225432 8 H 2.090419 3.040005 2.734390 2.554909 3.714460 9 C 2.943644 3.693295 2.519607 2.763169 3.449682 10 H 3.693272 4.572372 3.080197 2.951762 4.009803 11 C 2.519617 3.080218 1.569714 2.175681 2.178622 12 H 2.763163 2.951778 2.175664 3.057738 2.485287 13 H 3.449728 4.009852 2.178672 2.485353 2.484307 14 C 3.062577 3.648025 3.262862 3.650538 4.215796 15 H 3.868247 4.501046 4.171226 4.385704 5.181672 16 H 2.865491 3.142384 3.376524 4.015353 4.191280 6 7 8 9 10 6 C 0.000000 7 H 1.074041 0.000000 8 H 1.070433 1.819123 0.000000 9 C 3.062540 3.868212 2.865545 0.000000 10 H 3.647954 4.500982 3.142415 1.075994 0.000000 11 C 3.262851 4.171207 3.376572 1.507109 2.208543 12 H 3.650513 4.385667 4.015369 2.142550 3.041054 13 H 4.215819 5.181684 4.191367 2.146721 2.427911 14 C 2.851263 3.327280 2.811469 1.316256 2.074199 15 H 3.327276 3.627736 3.068701 2.093847 2.421829 16 H 2.811399 3.068619 3.148803 2.090448 3.040043 11 12 13 14 15 11 C 0.000000 12 H 1.084175 0.000000 13 H 1.084872 1.753583 0.000000 14 C 2.485965 2.693930 3.334288 0.000000 15 H 3.472182 3.754168 4.225430 1.074044 0.000000 16 H 2.734372 2.554871 3.714451 1.070517 1.819206 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): 4.6363919 3.4725118 2.2624039 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7767372829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680096386 A.U. after 10 cycles Convg = 0.7153D-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 -0.002617025 0.001316508 0.000066187 2 1 -0.000209023 0.000192088 0.000046523 3 6 -0.000784617 -0.001408268 0.001229971 4 1 0.000400109 -0.000250340 -0.000216411 5 1 0.000438612 -0.000350471 0.000373183 6 6 -0.010857283 0.000328787 0.000038265 7 1 -0.001453670 0.000325310 0.000136482 8 1 -0.000366703 -0.000148669 0.000864830 9 6 0.002624308 0.001327399 -0.000055898 10 1 0.000210844 0.000196403 -0.000048225 11 6 0.000790944 -0.001408969 -0.001217714 12 1 -0.000398359 -0.000251710 0.000209968 13 1 -0.000449497 -0.000358366 -0.000375132 14 6 0.010816954 0.000308506 -0.000101830 15 1 0.001452370 0.000327716 -0.000138384 16 1 0.000402036 -0.000145926 -0.000811817 ------------------------------------------------------------------- Cartesian Forces: Max 0.010857283 RMS 0.002364651 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 -1.443009 -0.023895 -0.289224 2 1 0 -1.910393 0.053703 -1.255179 3 6 0 -0.753132 1.211513 0.226207 4 1 0 -0.788407 1.244532 1.308410 5 1 0 -1.230935 2.107565 -0.152189 6 6 0 -1.389100 -1.189387 0.321166 7 1 0 -1.811448 -2.077878 -0.109893 8 1 0 -0.919367 -1.306449 1.277818 9 6 0 1.442992 -0.023903 0.289240 10 1 0 1.910328 0.053692 1.255218 11 6 0 0.753134 1.211502 -0.226214 12 1 0 0.788414 1.244501 -1.308421 13 1 0 1.230930 2.107554 0.152171 14 6 0 1.389110 -1.189390 -0.321174 15 1 0 1.811436 -2.077884 0.109897 16 1 0 0.919482 -1.306432 -1.277825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075890 0.000000 3 C 1.505932 2.207777 0.000000 4 H 2.142393 3.041203 1.083282 0.000000 5 H 2.146364 2.428292 1.083692 1.753285 0.000000 6 C 1.316759 2.074098 2.485516 2.694336 3.334513 7 H 2.094458 2.421798 3.471756 3.754545 4.225721 8 H 2.091594 3.041089 2.733798 2.554524 3.714497 9 C 2.943403 3.692756 2.520553 2.761663 3.447884 10 H 3.692721 4.571652 3.081141 2.950271 4.008331 11 C 2.520560 3.081177 1.572744 2.175434 2.178288 12 H 2.761673 2.950322 2.175439 3.055188 2.481839 13 H 3.447876 4.008348 2.178273 2.481818 2.480608 14 C 3.062727 3.647516 3.263918 3.649809 4.214630 15 H 3.869054 4.501012 4.172610 4.385667 5.180994 16 H 2.864192 3.139853 3.376359 4.014090 4.188882 6 7 8 9 10 6 C 0.000000 7 H 1.074060 0.000000 8 H 1.072164 1.821168 0.000000 9 C 3.062698 3.869044 2.864079 0.000000 10 H 3.647455 4.500970 3.139692 1.075890 0.000000 11 C 3.263903 4.172605 3.376307 1.505929 2.207773 12 H 3.649786 4.385654 4.014037 2.142392 3.041211 13 H 4.214610 5.180983 4.188827 2.146361 2.428300 14 C 2.851500 3.328307 2.810613 1.316764 2.074110 15 H 3.328287 3.629545 3.068621 2.094458 2.421809 16 H 2.810698 3.068741 3.148440 2.091563 3.041056 11 12 13 14 15 11 C 0.000000 12 H 1.083285 0.000000 13 H 1.083684 1.753285 0.000000 14 C 2.485511 2.694313 3.334503 0.000000 15 H 3.471749 3.754524 4.225715 1.074059 0.000000 16 H 2.733780 2.554482 3.714457 1.072116 1.821124 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): 4.6364710 3.4715148 2.2621334 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7620723115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680101542 A.U. after 8 cycles Convg = 0.9121D-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 -0.002966726 0.000456495 0.000323331 2 1 -0.000293609 0.000273488 -0.000006711 3 6 0.001235038 -0.001711756 0.000731998 4 1 0.000048433 -0.000252120 0.000355688 5 1 -0.000143466 0.000188547 0.000216706 6 6 -0.010187345 0.000827622 0.000944700 7 1 -0.001328682 0.000336184 0.000161357 8 1 -0.001087826 -0.000119555 -0.000254266 9 6 0.002966561 0.000451021 -0.000327660 10 1 0.000292948 0.000272077 0.000006906 11 6 -0.001238825 -0.001713507 -0.000736355 12 1 -0.000048715 -0.000251680 -0.000353063 13 1 0.000147201 0.000192762 -0.000215431 14 6 0.010207754 0.000837781 -0.000909572 15 1 0.001329137 0.000335473 -0.000160104 16 1 0.001068122 -0.000122831 0.000222475 ------------------------------------------------------------------- Cartesian Forces: Max 0.010207754 RMS 0.002266173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000089264 Magnitude of corrector gradient = 0.0159220964 Magnitude of analytic gradient = 0.0157005045 Magnitude of difference = 0.0025075901 Angle between gradients (degrees)= 9.0609 Pt 16 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 -1.443138 -0.024053 -0.289192 2 1 0 -1.910275 0.053857 -1.255325 3 6 0 -0.752383 1.211504 0.226149 4 1 0 -0.789335 1.244327 1.308969 5 1 0 -1.232251 2.107626 -0.151596 6 6 0 -1.388995 -1.189238 0.321010 7 1 0 -1.810486 -2.077724 -0.110423 8 1 0 -0.921482 -1.306411 1.277566 9 6 0 1.443122 -0.024062 0.289202 10 1 0 1.910213 0.053834 1.255358 11 6 0 0.752385 1.211496 -0.226157 12 1 0 0.789336 1.244302 -1.308975 13 1 0 1.232273 2.107617 0.151573 14 6 0 1.389013 -1.189238 -0.321010 15 1 0 1.810488 -2.077732 0.110422 16 1 0 0.921465 -1.306400 -1.277589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075965 0.000000 3 C 1.506426 2.208082 0.000000 4 H 2.142514 3.041271 1.083947 0.000000 5 H 2.146500 2.428148 1.084434 1.753484 0.000000 6 C 1.316409 2.074090 2.485525 2.694048 3.334252 7 H 2.093911 2.421651 3.471582 3.754124 4.225305 8 H 2.090764 3.040325 2.733855 2.554352 3.714125 9 C 2.943644 3.692819 2.520088 2.762716 3.449060 10 H 3.692786 4.571615 3.080404 2.950882 4.009071 11 C 2.520095 3.080434 1.571276 2.175911 2.178850 12 H 2.762721 2.950922 2.175909 3.057095 2.484284 13 H 3.449075 4.009103 2.178863 2.484297 2.483101 14 C 3.062638 3.647401 3.263207 3.650242 4.215333 15 H 3.868252 4.500335 4.171424 4.385393 5.181132 16 H 2.865779 3.141584 3.376809 4.015386 4.190695 6 7 8 9 10 6 C 0.000000 7 H 1.073870 0.000000 8 H 1.071119 1.819825 0.000000 9 C 3.062602 3.868228 2.865770 0.000000 10 H 3.647329 4.500278 3.141538 1.075964 0.000000 11 C 3.263192 4.171410 3.376813 1.506425 2.208083 12 H 3.650218 4.385368 4.015374 2.142512 3.041280 13 H 4.215331 5.181130 4.190717 2.146499 2.428162 14 C 2.851231 3.327243 2.812039 1.316404 2.074081 15 H 3.327230 3.627703 3.069336 2.093914 2.421652 16 H 2.812022 3.069327 3.150439 2.090777 3.040342 11 12 13 14 15 11 C 0.000000 12 H 1.083946 0.000000 13 H 1.084438 1.753485 0.000000 14 C 2.485521 2.694031 3.334240 0.000000 15 H 3.471582 3.754111 4.225302 1.073870 0.000000 16 H 2.733843 2.554315 3.714111 1.071154 1.819859 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): 4.6369758 3.4719169 2.2624023 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7740109356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680101989 A.U. after 8 cycles Convg = 0.7919D-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 -0.002732400 0.000950944 0.000062101 2 1 -0.000238084 0.000232757 0.000030519 3 6 0.000133810 -0.001393854 0.001119726 4 1 0.000270953 -0.000270554 -0.000070821 5 1 0.000238877 -0.000158985 0.000304773 6 6 -0.010612430 0.000582655 0.000528380 7 1 -0.001445051 0.000216873 0.000092596 8 1 -0.000606477 -0.000158328 0.000404339 9 6 0.002735055 0.000954790 -0.000059572 10 1 0.000239950 0.000234389 -0.000030734 11 6 -0.000132865 -0.001394358 -0.001117129 12 1 -0.000270747 -0.000270891 0.000069959 13 1 -0.000241698 -0.000160946 -0.000305025 14 6 0.010594194 0.000574940 -0.000553325 15 1 0.001444986 0.000217302 -0.000093153 16 1 0.000621926 -0.000156735 -0.000382634 ------------------------------------------------------------------- Cartesian Forces: Max 0.010612430 RMS 0.002307565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034556 Magnitude of corrector gradient = 0.0157972518 Magnitude of analytic gradient = 0.0159872792 Magnitude of difference = 0.0015615580 Angle between gradients (degrees)= 5.5903 Pt 16 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: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31364 NET REACTION COORDINATE UP TO THIS POINT = 5.02507 # OF POINTS ALONG THE PATH = 16 # 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 -1.450597 -0.021938 -0.288940 2 1 0 -1.918675 0.062055 -1.254140 3 6 0 -0.752269 1.207530 0.228947 4 1 0 -0.782870 1.235894 1.311201 5 1 0 -1.227851 2.106812 -0.143735 6 6 0 -1.417122 -1.187630 0.323418 7 1 0 -1.857335 -2.069078 -0.105173 8 1 0 -0.945016 -1.310993 1.279274 9 6 0 1.450581 -0.021947 0.288960 10 1 0 1.918612 0.062056 1.254182 11 6 0 0.752270 1.207516 -0.228953 12 1 0 0.782872 1.235855 -1.311212 13 1 0 1.227835 2.106800 0.143714 14 6 0 1.417130 -1.187635 -0.323432 15 1 0 1.857313 -2.069081 0.105187 16 1 0 0.945211 -1.310985 -1.279278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.505809 2.207297 0.000000 4 H 2.142067 3.041204 1.083058 0.000000 5 H 2.145291 2.427193 1.083410 1.753096 0.000000 6 C 1.317171 2.074116 2.487518 2.692853 3.332777 7 H 2.095230 2.421904 3.474042 3.752790 4.223245 8 H 2.092025 3.041621 2.735561 2.552243 3.712996 9 C 2.958176 3.706764 2.523443 2.759609 3.448599 10 H 3.706731 4.584370 3.081692 2.946041 4.004426 11 C 2.523446 3.081725 1.572676 2.174749 2.176436 12 H 2.759614 2.946085 2.174753 3.054275 2.482857 13 H 3.448582 4.004435 2.176411 2.482829 2.472453 14 C 3.095787 3.681784 3.278450 3.658622 4.228663 15 H 3.910039 4.543963 4.190635 4.398625 5.197911 16 H 2.895222 3.176116 3.391033 4.022865 4.206304 6 7 8 9 10 6 C 0.000000 7 H 1.074444 0.000000 8 H 1.073202 1.823105 0.000000 9 C 3.095759 3.910038 2.895038 0.000000 10 H 3.681733 4.543936 3.175887 1.075994 0.000000 11 C 3.278429 4.190636 3.390931 1.505805 2.207289 12 H 3.658588 4.398614 4.022766 2.142066 3.041209 13 H 4.228636 5.197901 4.206196 2.145291 2.427198 14 C 2.907129 3.398043 2.857205 1.317184 2.074145 15 H 3.398015 3.720600 3.131490 2.095224 2.421919 16 H 2.857354 3.131692 3.181061 2.091982 3.041574 11 12 13 14 15 11 C 0.000000 12 H 1.083062 0.000000 13 H 1.083400 1.753096 0.000000 14 C 2.487511 2.692822 3.332770 0.000000 15 H 3.474026 3.752760 4.223234 1.074441 0.000000 16 H 2.735554 2.552208 3.712955 1.073109 1.823015 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): 4.6527374 3.4032370 2.2376942 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1969172573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681600565 A.U. after 10 cycles Convg = 0.3902D-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 -0.003108562 -0.000334833 0.000574673 2 1 -0.000230349 0.000286778 0.000015640 3 6 0.002360478 -0.001713803 0.000511618 4 1 -0.000080850 -0.000255758 0.000516040 5 1 -0.000414863 0.000337867 0.000197067 6 6 -0.008652967 0.001198022 0.000880180 7 1 -0.000884840 0.000585465 0.000199357 8 1 -0.001389821 -0.000106292 -0.000753337 9 6 0.003105830 -0.000345771 -0.000586715 10 1 0.000227950 0.000282686 -0.000014849 11 6 -0.002365127 -0.001713317 -0.000517486 12 1 0.000080673 -0.000255106 -0.000512933 13 1 0.000420541 0.000343227 -0.000195708 14 6 0.008694041 0.001218405 -0.000810795 15 1 0.000886616 0.000583171 -0.000197276 16 1 0.001351250 -0.000110741 0.000694525 ------------------------------------------------------------------- Cartesian Forces: Max 0.008694041 RMS 0.002048147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 -1.451010 -0.022410 -0.288722 2 1 0 -1.918439 0.062570 -1.254214 3 6 0 -0.750295 1.207502 0.228902 4 1 0 -0.783947 1.235140 1.312190 5 1 0 -1.230429 2.106804 -0.142155 6 6 0 -1.416802 -1.187143 0.322986 7 1 0 -1.854616 -2.068281 -0.106802 8 1 0 -0.949363 -1.311367 1.278372 9 6 0 1.450996 -0.022420 0.288730 10 1 0 1.918378 0.062546 1.254244 11 6 0 0.750294 1.207494 -0.228909 12 1 0 0.783949 1.235115 -1.312196 13 1 0 1.230445 2.106797 0.142135 14 6 0 1.416822 -1.187142 -0.322985 15 1 0 1.854620 -2.068288 0.106804 16 1 0 0.949332 -1.311364 -1.278405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076051 0.000000 3 C 1.507190 2.207955 0.000000 4 H 2.142271 3.041122 1.084163 0.000000 5 H 2.145621 2.426711 1.084876 1.753358 0.000000 6 C 1.316040 2.073881 2.487451 2.691930 3.331843 7 H 2.093223 2.420982 3.473180 3.751328 4.221634 8 H 2.090178 3.039869 2.736004 2.552098 3.712248 9 C 2.958900 3.706884 2.522295 2.761141 3.450985 10 H 3.706850 4.584051 3.079621 2.946336 4.005484 11 C 2.522297 3.079649 1.568872 2.174775 2.177051 12 H 2.761143 2.946374 2.174776 3.057074 2.487279 13 H 3.450994 4.005511 2.177060 2.487286 2.477240 14 C 3.095519 3.681431 3.276477 3.658502 4.229742 15 H 3.907589 4.541905 4.187039 4.396320 5.197202 16 H 2.898710 3.179999 3.391961 4.024938 4.210261 6 7 8 9 10 6 C 0.000000 7 H 1.073686 0.000000 8 H 1.070838 1.819645 0.000000 9 C 3.095484 3.907565 2.898706 0.000000 10 H 3.681357 4.541844 3.179962 1.076050 0.000000 11 C 3.276459 4.187024 3.391960 1.507189 2.207955 12 H 3.658478 4.396296 4.024920 2.142267 3.041129 13 H 4.229736 5.197196 4.210278 2.145623 2.426726 14 C 2.906322 3.394915 2.859827 1.316032 2.073869 15 H 3.394902 3.715381 3.131745 2.093224 2.420979 16 H 2.859804 3.131725 3.184675 2.090205 3.039900 11 12 13 14 15 11 C 0.000000 12 H 1.084162 0.000000 13 H 1.084880 1.753359 0.000000 14 C 2.487447 2.691913 3.331833 0.000000 15 H 3.473181 3.751316 4.221632 1.073687 0.000000 16 H 2.736001 2.552067 3.712248 1.070890 1.819694 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): 4.6547076 3.4046816 2.2385990 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2484074335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681608353 A.U. after 9 cycles Convg = 0.6583D-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 -0.002402745 0.001311302 -0.000054389 2 1 -0.000160308 0.000176521 0.000033035 3 6 -0.000240379 -0.001231952 0.001260093 4 1 0.000320670 -0.000265512 -0.000168194 5 1 0.000359931 -0.000324855 0.000374230 6 6 -0.009513736 0.000385468 0.000154658 7 1 -0.001285595 0.000100266 -0.000023852 8 1 -0.000319399 -0.000150366 0.000738391 9 6 0.002404001 0.001318008 0.000057669 10 1 0.000162799 0.000178333 -0.000032563 11 6 0.000241419 -0.001231806 -0.001258429 12 1 -0.000320772 -0.000265611 0.000167864 13 1 -0.000361956 -0.000327032 -0.000374535 14 6 0.009489741 0.000373126 -0.000191310 15 1 0.001285323 0.000100961 0.000022580 16 1 0.000341008 -0.000146851 -0.000705248 ------------------------------------------------------------------- Cartesian Forces: Max 0.009513736 RMS 0.002082455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000191242 Magnitude of corrector gradient = 0.0141923807 Magnitude of analytic gradient = 0.0144276730 Magnitude of difference = 0.0036952188 Angle between gradients (degrees)= 14.8069 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 -1.450792 -0.021947 -0.288747 2 1 0 -1.918158 0.062328 -1.254232 3 6 0 -0.751538 1.207358 0.229219 4 1 0 -0.782620 1.235162 1.311784 5 1 0 -1.228474 2.106796 -0.142507 6 6 0 -1.416912 -1.187427 0.323159 7 1 0 -1.855875 -2.068609 -0.106289 8 1 0 -0.946667 -1.311212 1.279204 9 6 0 1.450776 -0.021955 0.288761 10 1 0 1.918103 0.062318 1.254267 11 6 0 0.751538 1.207348 -0.229225 12 1 0 0.782618 1.235133 -1.311791 13 1 0 1.228478 2.106787 0.142488 14 6 0 1.416922 -1.187430 -0.323167 15 1 0 1.855863 -2.068615 0.106296 16 1 0 0.946786 -1.311198 -1.279225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075962 0.000000 3 C 1.506132 2.207424 0.000000 4 H 2.142073 3.041287 1.083369 0.000000 5 H 2.145310 2.427230 1.083806 1.753139 0.000000 6 C 1.316784 2.073957 2.487277 2.692331 3.332305 7 H 2.094328 2.421269 3.473340 3.752028 4.222434 8 H 2.091606 3.041168 2.735643 2.551861 3.712608 9 C 2.958481 3.706433 2.522884 2.759525 3.449051 10 H 3.706405 4.583608 3.080394 2.944958 4.003975 11 C 2.522888 3.080420 1.571435 2.174655 2.176460 12 H 2.759526 2.944991 2.174653 3.055015 2.484253 13 H 3.449051 4.003992 2.176455 2.484250 2.473426 14 C 3.095693 3.681240 3.277554 3.657869 4.228792 15 H 3.908820 4.542597 4.188753 4.396560 5.197028 16 H 2.896825 3.177279 3.391583 4.023447 4.207917 6 7 8 9 10 6 C 0.000000 7 H 1.074056 0.000000 8 H 1.072601 1.822059 0.000000 9 C 3.095665 3.908810 2.896704 0.000000 10 H 3.681188 4.542562 3.177124 1.075964 0.000000 11 C 3.277537 4.188748 3.391519 1.506130 2.207422 12 H 3.657839 4.396543 4.023375 2.142072 3.041295 13 H 4.228779 5.197023 4.207861 2.145310 2.427238 14 C 2.906605 3.396279 2.858228 1.316789 2.073970 15 H 3.396259 3.717821 3.131062 2.094327 2.421278 16 H 2.858325 3.131191 3.182879 2.091586 3.041148 11 12 13 14 15 11 C 0.000000 12 H 1.083368 0.000000 13 H 1.083804 1.753139 0.000000 14 C 2.487271 2.692309 3.332297 0.000000 15 H 3.473333 3.752010 4.222428 1.074056 0.000000 16 H 2.735634 2.551825 3.712578 1.072563 1.822024 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): 4.6539703 3.4040223 2.2383016 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2249026238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681608950 A.U. after 9 cycles Convg = 0.4673D-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 -0.002804769 0.000164482 0.000388405 2 1 -0.000235790 0.000266140 -0.000005284 3 6 0.001538137 -0.001533406 0.000746997 4 1 0.000033002 -0.000256483 0.000326414 5 1 -0.000200267 0.000168488 0.000244697 6 6 -0.008879074 0.000965600 0.000781959 7 1 -0.001062798 0.000327608 0.000111909 8 1 -0.001087536 -0.000103079 -0.000390875 9 6 0.002804732 0.000160212 -0.000392884 10 1 0.000233923 0.000264481 0.000004825 11 6 -0.001539145 -0.001532648 -0.000746983 12 1 -0.000032659 -0.000256341 -0.000326572 13 1 0.000201241 0.000169597 -0.000244537 14 6 0.008897043 0.000973516 -0.000753604 15 1 0.001063188 0.000327220 -0.000111294 16 1 0.001070774 -0.000105386 0.000366825 ------------------------------------------------------------------- Cartesian Forces: Max 0.008897043 RMS 0.002008784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000087756 Magnitude of corrector gradient = 0.0140377439 Magnitude of analytic gradient = 0.0139172619 Magnitude of difference = 0.0025062839 Angle between gradients (degrees)= 10.2756 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 -1.450951 -0.022229 -0.288688 2 1 0 -1.918183 0.062367 -1.254285 3 6 0 -0.750831 1.207422 0.229044 4 1 0 -0.783568 1.235177 1.312139 5 1 0 -1.229940 2.106770 -0.142180 6 6 0 -1.416837 -1.187235 0.323090 7 1 0 -1.854717 -2.068548 -0.106590 8 1 0 -0.948382 -1.311053 1.278790 9 6 0 1.450936 -0.022238 0.288700 10 1 0 1.918117 0.062347 1.254321 11 6 0 0.750831 1.207412 -0.229050 12 1 0 0.783572 1.235148 -1.312147 13 1 0 1.229946 2.106762 0.142161 14 6 0 1.416854 -1.187235 -0.323093 15 1 0 1.854712 -2.068555 0.106595 16 1 0 0.948416 -1.311045 -1.278824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076030 0.000000 3 C 1.506737 2.207742 0.000000 4 H 2.142223 3.041277 1.083946 0.000000 5 H 2.145448 2.426940 1.084518 1.753273 0.000000 6 C 1.316311 2.073876 2.487326 2.692086 3.331947 7 H 2.093707 2.421163 3.473211 3.751633 4.221953 8 H 2.090605 3.040274 2.735637 2.551776 3.712135 9 C 2.958771 3.706605 2.522578 2.760711 3.450425 10 H 3.706569 4.583700 3.079882 2.945840 4.005015 11 C 2.522582 3.079914 1.569980 2.174951 2.177119 12 H 2.760717 2.945886 2.174955 3.056600 2.486519 13 H 3.450427 4.005038 2.177117 2.486513 2.476266 14 C 3.095599 3.681181 3.276904 3.658404 4.229506 15 H 3.907827 4.541757 4.187586 4.396419 5.197144 16 H 2.897996 3.178719 3.391723 4.024438 4.209353 6 7 8 9 10 6 C 0.000000 7 H 1.073814 0.000000 8 H 1.071515 1.820582 0.000000 9 C 3.095564 3.907810 2.897938 0.000000 10 H 3.681109 4.541703 3.178623 1.076028 0.000000 11 C 3.276885 4.187576 3.391692 1.506736 2.207741 12 H 3.658379 4.396401 4.024395 2.142219 3.041284 13 H 4.229493 5.197137 4.209335 2.145450 2.426955 14 C 2.906434 3.395108 2.859318 1.316309 2.073874 15 H 3.395089 3.715550 3.131324 2.093707 2.421165 16 H 2.859349 3.131373 3.184216 2.090617 3.040288 11 12 13 14 15 11 C 0.000000 12 H 1.083946 0.000000 13 H 1.084518 1.753275 0.000000 14 C 2.487321 2.692065 3.331939 0.000000 15 H 3.473208 3.751615 4.221951 1.073813 0.000000 16 H 2.735634 2.551741 3.712124 1.071534 1.820599 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): 4.6544903 3.4043647 2.2384971 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2383842356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681610262 A.U. after 8 cycles Convg = 0.8966D-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 -0.002559174 0.000846909 0.000067252 2 1 -0.000186451 0.000219454 0.000025505 3 6 0.000449654 -0.001285788 0.001114208 4 1 0.000230010 -0.000273490 -0.000037325 5 1 0.000188220 -0.000158148 0.000321591 6 6 -0.009235976 0.000610144 0.000424644 7 1 -0.001217992 0.000189486 0.000026173 8 1 -0.000617022 -0.000148712 0.000308178 9 6 0.002559152 0.000848539 -0.000067729 10 1 0.000187639 0.000219815 -0.000024893 11 6 -0.000449998 -0.001285398 -0.001114690 12 1 -0.000230298 -0.000273299 0.000037973 13 1 -0.000188007 -0.000158435 -0.000321517 14 6 0.009227596 0.000606734 -0.000437221 15 1 0.001218265 0.000189300 -0.000026493 16 1 0.000624382 -0.000147112 -0.000295657 ------------------------------------------------------------------- Cartesian Forces: Max 0.009235976 RMS 0.002026358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034319 Magnitude of corrector gradient = 0.0139764333 Magnitude of analytic gradient = 0.0140390185 Magnitude of difference = 0.0015319392 Angle between gradients (degrees)= 6.2640 Pt 17 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: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31276 NET REACTION COORDINATE UP TO THIS POINT = 5.33783 # OF POINTS ALONG THE PATH = 17 # 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 -1.458684 -0.020024 -0.288281 2 1 0 -1.925624 0.071099 -1.253460 3 6 0 -0.750184 1.203131 0.232376 4 1 0 -0.776864 1.225645 1.315349 5 1 0 -1.225902 2.106109 -0.132747 6 6 0 -1.444785 -1.185386 0.325141 7 1 0 -1.899761 -2.059422 -0.102778 8 1 0 -0.974241 -1.315858 1.280161 9 6 0 1.458666 -0.020035 0.288297 10 1 0 1.925564 0.071086 1.253499 11 6 0 0.750184 1.203119 -0.232381 12 1 0 0.776854 1.225612 -1.315353 13 1 0 1.225912 2.106102 0.132723 14 6 0 1.444797 -1.185388 -0.325149 15 1 0 1.899740 -2.059428 0.102793 16 1 0 0.974382 -1.315844 -1.280213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076062 0.000000 3 C 1.506374 2.207004 0.000000 4 H 2.142008 3.041613 1.083535 0.000000 5 H 2.144487 2.426289 1.083971 1.753235 0.000000 6 C 1.317022 2.074113 2.489195 2.690670 3.330393 7 H 2.094780 2.421541 3.475357 3.750153 4.219791 8 H 2.091382 3.041055 2.737401 2.549399 3.710728 9 C 2.973780 3.720046 2.525526 2.757561 3.450315 10 H 3.720015 4.595269 3.079586 2.939379 3.999342 11 C 2.525530 3.079614 1.570702 2.174362 2.174910 12 H 2.757556 2.939408 2.174354 3.055262 2.486938 13 H 3.450321 3.999366 2.174913 2.486950 2.466145 14 C 3.128839 3.714870 3.291474 3.666073 4.243066 15 H 3.948559 4.583883 4.205138 4.407517 5.213139 16 H 2.929656 3.214710 3.406947 4.032737 4.227019 6 7 8 9 10 6 C 0.000000 7 H 1.074270 0.000000 8 H 1.072613 1.822634 0.000000 9 C 3.128807 3.948554 2.929504 0.000000 10 H 3.714811 4.583848 3.214528 1.076063 0.000000 11 C 3.291456 4.205138 3.406857 1.506373 2.207002 12 H 3.666035 4.407500 4.032629 2.142007 3.041622 13 H 4.243059 5.213146 4.226949 2.144489 2.426302 14 C 2.961852 3.464023 2.906164 1.317026 2.074124 15 H 3.463992 3.805059 3.193565 2.094775 2.421545 16 H 2.906295 3.193738 3.217553 2.091381 3.041055 11 12 13 14 15 11 C 0.000000 12 H 1.083533 0.000000 13 H 1.083973 1.753237 0.000000 14 C 2.489189 2.690645 3.330385 0.000000 15 H 3.475347 3.750134 4.219785 1.074269 0.000000 16 H 2.737406 2.549363 3.710710 1.072593 1.822611 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): 4.6718462 3.3375892 2.2143712 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6819763014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682933538 A.U. after 10 cycles Convg = 0.2921D-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 -0.002736448 -0.000244851 0.000558764 2 1 -0.000175312 0.000230797 0.000018157 3 6 0.001997423 -0.001397203 0.000715626 4 1 0.000017596 -0.000257749 0.000226724 5 1 -0.000267665 0.000096323 0.000297496 6 6 -0.007787619 0.001204153 0.000228243 7 1 -0.000757548 0.000476902 0.000091961 8 1 -0.001015601 -0.000108719 -0.000215430 9 6 0.002735532 -0.000247122 -0.000563950 10 1 0.000172696 0.000228815 -0.000018165 11 6 -0.001996483 -0.001394551 -0.000713381 12 1 -0.000016700 -0.000257813 -0.000228417 13 1 0.000266873 0.000095174 -0.000297956 14 6 0.007801139 0.001208906 -0.000212425 15 1 0.000758429 0.000476015 -0.000091790 16 1 0.001003691 -0.000109077 0.000204543 ------------------------------------------------------------------- Cartesian Forces: Max 0.007801139 RMS 0.001812243 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 -1.459048 -0.020438 -0.288055 2 1 0 -1.925549 0.071370 -1.253426 3 6 0 -0.748406 1.203114 0.232329 4 1 0 -0.777090 1.224937 1.315783 5 1 0 -1.227971 2.105847 -0.131238 6 6 0 -1.444581 -1.184920 0.324706 7 1 0 -1.897102 -2.058827 -0.104426 8 1 0 -0.976791 -1.316175 1.279688 9 6 0 1.459031 -0.020448 0.288066 10 1 0 1.925469 0.071346 1.253467 11 6 0 0.748406 1.203105 -0.232334 12 1 0 0.777096 1.224910 -1.315791 13 1 0 1.227974 2.105840 0.131222 14 6 0 1.444598 -1.184921 -0.324709 15 1 0 1.897094 -2.058835 0.104434 16 1 0 0.976856 -1.316159 -1.279736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076101 0.000000 3 C 1.507611 2.207708 0.000000 4 H 2.142037 3.041465 1.084054 0.000000 5 H 2.144546 2.425906 1.084938 1.753045 0.000000 6 C 1.315942 2.073667 2.489157 2.689831 3.329258 7 H 2.092998 2.420486 3.474646 3.748937 4.218171 8 H 2.090293 3.040080 2.737871 2.549202 3.709992 9 C 2.974408 3.720216 2.524478 2.758155 3.452090 10 H 3.720171 4.595089 3.077861 2.939129 4.000098 11 C 2.524484 3.077903 1.567278 2.173541 2.175139 12 H 2.758165 2.939189 2.173547 3.056252 2.489881 13 H 3.452092 4.000128 2.175136 2.489871 2.469929 14 C 3.128662 3.714656 3.289722 3.665314 4.243726 15 H 3.946239 4.581938 4.201826 4.404746 5.212116 16 H 2.931886 3.217123 3.407287 4.033635 4.229708 6 7 8 9 10 6 C 0.000000 7 H 1.073612 0.000000 8 H 1.071469 1.820515 0.000000 9 C 3.128626 3.946222 2.931800 0.000000 10 H 3.714571 4.581873 3.216988 1.076099 0.000000 11 C 3.289704 4.201818 3.407240 1.507609 2.207704 12 H 3.665291 4.404732 4.033576 2.142034 3.041472 13 H 4.243711 5.212109 4.229674 2.144548 2.425921 14 C 2.961266 3.461097 2.907652 1.315940 2.073664 15 H 3.461074 3.799940 3.192488 2.092999 2.420487 16 H 2.907716 3.192577 3.219843 2.090302 3.040091 11 12 13 14 15 11 C 0.000000 12 H 1.084056 0.000000 13 H 1.084937 1.753048 0.000000 14 C 2.489153 2.689811 3.329250 0.000000 15 H 3.474644 3.748922 4.218170 1.073612 0.000000 16 H 2.737869 2.549163 3.709978 1.071486 1.820531 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): 4.6738187 3.3389884 2.2152415 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7334144135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682937856 A.U. after 9 cycles Convg = 0.1577D-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 -0.002125856 0.001276935 -0.000010964 2 1 -0.000123839 0.000171900 0.000024784 3 6 -0.000180238 -0.001178055 0.001221527 4 1 0.000269881 -0.000265033 -0.000058769 5 1 0.000311812 -0.000298525 0.000383732 6 6 -0.008124356 0.000330609 0.000220261 7 1 -0.001132920 0.000064489 -0.000059269 8 1 -0.000455005 -0.000102591 0.000495445 9 6 0.002124695 0.001278478 0.000011301 10 1 0.000125106 0.000172230 -0.000023419 11 6 0.000180004 -0.001178197 -0.001223498 12 1 -0.000270357 -0.000264683 0.000060173 13 1 -0.000311105 -0.000298319 -0.000383560 14 6 0.008119357 0.000327755 -0.000232651 15 1 0.001132761 0.000064581 0.000058951 16 1 0.000460060 -0.000101574 -0.000484043 ------------------------------------------------------------------- Cartesian Forces: Max 0.008124356 RMS 0.001796581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000109547 Magnitude of corrector gradient = 0.0124481904 Magnitude of analytic gradient = 0.0124470781 Magnitude of difference = 0.0029687170 Angle between gradients (degrees)= 13.6974 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 -1.458812 -0.019960 -0.288118 2 1 0 -1.925129 0.071274 -1.253532 3 6 0 -0.749616 1.202953 0.232663 4 1 0 -0.776277 1.224856 1.315645 5 1 0 -1.226256 2.105857 -0.131445 6 6 0 -1.444582 -1.185222 0.324850 7 1 0 -1.898546 -2.059094 -0.103919 8 1 0 -0.975519 -1.315905 1.280433 9 6 0 1.458795 -0.019970 0.288131 10 1 0 1.925065 0.071254 1.253570 11 6 0 0.749616 1.202943 -0.232669 12 1 0 0.776270 1.224829 -1.315650 13 1 0 1.226268 2.105848 0.131425 14 6 0 1.444596 -1.185223 -0.324856 15 1 0 1.898535 -2.059102 0.103926 16 1 0 0.975608 -1.315886 -1.280474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076010 0.000000 3 C 1.506549 2.207103 0.000000 4 H 2.141840 3.041593 1.083532 0.000000 5 H 2.144231 2.426320 1.083972 1.752916 0.000000 6 C 1.316727 2.073885 2.488947 2.690127 3.329726 7 H 2.094126 2.420906 3.474806 3.749531 4.218951 8 H 2.091268 3.040889 2.737426 2.548804 3.710084 9 C 2.973969 3.719676 2.525014 2.756977 3.450316 10 H 3.719644 4.594514 3.078459 2.938009 3.998587 11 C 2.525019 3.078489 1.569787 2.173961 2.174757 12 H 2.756976 2.938045 2.173955 3.055178 2.487702 13 H 3.450323 3.998612 2.174761 2.487712 2.466571 14 C 3.128733 3.714334 3.290711 3.664970 4.242884 15 H 3.947605 4.582751 4.203603 4.405367 5.212159 16 H 2.930972 3.215465 3.407423 4.032902 4.228096 6 7 8 9 10 6 C 0.000000 7 H 1.074048 0.000000 8 H 1.072492 1.822290 0.000000 9 C 3.128699 3.947591 2.930869 0.000000 10 H 3.714266 4.582702 3.215325 1.076012 0.000000 11 C 3.290694 4.203597 3.407369 1.506547 2.207104 12 H 3.664938 4.405348 4.032833 2.141839 3.041604 13 H 4.242876 5.212158 4.228058 2.144231 2.426335 14 C 2.961329 3.462523 2.907058 1.316727 2.073888 15 H 3.462500 3.802766 3.193227 2.094126 2.420909 16 H 2.907139 3.193337 3.219494 2.091265 3.040889 11 12 13 14 15 11 C 0.000000 12 H 1.083530 0.000000 13 H 1.083973 1.752917 0.000000 14 C 2.488943 2.690109 3.329716 0.000000 15 H 3.474803 3.749517 4.218946 1.074048 0.000000 16 H 2.737420 2.548765 3.710061 1.072488 1.822287 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): 4.6730775 3.3383443 2.2149723 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7097643350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682938243 A.U. after 8 cycles Convg = 0.8188D-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 -0.002495547 0.000086263 0.000424979 2 1 -0.000183286 0.000234924 -0.000019191 3 6 0.001481304 -0.001405122 0.000836011 4 1 0.000068836 -0.000256404 0.000253037 5 1 -0.000192025 0.000145822 0.000262594 6 6 -0.007891739 0.000980229 0.000359563 7 1 -0.000865894 0.000319680 0.000067290 8 1 -0.000894014 -0.000105148 -0.000170820 9 6 0.002496359 0.000085445 -0.000425796 10 1 0.000182064 0.000234686 0.000018668 11 6 -0.001481019 -0.001404593 -0.000834115 12 1 -0.000068144 -0.000256555 -0.000254303 13 1 0.000191184 0.000145360 -0.000262703 14 6 0.007895384 0.000981510 -0.000356593 15 1 0.000866061 0.000319690 -0.000067404 16 1 0.000890477 -0.000105788 0.000168782 ------------------------------------------------------------------- Cartesian Forces: Max 0.007895384 RMS 0.001787979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000063154 Magnitude of corrector gradient = 0.0122662438 Magnitude of analytic gradient = 0.0123874805 Magnitude of difference = 0.0022247222 Angle between gradients (degrees)= 10.3394 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 -1.458957 -0.020274 -0.288049 2 1 0 -1.925175 0.071249 -1.253566 3 6 0 -0.748852 1.203043 0.232475 4 1 0 -0.776948 1.224827 1.315855 5 1 0 -1.227760 2.105812 -0.131045 6 6 0 -1.444576 -1.185004 0.324755 7 1 0 -1.897245 -2.059023 -0.104308 8 1 0 -0.976593 -1.315831 1.280155 9 6 0 1.458940 -0.020284 0.288061 10 1 0 1.925103 0.071228 1.253606 11 6 0 0.748852 1.203033 -0.232481 12 1 0 0.776950 1.224798 -1.315861 13 1 0 1.227764 2.105804 0.131027 14 6 0 1.444592 -1.185004 -0.324760 15 1 0 1.897234 -2.059031 0.104316 16 1 0 0.976670 -1.315817 -1.280195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076085 0.000000 3 C 1.507216 2.207490 0.000000 4 H 2.141943 3.041561 1.083963 0.000000 5 H 2.144376 2.426086 1.084662 1.752965 0.000000 6 C 1.316180 2.073703 2.489039 2.689849 3.329299 7 H 2.093408 2.420669 3.474666 3.749080 4.218386 8 H 2.090552 3.040320 2.737558 2.548740 3.709746 9 C 2.974227 3.719843 2.524671 2.757872 3.451709 10 H 3.719803 4.594623 3.077946 2.938664 3.999667 11 C 2.524676 3.077982 1.568216 2.173909 2.175383 12 H 2.757876 2.938713 2.173911 3.056227 2.489746 13 H 3.451710 3.999692 2.175381 2.489741 2.469469 14 C 3.128664 3.714322 3.290058 3.665262 4.243638 15 H 3.946454 4.581785 4.202300 4.404861 5.212188 16 H 2.931734 3.216422 3.407382 4.033549 4.229374 6 7 8 9 10 6 C 0.000000 7 H 1.073739 0.000000 8 H 1.071874 1.821174 0.000000 9 C 3.128630 3.946440 2.931640 0.000000 10 H 3.714246 4.581730 3.216283 1.076085 0.000000 11 C 3.290039 4.202293 3.407330 1.507214 2.207488 12 H 3.665234 4.404845 4.033486 2.141940 3.041569 13 H 4.243625 5.212183 4.229335 2.144377 2.426101 14 C 2.961277 3.461269 2.907749 1.316180 2.073705 15 H 3.461245 3.800210 3.192777 2.093407 2.420671 16 H 2.907819 3.192876 3.220346 2.090554 3.040323 11 12 13 14 15 11 C 0.000000 12 H 1.083964 0.000000 13 H 1.084662 1.752966 0.000000 14 C 2.489034 2.689828 3.329291 0.000000 15 H 3.474662 3.749063 4.218383 1.073738 0.000000 16 H 2.737556 2.548702 3.709728 1.071876 1.821174 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): 4.6736294 3.3387481 2.2151903 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7248441639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682939391 A.U. after 8 cycles Convg = 0.7349D-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 -0.002248962 0.000868734 0.000074766 2 1 -0.000137868 0.000198252 0.000016736 3 6 0.000367227 -0.001203227 0.001156390 4 1 0.000230186 -0.000269341 -0.000008010 5 1 0.000195459 -0.000167087 0.000330632 6 6 -0.008011917 0.000542071 0.000346826 7 1 -0.001057815 0.000146410 -0.000019295 8 1 -0.000615726 -0.000116147 0.000229692 9 6 0.002248212 0.000868812 -0.000075650 10 1 0.000138068 0.000198033 -0.000016314 11 6 -0.000367369 -0.001202861 -0.001157481 12 1 -0.000230345 -0.000269101 0.000008766 13 1 -0.000194949 -0.000166884 -0.000330483 14 6 0.008012515 0.000542187 -0.000347935 15 1 0.001058209 0.000146004 0.000019346 16 1 0.000615075 -0.000115855 -0.000227986 ------------------------------------------------------------------- Cartesian Forces: Max 0.008012515 RMS 0.001771211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029324 Magnitude of corrector gradient = 0.0123465504 Magnitude of analytic gradient = 0.0122713116 Magnitude of difference = 0.0014816599 Angle between gradients (degrees)= 6.8921 Pt 18 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: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31343 NET REACTION COORDINATE UP TO THIS POINT = 5.65126 # OF POINTS ALONG THE PATH = 18 # 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 -1.466787 -0.017880 -0.287524 2 1 0 -1.931351 0.080380 -1.253193 3 6 0 -0.748052 1.198400 0.236435 4 1 0 -0.769633 1.214099 1.319781 5 1 0 -1.223714 2.105044 -0.119929 6 6 0 -1.472241 -1.182967 0.326418 7 1 0 -1.941009 -2.049529 -0.101781 8 1 0 -1.005049 -1.320439 1.281921 9 6 0 1.466772 -0.017890 0.287532 10 1 0 1.931303 0.080352 1.253221 11 6 0 0.748051 1.198392 -0.236440 12 1 0 0.769620 1.214076 -1.319784 13 1 0 1.223735 2.105035 0.119907 14 6 0 1.472256 -1.182967 -0.326420 15 1 0 1.941008 -2.049539 0.101782 16 1 0 1.005079 -1.320417 -1.281963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076101 0.000000 3 C 1.506802 2.206618 0.000000 4 H 2.141781 3.042221 1.083675 0.000000 5 H 2.143357 2.425759 1.084091 1.752923 0.000000 6 C 1.316960 2.074127 2.490674 2.688188 3.327463 7 H 2.094513 2.421230 3.476576 3.747564 4.216079 8 H 2.091177 3.040910 2.739277 2.545729 3.707685 9 C 2.989391 3.732390 2.527334 2.754060 3.451317 10 H 3.732366 4.604586 3.076170 2.929995 3.992374 11 C 2.527338 3.076189 1.569056 2.173807 2.173350 12 H 2.754050 2.930008 2.173796 3.055586 2.491356 13 H 3.451330 3.992393 2.173364 2.491381 2.459173 14 C 3.161790 3.746932 3.304162 3.671781 4.256984 15 H 3.986510 4.622519 4.218801 4.413891 5.227349 16 H 2.965743 3.253564 3.423951 4.042580 4.248720 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.072452 1.822698 0.000000 9 C 3.161758 3.986489 2.965694 0.000000 10 H 3.746872 4.622469 3.253490 1.076102 0.000000 11 C 3.304146 4.218788 3.423929 1.506801 2.206623 12 H 3.671749 4.413860 4.042535 2.141781 3.042234 13 H 4.256982 5.227347 4.248721 2.143356 2.425777 14 C 3.016001 3.528707 2.956806 1.316955 2.074117 15 H 3.528693 3.887351 3.256312 2.094516 2.421227 16 H 2.956839 3.256358 3.257931 2.091184 3.040921 11 12 13 14 15 11 C 0.000000 12 H 1.083672 0.000000 13 H 1.084094 1.752923 0.000000 14 C 2.490671 2.688175 3.327451 0.000000 15 H 3.476578 3.747557 4.216075 1.074259 0.000000 16 H 2.739267 2.545688 3.707664 1.072478 1.822726 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): 4.6925575 3.2738652 2.1917123 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1880464256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684105248 A.U. after 10 cycles Convg = 0.4183D-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 -0.002315163 -0.000273718 0.000599999 2 1 -0.000126539 0.000183113 -0.000000266 3 6 0.001801562 -0.001304236 0.000795379 4 1 0.000077228 -0.000250327 0.000170911 5 1 -0.000251695 0.000111548 0.000291862 6 6 -0.007056705 0.001184225 -0.000158004 7 1 -0.000579753 0.000452612 0.000052298 8 1 -0.000761678 -0.000101978 0.000006757 9 6 0.002317986 -0.000270374 -0.000596206 10 1 0.000125851 0.000184768 -0.000000343 11 6 -0.001800937 -0.001305287 -0.000792480 12 1 -0.000076005 -0.000250701 -0.000172633 13 1 0.000249431 0.000110491 -0.000291773 14 6 0.007046633 0.001177259 0.000137773 15 1 0.000578946 0.000454066 -0.000053461 16 1 0.000770838 -0.000101461 0.000010186 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056705 RMS 0.001632577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 -1.467024 -0.018315 -0.287279 2 1 0 -1.931295 0.080456 -1.253097 3 6 0 -0.746396 1.198436 0.236408 4 1 0 -0.769448 1.213442 1.320061 5 1 0 -1.225732 2.104859 -0.118451 6 6 0 -1.472201 -1.182512 0.325996 7 1 0 -1.938053 -2.049081 -0.103463 8 1 0 -1.006198 -1.320757 1.281474 9 6 0 1.467007 -0.018324 0.287292 10 1 0 1.931218 0.080439 1.253139 11 6 0 0.746396 1.198426 -0.236412 12 1 0 0.769454 1.213416 -1.320068 13 1 0 1.225731 2.104850 0.118437 14 6 0 1.472214 -1.182514 -0.326004 15 1 0 1.938039 -2.049088 0.103471 16 1 0 1.006305 -1.320741 -1.281507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507990 2.207372 0.000000 4 H 2.141816 3.042152 1.084002 0.000000 5 H 2.143500 2.425583 1.085030 1.752750 0.000000 6 C 1.315860 2.073497 2.490729 2.687493 3.326423 7 H 2.092765 2.420048 3.475906 3.746480 4.214599 8 H 2.090383 3.040272 2.739707 2.545526 3.707132 9 C 2.989761 3.732428 2.526312 2.754196 3.453025 10 H 3.732383 4.604370 3.074618 2.929466 3.993228 11 C 2.526316 3.074660 1.565882 2.172698 2.173666 12 H 2.754206 2.929527 2.172705 3.055896 2.493858 13 H 3.453023 3.993256 2.173658 2.493842 2.462882 14 C 3.161642 3.746795 3.302645 3.670856 4.257795 15 H 3.983864 4.620279 4.215480 4.410746 5.226277 16 H 2.966844 3.254789 3.423782 4.042714 4.250815 6 7 8 9 10 6 C 0.000000 7 H 1.073497 0.000000 8 H 1.072011 1.821225 0.000000 9 C 3.161610 3.983854 2.966728 0.000000 10 H 3.746718 4.620225 3.254622 1.076154 0.000000 11 C 3.302626 4.215476 3.423718 1.507988 2.207365 12 H 3.670833 4.410737 4.042647 2.141815 3.042158 13 H 4.257777 5.226271 4.250758 2.143501 2.425593 14 C 3.015739 3.525675 2.957300 1.315863 2.073506 15 H 3.525649 3.881611 3.253719 2.092764 2.420056 16 H 2.957392 3.253845 3.258687 2.090374 3.040263 11 12 13 14 15 11 C 0.000000 12 H 1.084005 0.000000 13 H 1.085027 1.752753 0.000000 14 C 2.490726 2.687474 3.326416 0.000000 15 H 3.475900 3.746462 4.214594 1.073495 0.000000 16 H 2.739704 2.545493 3.707110 1.071991 1.821203 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): 4.6943163 3.2752802 2.1925367 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2373006806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684108341 A.U. after 8 cycles Convg = 0.9667D-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 -0.001819517 0.001254351 0.000010639 2 1 -0.000076223 0.000158395 0.000012517 3 6 -0.000196081 -0.001113425 0.001194408 4 1 0.000258511 -0.000256727 0.000010228 5 1 0.000301032 -0.000284381 0.000378214 6 6 -0.006938512 0.000301652 0.000306142 7 1 -0.001019493 0.000004275 -0.000098867 8 1 -0.000528879 -0.000064949 0.000291942 9 6 0.001817364 0.001250781 -0.000014074 10 1 0.000076535 0.000157075 -0.000011680 11 6 0.000195268 -0.001113123 -0.001197921 12 1 -0.000259072 -0.000256306 -0.000008031 13 1 -0.000299277 -0.000283024 -0.000377858 14 6 0.006948476 0.000308595 -0.000290796 15 1 0.001020454 0.000002928 0.000099959 16 1 0.000519413 -0.000066114 -0.000304823 ------------------------------------------------------------------- Cartesian Forces: Max 0.006948476 RMS 0.001552877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000087368 Magnitude of corrector gradient = 0.0109912031 Magnitude of analytic gradient = 0.0107586479 Magnitude of difference = 0.0026799350 Angle between gradients (degrees)= 14.1027 Pt 19 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 -1.466765 -0.017805 -0.287364 2 1 0 -1.930699 0.080446 -1.253287 3 6 0 -0.747584 1.198235 0.236731 4 1 0 -0.768788 1.213341 1.320049 5 1 0 -1.223901 2.104875 -0.118698 6 6 0 -1.472071 -1.182824 0.326132 7 1 0 -1.939891 -2.049283 -0.102885 8 1 0 -1.005931 -1.320420 1.282154 9 6 0 1.466749 -0.017815 0.287372 10 1 0 1.930646 0.080419 1.253315 11 6 0 0.747584 1.198226 -0.236736 12 1 0 0.768780 1.213319 -1.320052 13 1 0 1.223918 2.104866 0.118680 14 6 0 1.472087 -1.182824 -0.326134 15 1 0 1.939893 -2.049291 0.102886 16 1 0 1.005949 -1.320404 -1.282187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076055 0.000000 3 C 1.506867 2.206663 0.000000 4 H 2.141651 3.042292 1.083631 0.000000 5 H 2.143175 2.425936 1.084068 1.752699 0.000000 6 C 1.316691 2.073826 2.490444 2.687765 3.326924 7 H 2.093987 2.420590 3.476105 3.747124 4.215438 8 H 2.091067 3.040737 2.739210 2.545116 3.707093 9 C 2.989285 3.731747 2.526780 2.753143 3.451131 10 H 3.731721 4.603589 3.075040 2.928294 3.991492 11 C 2.526784 3.075062 1.568342 2.173290 2.173177 12 H 2.753139 2.928317 2.173283 3.055200 2.491767 13 H 3.451141 3.991512 2.173186 2.491783 2.459302 14 C 3.161585 3.746253 3.303512 3.670564 4.256799 15 H 3.985543 4.621306 4.217449 4.411713 5.226451 16 H 2.966606 3.253785 3.424256 4.042423 4.249526 6 7 8 9 10 6 C 0.000000 7 H 1.074087 0.000000 8 H 1.072472 1.822596 0.000000 9 C 3.161552 3.985519 2.966567 0.000000 10 H 3.746189 4.621252 3.253715 1.076056 0.000000 11 C 3.303496 4.217434 3.424240 1.506866 2.206667 12 H 3.670536 4.411685 4.042388 2.141650 3.042304 13 H 4.256794 5.226445 4.249527 2.143175 2.425953 14 C 3.015545 3.527348 2.957379 1.316686 2.073818 15 H 3.527337 3.885237 3.255734 2.093990 2.420587 16 H 2.957398 3.255763 3.259372 2.091074 3.040747 11 12 13 14 15 11 C 0.000000 12 H 1.083629 0.000000 13 H 1.084071 1.752699 0.000000 14 C 2.490441 2.687752 3.326913 0.000000 15 H 3.476107 3.747117 4.215435 1.074089 0.000000 16 H 2.739201 2.545081 3.707076 1.072498 1.822624 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): 4.6936598 3.2747716 2.1923532 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2165101484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684108301 A.U. after 8 cycles Convg = 0.6910D-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 -0.002166805 -0.000004454 0.000457088 2 1 -0.000137026 0.000204701 -0.000035087 3 6 0.001445743 -0.001305655 0.000895731 4 1 0.000082751 -0.000248384 0.000219912 5 1 -0.000211283 0.000156836 0.000264191 6 6 -0.007069746 0.000969585 0.000046087 7 1 -0.000666950 0.000334780 0.000044941 8 1 -0.000722191 -0.000106465 -0.000027420 9 6 0.002169255 -0.000000948 -0.000453622 10 1 0.000137083 0.000206288 0.000034482 11 6 -0.001445550 -0.001306192 -0.000892914 12 1 -0.000081914 -0.000248698 -0.000221506 13 1 0.000209553 0.000155741 -0.000264231 14 6 0.007059213 0.000962165 -0.000064754 15 1 0.000666029 0.000336337 -0.000046176 16 1 0.000731838 -0.000105635 0.000043278 ------------------------------------------------------------------- Cartesian Forces: Max 0.007069746 RMS 0.001604211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060135 Magnitude of corrector gradient = 0.0107516257 Magnitude of analytic gradient = 0.0111143022 Magnitude of difference = 0.0022042564 Angle between gradients (degrees)= 11.4147 Pt 19 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 -1.466909 -0.018172 -0.287282 2 1 0 -1.930830 0.080358 -1.253285 3 6 0 -0.746746 1.198368 0.236539 4 1 0 -0.769373 1.213295 1.320191 5 1 0 -1.225627 2.104830 -0.118197 6 6 0 -1.472167 -1.182578 0.326027 7 1 0 -1.938171 -2.049238 -0.103405 8 1 0 -1.006303 -1.320435 1.281884 9 6 0 1.466893 -0.018182 0.287294 10 1 0 1.930766 0.080342 1.253320 11 6 0 0.746745 1.198358 -0.236543 12 1 0 0.769374 1.213269 -1.320197 13 1 0 1.225630 2.104820 0.118182 14 6 0 1.472179 -1.182580 -0.326035 15 1 0 1.938160 -2.049245 0.103410 16 1 0 1.006396 -1.320420 -1.281911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076147 0.000000 3 C 1.507645 2.207165 0.000000 4 H 2.141737 3.042253 1.083991 0.000000 5 H 2.143349 2.425741 1.084821 1.752701 0.000000 6 C 1.316061 2.073549 2.490611 2.687468 3.326434 7 H 2.093114 2.420218 3.475917 3.746577 4.214761 8 H 2.090533 3.040403 2.739431 2.545072 3.706854 9 C 2.989537 3.731972 2.526414 2.753961 3.452719 10 H 3.731938 4.603802 3.074556 2.928960 3.992797 11 C 2.526417 3.074588 1.566627 2.173076 2.173924 12 H 2.753965 2.929005 2.173078 3.056042 2.493936 13 H 3.452719 3.992820 2.173921 2.493929 2.462628 14 C 3.161580 3.746368 3.302882 3.670808 4.257748 15 H 3.984017 4.620055 4.215854 4.410834 5.226375 16 H 2.966880 3.254273 3.423958 4.042772 4.250705 6 7 8 9 10 6 C 0.000000 7 H 1.073626 0.000000 8 H 1.072239 1.821691 0.000000 9 C 3.161549 3.984005 2.966778 0.000000 10 H 3.746304 4.620010 3.254131 1.076147 0.000000 11 C 3.302864 4.215849 3.423904 1.507643 2.207161 12 H 3.670782 4.410820 4.042711 2.141735 3.042260 13 H 4.257734 5.226370 4.250659 2.143349 2.425751 14 C 3.015686 3.525784 2.957580 1.316063 2.073556 15 H 3.525762 3.881844 3.254201 2.093113 2.420225 16 H 2.957658 3.254309 3.259448 2.090523 3.040394 11 12 13 14 15 11 C 0.000000 12 H 1.083992 0.000000 13 H 1.084820 1.752702 0.000000 14 C 2.490608 2.687450 3.326427 0.000000 15 H 3.475912 3.746560 4.214757 1.073624 0.000000 16 H 2.739426 2.545040 3.706831 1.072219 1.821671 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): 4.6941762 3.2751820 2.1925561 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2316281039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684109347 A.U. after 8 cycles Convg = 0.6639D-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 -0.001919722 0.000902692 0.000070329 2 1 -0.000086911 0.000176565 0.000009483 3 6 0.000233214 -0.001113425 0.001184888 4 1 0.000238538 -0.000260812 0.000009799 5 1 0.000218197 -0.000184235 0.000333418 6 6 -0.006913992 0.000479468 0.000337914 7 1 -0.000944123 0.000083434 -0.000062830 8 1 -0.000613679 -0.000084161 0.000138610 9 6 0.001918847 0.000900242 -0.000072728 10 1 0.000086513 0.000175572 -0.000009362 11 6 -0.000233479 -0.001113047 -0.001186529 12 1 -0.000238724 -0.000260556 -0.000008752 13 1 -0.000217419 -0.000183521 -0.000333229 14 6 0.006922909 0.000484707 -0.000323774 15 1 0.000944910 0.000082516 0.000063664 16 1 0.000604921 -0.000085439 -0.000150902 ------------------------------------------------------------------- Cartesian Forces: Max 0.006922909 RMS 0.001542000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033226 Magnitude of corrector gradient = 0.0109186259 Magnitude of analytic gradient = 0.0106832918 Magnitude of difference = 0.0015822530 Angle between gradients (degrees)= 8.3078 Pt 19 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: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31350 NET REACTION COORDINATE UP TO THIS POINT = 5.96476 # OF POINTS ALONG THE PATH = 19 # 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 -1.474616 -0.015521 -0.286641 2 1 0 -1.935403 0.089765 -1.253430 3 6 0 -0.746051 1.193320 0.241145 4 1 0 -0.761005 1.201424 1.324742 5 1 0 -1.221059 2.104019 -0.105611 6 6 0 -1.499453 -1.180380 0.327327 7 1 0 -1.981365 -2.039365 -0.101866 8 1 0 -1.037090 -1.324694 1.284185 9 6 0 1.474610 -0.015529 0.286637 10 1 0 1.935404 0.089737 1.253426 11 6 0 0.746050 1.193316 -0.241147 12 1 0 0.760987 1.201415 -1.324740 13 1 0 1.221083 2.104010 0.105597 14 6 0 1.499462 -1.180379 -0.327320 15 1 0 1.981394 -2.039372 0.101851 16 1 0 1.036998 -1.324682 -1.284191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076146 0.000000 3 C 1.506871 2.205934 0.000000 4 H 2.141669 3.043347 1.083730 0.000000 5 H 2.142315 2.425901 1.084087 1.752780 0.000000 6 C 1.316993 2.074154 2.491886 2.685727 3.324488 7 H 2.094488 2.421034 3.477629 3.745290 4.212566 8 H 2.091138 3.040913 2.740991 2.541484 3.704248 9 C 3.004427 3.743138 2.528779 2.748928 3.451518 10 H 3.743144 4.611667 3.071289 2.917457 3.983413 11 C 2.528777 3.071275 1.568110 2.173312 2.171927 12 H 2.748909 2.917425 2.173298 3.055521 2.495892 13 H 3.451529 3.983408 2.171945 2.495926 2.451258 14 C 3.194322 3.777466 3.316615 3.675868 4.270558 15 H 4.023792 4.659540 4.231862 4.418028 5.240843 16 H 3.002867 3.291925 3.441838 4.052228 4.271284 6 7 8 9 10 6 C 0.000000 7 H 1.074384 0.000000 8 H 1.072466 1.823059 0.000000 9 C 3.194304 4.023755 3.002941 0.000000 10 H 3.777446 4.659503 3.292004 1.076148 0.000000 11 C 3.316607 4.231834 3.441889 1.506872 2.205947 12 H 3.675848 4.417982 4.052259 2.141669 3.043358 13 H 4.270562 5.240827 4.271350 2.142312 2.425915 14 C 3.069536 3.592331 3.008634 1.316980 2.074126 15 H 3.592353 3.967991 3.319627 2.094497 2.421022 16 H 3.008553 3.319514 3.301272 2.091145 3.040924 11 12 13 14 15 11 C 0.000000 12 H 1.083726 0.000000 13 H 1.084090 1.752778 0.000000 14 C 2.491885 2.685728 3.324474 0.000000 15 H 3.477643 3.745298 4.212565 1.074390 0.000000 16 H 2.740969 2.541455 3.704231 1.072520 1.823123 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): 4.7147004 3.2124072 2.1698583 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7164529719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685132103 A.U. after 10 cycles Convg = 0.4982D-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 -0.001991705 -0.000480594 0.000650021 2 1 -0.000094892 0.000148266 -0.000009346 3 6 0.001966834 -0.001185330 0.000805493 4 1 0.000053732 -0.000239148 0.000158844 5 1 -0.000328685 0.000162714 0.000281741 6 6 -0.006474181 0.001196890 -0.000432294 7 1 -0.000333367 0.000503083 0.000048394 8 1 -0.000578286 -0.000103969 0.000101306 9 6 0.001997399 -0.000469498 -0.000638178 10 1 0.000095349 0.000152868 0.000008197 11 6 -0.001966659 -0.001188720 -0.000800698 12 1 -0.000052223 -0.000239717 -0.000161451 13 1 0.000325705 0.000161633 -0.000281460 14 6 0.006449448 0.001176630 0.000388125 15 1 0.000329960 0.000507684 -0.000051236 16 1 0.000601569 -0.000102794 -0.000067458 ------------------------------------------------------------------- Cartesian Forces: Max 0.006474181 RMS 0.001512969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 -1.474774 -0.016109 -0.286385 2 1 0 -1.935468 0.089694 -1.253253 3 6 0 -0.744125 1.193512 0.241085 4 1 0 -0.760995 1.200801 1.324999 5 1 0 -1.223740 2.103856 -0.103942 6 6 0 -1.499623 -1.179893 0.326916 7 1 0 -1.977300 -2.039056 -0.103873 8 1 0 -1.037132 -1.325157 1.283540 9 6 0 1.474763 -0.016115 0.286396 10 1 0 1.935420 0.089695 1.253279 11 6 0 0.744123 1.193503 -0.241089 12 1 0 0.761003 1.200779 -1.325006 13 1 0 1.223732 2.103848 0.103932 14 6 0 1.499630 -1.179899 -0.326926 15 1 0 1.977287 -2.039059 0.103876 16 1 0 1.037233 -1.325154 -1.283544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076228 0.000000 3 C 1.508395 2.206979 0.000000 4 H 2.141707 3.043242 1.084069 0.000000 5 H 2.142558 2.425762 1.085265 1.752573 0.000000 6 C 1.315732 2.073342 2.492227 2.685041 3.323366 7 H 2.092405 2.419587 3.476954 3.744028 4.210887 8 H 2.090407 3.040416 2.741579 2.541345 3.703790 9 C 3.004638 3.743179 2.527591 2.749217 3.453775 10 H 3.743152 4.611559 3.069676 2.917252 3.984870 11 C 2.527591 3.069703 1.564408 2.172110 2.172564 12 H 2.749227 2.917295 2.172120 3.055978 2.499150 13 H 3.453766 3.984885 2.172552 2.499127 2.456284 14 C 3.194234 3.777544 3.315140 3.675189 4.271945 15 H 4.020119 4.656505 4.227815 4.414298 5.239609 16 H 3.003017 3.292365 3.441135 4.051984 4.273356 6 7 8 9 10 6 C 0.000000 7 H 1.073273 0.000000 8 H 1.072441 1.821671 0.000000 9 C 3.194213 4.020117 3.002916 0.000000 10 H 3.777503 4.656482 3.292231 1.076227 0.000000 11 C 3.315122 4.227813 3.441076 1.508393 2.206970 12 H 3.675170 4.414294 4.051932 2.141706 3.043242 13 H 4.271925 5.239603 4.273295 2.142557 2.425760 14 C 3.069695 3.588446 3.008298 1.315742 2.073362 15 H 3.588428 3.960040 3.314813 2.092402 2.419602 16 H 3.008376 3.314919 3.300441 2.090390 3.040396 11 12 13 14 15 11 C 0.000000 12 H 1.084074 0.000000 13 H 1.085262 1.752575 0.000000 14 C 2.492227 2.685026 3.323365 0.000000 15 H 3.476945 3.744008 4.210881 1.073267 0.000000 16 H 2.741580 2.541330 3.703772 1.072393 1.821619 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): 4.7161101 3.2139866 2.1706649 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7660057712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685135642 A.U. after 9 cycles Convg = 0.2386D-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 -0.001493155 0.001321557 -0.000011647 2 1 -0.000024198 0.000136803 0.000010153 3 6 -0.000422721 -0.000992598 0.001208539 4 1 0.000283010 -0.000245111 -0.000003596 5 1 0.000363146 -0.000344177 0.000382171 6 6 -0.005877721 0.000268107 0.000419947 7 1 -0.000982743 -0.000117191 -0.000159314 8 1 -0.000557617 -0.000028777 0.000153485 9 6 0.001490641 0.001312137 0.000003133 10 1 0.000024093 0.000133924 -0.000009446 11 6 0.000421756 -0.000991375 -0.001213398 12 1 -0.000283973 -0.000244580 0.000006758 13 1 -0.000360751 -0.000342295 -0.000381875 14 6 0.005896027 0.000285677 -0.000383328 15 1 0.000985420 -0.000120917 0.000162223 16 1 0.000538784 -0.000031185 -0.000183804 ------------------------------------------------------------------- Cartesian Forces: Max 0.005896027 RMS 0.001344359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000124987 Magnitude of corrector gradient = 0.0098204701 Magnitude of analytic gradient = 0.0093139914 Magnitude of difference = 0.0031172086 Angle between gradients (degrees)= 18.5069 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 -1.474472 -0.015473 -0.286476 2 1 0 -1.934676 0.089738 -1.253495 3 6 0 -0.745609 1.193204 0.241433 4 1 0 -0.760091 1.200714 1.324956 5 1 0 -1.221262 2.103846 -0.104415 6 6 0 -1.499295 -1.180247 0.327067 7 1 0 -1.980235 -2.039168 -0.103001 8 1 0 -1.037712 -1.324696 1.284319 9 6 0 1.474464 -0.015482 0.286475 10 1 0 1.934666 0.089714 1.253498 11 6 0 0.745608 1.193198 -0.241437 12 1 0 0.760078 1.200701 -1.324956 13 1 0 1.221282 2.103837 0.104400 14 6 0 1.499305 -1.180247 -0.327062 15 1 0 1.980258 -2.039174 0.102993 16 1 0 1.037644 -1.324693 -1.284327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.506927 2.205976 0.000000 4 H 2.141533 3.043407 1.083646 0.000000 5 H 2.142142 2.426103 1.084032 1.752549 0.000000 6 C 1.316719 2.073787 2.491715 2.685364 3.323965 7 H 2.093992 2.420320 3.477235 3.744950 4.211960 8 H 2.090985 3.040669 2.740940 2.540949 3.703670 9 C 3.004080 3.742301 2.528176 2.747874 3.451273 10 H 3.742299 4.610512 3.070153 2.915671 3.982529 11 C 2.528175 3.070148 1.567447 2.172733 2.171781 12 H 2.747860 2.915656 2.172723 3.054987 2.496217 13 H 3.451282 3.982531 2.171795 2.496242 2.451454 14 C 3.194009 3.776687 3.316036 3.674644 4.270401 15 H 4.022711 4.658222 4.230577 4.415832 5.239977 16 H 3.003413 3.291847 3.442055 4.051900 4.271970 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.072500 1.823041 0.000000 9 C 3.193989 4.022678 3.003458 0.000000 10 H 3.776661 4.658184 3.291889 1.076097 0.000000 11 C 3.316026 4.230553 3.442085 1.506927 2.205983 12 H 3.674624 4.415795 4.051912 2.141532 3.043414 13 H 4.270402 5.239964 4.272014 2.142141 2.426115 14 C 3.069119 3.590982 3.008965 1.316709 2.073767 15 H 3.590997 3.965846 3.318758 2.093996 2.420310 16 H 3.008906 3.318674 3.302279 2.090996 3.040683 11 12 13 14 15 11 C 0.000000 12 H 1.083642 0.000000 13 H 1.084035 1.752548 0.000000 14 C 2.491712 2.685361 3.323953 0.000000 15 H 3.477243 3.744952 4.211957 1.074253 0.000000 16 H 2.740927 2.540927 3.703662 1.072545 1.823091 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): 4.7156511 3.2134718 2.1705305 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7463032489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685134763 A.U. after 8 cycles Convg = 0.8781D-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 -0.001891910 -0.000205582 0.000503941 2 1 -0.000105394 0.000179574 -0.000049665 3 6 0.001663949 -0.001216703 0.000886232 4 1 0.000045239 -0.000235898 0.000235195 5 1 -0.000301702 0.000222262 0.000249070 6 6 -0.006444714 0.000962700 -0.000232105 7 1 -0.000414643 0.000409440 0.000057220 8 1 -0.000566842 -0.000114495 0.000068126 9 6 0.001895624 -0.000196348 -0.000496091 10 1 0.000106249 0.000182743 0.000049061 11 6 -0.001663774 -0.001217821 -0.000881813 12 1 -0.000044142 -0.000236379 -0.000237660 13 1 0.000299200 0.000220601 -0.000249142 14 6 0.006425012 0.000945759 0.000197700 15 1 0.000412081 0.000412756 -0.000059592 16 1 0.000585768 -0.000112609 -0.000040477 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444714 RMS 0.001476569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000102202 Magnitude of corrector gradient = 0.0094560364 Magnitude of analytic gradient = 0.0102299693 Magnitude of difference = 0.0027969012 Angle between gradients (degrees)= 15.7062 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 -1.474637 -0.015977 -0.286391 2 1 0 -1.934953 0.089598 -1.253455 3 6 0 -0.744458 1.193447 0.241210 4 1 0 -0.760947 1.200628 1.325140 5 1 0 -1.223661 2.103822 -0.103670 6 6 0 -1.499554 -1.179950 0.326955 7 1 0 -1.977469 -2.039195 -0.103787 8 1 0 -1.037319 -1.324840 1.283914 9 6 0 1.474627 -0.015983 0.286399 10 1 0 1.934922 0.089595 1.253473 11 6 0 0.744457 1.193439 -0.241213 12 1 0 0.760948 1.200608 -1.325145 13 1 0 1.223660 2.103814 0.103659 14 6 0 1.499560 -1.179955 -0.326961 15 1 0 1.977463 -2.039198 0.103786 16 1 0 1.037393 -1.324836 -1.283917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076220 0.000000 3 C 1.508055 2.206759 0.000000 4 H 2.141614 3.043325 1.084079 0.000000 5 H 2.142411 2.425911 1.085062 1.752530 0.000000 6 C 1.315921 2.073408 2.492095 2.684971 3.323360 7 H 2.092748 2.419773 3.476969 3.744090 4.211035 8 H 2.090509 3.040497 2.741308 2.540879 3.703490 9 C 3.004372 3.742664 2.527668 2.748985 3.453475 10 H 3.742649 4.610924 3.069568 2.916718 3.984419 11 C 2.527668 3.069582 1.565120 2.172499 2.172833 12 H 2.748987 2.916739 2.172503 3.056170 2.499294 13 H 3.453470 3.984427 2.172827 2.499285 2.456087 14 C 3.194110 3.777040 3.315340 3.675120 4.271883 15 H 4.020281 4.656273 4.228208 4.414416 5.239738 16 H 3.003075 3.291867 3.441330 4.052057 4.273294 6 7 8 9 10 6 C 0.000000 7 H 1.073425 0.000000 8 H 1.072579 1.822059 0.000000 9 C 3.194092 4.020273 3.003001 0.000000 10 H 3.777011 4.656254 3.291773 1.076220 0.000000 11 C 3.315325 4.228201 3.441288 1.508054 2.206755 12 H 3.675100 4.414404 4.052016 2.141613 3.043326 13 H 4.271869 5.239731 4.273253 2.142410 2.425911 14 C 3.069575 3.588569 3.008598 1.315927 2.073420 15 H 3.588560 3.960376 3.315406 2.092747 2.419783 16 H 3.008654 3.315480 3.301239 2.090493 3.040480 11 12 13 14 15 11 C 0.000000 12 H 1.084081 0.000000 13 H 1.085060 1.752531 0.000000 14 C 2.492094 2.684958 3.323356 0.000000 15 H 3.476963 3.744075 4.211030 1.073421 0.000000 16 H 2.741304 2.540863 3.703471 1.072545 1.822023 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): 4.7159937 3.2139770 2.1707273 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7619120751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685136616 A.U. after 8 cycles Convg = 0.8087D-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 -0.001589794 0.000987148 0.000040625 2 1 -0.000036868 0.000150661 0.000008327 3 6 -0.000007014 -0.000992826 0.001214388 4 1 0.000268127 -0.000246766 -0.000017355 5 1 0.000284525 -0.000246135 0.000337651 6 6 -0.005906580 0.000425833 0.000394649 7 1 -0.000894651 -0.000027882 -0.000121046 8 1 -0.000607302 -0.000050815 0.000057075 9 6 0.001588981 0.000981630 -0.000045371 10 1 0.000036140 0.000148919 -0.000008243 11 6 0.000006633 -0.000992155 -0.001216807 12 1 -0.000268520 -0.000246448 0.000018964 13 1 -0.000283388 -0.000244982 -0.000337479 14 6 0.005919967 0.000436890 -0.000369171 15 1 0.000896197 -0.000030027 0.000122955 16 1 0.000593545 -0.000053047 -0.000079164 ------------------------------------------------------------------- Cartesian Forces: Max 0.005919967 RMS 0.001336291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000063171 Magnitude of corrector gradient = 0.0097391780 Magnitude of analytic gradient = 0.0092580947 Magnitude of difference = 0.0021233522 Angle between gradients (degrees)= 12.5038 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 -1.474481 -0.015583 -0.286455 2 1 0 -1.934524 0.089611 -1.253590 3 6 0 -0.745299 1.193250 0.241354 4 1 0 -0.760109 1.200731 1.324940 5 1 0 -1.221618 2.103783 -0.104308 6 6 0 -1.499321 -1.180168 0.327047 7 1 0 -1.979404 -2.039262 -0.103253 8 1 0 -1.037896 -1.324633 1.284361 9 6 0 1.474473 -0.015591 0.286457 10 1 0 1.934505 0.089593 1.253597 11 6 0 0.745298 1.193243 -0.241357 12 1 0 0.760102 1.200716 -1.324942 13 1 0 1.221630 2.103775 0.104295 14 6 0 1.499331 -1.180169 -0.327045 15 1 0 1.979421 -2.039267 0.103246 16 1 0 1.037854 -1.324631 -1.284369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076129 0.000000 3 C 1.507172 2.206157 0.000000 4 H 2.141575 3.043461 1.083713 0.000000 5 H 2.142155 2.426102 1.084174 1.752497 0.000000 6 C 1.316533 2.073681 2.491788 2.685313 3.323781 7 H 2.093750 2.420205 3.477198 3.744860 4.211777 8 H 2.090857 3.040596 2.741024 2.540920 3.703538 9 C 3.004090 3.742201 2.527987 2.747952 3.451572 10 H 3.742193 4.610354 3.069860 2.915589 3.982710 11 C 2.527986 3.069863 1.566808 2.172462 2.171779 12 H 2.747945 2.915588 2.172457 3.054982 2.496536 13 H 3.451577 3.982714 2.171785 2.496548 2.452138 14 C 3.193974 3.776531 3.315804 3.674617 4.270541 15 H 4.022016 4.657477 4.229934 4.415331 5.239714 16 H 3.003543 3.291818 3.441975 4.051990 4.272211 6 7 8 9 10 6 C 0.000000 7 H 1.074095 0.000000 8 H 1.072490 1.822802 0.000000 9 C 3.193953 4.021987 3.003565 0.000000 10 H 3.776499 4.657440 3.291831 1.076129 0.000000 11 C 3.315792 4.229913 3.441990 1.507171 2.206161 12 H 3.674598 4.415300 4.051993 2.141573 3.043465 13 H 4.270536 5.239700 4.272236 2.142154 2.426111 14 C 3.069161 3.590225 3.009156 1.316527 2.073669 15 H 3.590235 3.964207 3.318123 2.093753 2.420201 16 H 3.009118 3.318069 3.302593 2.090865 3.040606 11 12 13 14 15 11 C 0.000000 12 H 1.083712 0.000000 13 H 1.084175 1.752496 0.000000 14 C 2.491786 2.685307 3.323772 0.000000 15 H 3.477203 3.744857 4.211775 1.074098 0.000000 16 H 2.741014 2.540900 3.703530 1.072520 1.822836 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): 4.7157546 3.2137712 2.1706784 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7541315054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685136022 A.U. after 8 cycles Convg = 0.7633D-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 -0.001809909 0.000056086 0.000384124 2 1 -0.000088618 0.000177630 -0.000033535 3 6 0.001277084 -0.001211168 0.000987464 4 1 0.000072053 -0.000239968 0.000201938 5 1 -0.000208648 0.000167428 0.000257432 6 6 -0.006356009 0.000820489 -0.000104141 7 1 -0.000516881 0.000334306 0.000025677 8 1 -0.000555193 -0.000104114 0.000080556 9 6 0.001812252 0.000061078 -0.000379920 10 1 0.000089747 0.000179707 0.000033548 11 6 -0.001277493 -0.001212172 -0.000985560 12 1 -0.000071575 -0.000240156 -0.000202891 13 1 0.000207531 0.000166793 -0.000257287 14 6 0.006341844 0.000810561 0.000081264 15 1 0.000515325 0.000336198 -0.000027036 16 1 0.000568490 -0.000102698 -0.000061634 ------------------------------------------------------------------- Cartesian Forces: Max 0.006356009 RMS 0.001435824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000042796 Magnitude of corrector gradient = 0.0094227429 Magnitude of analytic gradient = 0.0099476814 Magnitude of difference = 0.0017347133 Angle between gradients (degrees)= 9.7966 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 -1.474583 -0.015901 -0.286403 2 1 0 -1.934741 0.089509 -1.253545 3 6 0 -0.744668 1.193413 0.241254 4 1 0 -0.760866 1.200687 1.325126 5 1 0 -1.223333 2.103808 -0.103790 6 6 0 -1.499515 -1.179993 0.326995 7 1 0 -1.977635 -2.039303 -0.103714 8 1 0 -1.037382 -1.324701 1.284105 9 6 0 1.474574 -0.015908 0.286410 10 1 0 1.934715 0.089503 1.253560 11 6 0 0.744666 1.193405 -0.241257 12 1 0 0.760863 1.200668 -1.325129 13 1 0 1.223338 2.103799 0.103778 14 6 0 1.499520 -1.179997 -0.326999 15 1 0 1.977634 -2.039306 0.103712 16 1 0 1.037435 -1.324696 -1.284108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076207 0.000000 3 C 1.507859 2.206649 0.000000 4 H 2.141612 3.043393 1.084017 0.000000 5 H 2.142344 2.425992 1.084893 1.752514 0.000000 6 C 1.316051 2.073443 2.492028 2.685052 3.323432 7 H 2.092986 2.419874 3.477019 3.744281 4.211215 8 H 2.090597 3.040544 2.741189 2.540812 3.703445 9 C 3.004271 3.742460 2.527753 2.748859 3.453137 10 H 3.742448 4.610669 3.069605 2.916506 3.984105 11 C 2.527752 3.069615 1.565546 2.172610 2.172729 12 H 2.748857 2.916519 2.172610 3.056061 2.498873 13 H 3.453136 3.984113 2.172728 2.498873 2.455460 14 C 3.194066 3.776809 3.315474 3.675122 4.271666 15 H 4.020468 4.656252 4.228513 4.414611 5.239718 16 H 3.003098 3.291617 3.441438 4.052104 4.273039 6 7 8 9 10 6 C 0.000000 7 H 1.073555 0.000000 8 H 1.072644 1.822298 0.000000 9 C 3.194048 4.020456 3.003042 0.000000 10 H 3.776782 4.656231 3.291545 1.076207 0.000000 11 C 3.315461 4.228504 3.441407 1.507858 2.206648 12 H 3.675102 4.414594 4.052071 2.141611 3.043396 13 H 4.271656 5.239711 4.273013 2.142343 2.425994 14 C 3.069514 3.588714 3.008732 1.316053 2.073450 15 H 3.588710 3.960704 3.315767 2.092985 2.419881 16 H 3.008772 3.315817 3.301604 2.090584 3.040532 11 12 13 14 15 11 C 0.000000 12 H 1.084018 0.000000 13 H 1.084893 1.752514 0.000000 14 C 2.492026 2.685041 3.323427 0.000000 15 H 3.477015 3.744269 4.211209 1.073553 0.000000 16 H 2.741184 2.540795 3.703427 1.072622 1.822275 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): 4.7158606 3.2139444 2.1707282 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7589957350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685136575 A.U. after 8 cycles Convg = 0.6211D-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 -0.001646150 0.000777165 0.000102312 2 1 -0.000045522 0.000162620 0.000002706 3 6 0.000272278 -0.001021219 0.001159294 4 1 0.000237577 -0.000249624 0.000017164 5 1 0.000195088 -0.000167119 0.000319705 6 6 -0.005941495 0.000510841 0.000345041 7 1 -0.000828096 0.000048036 -0.000087312 8 1 -0.000632258 -0.000060996 0.000010957 9 6 0.001646154 0.000774584 -0.000104735 10 1 0.000044849 0.000161628 -0.000002896 11 6 -0.000272241 -0.001020655 -0.001159931 12 1 -0.000237601 -0.000249519 -0.000016680 13 1 -0.000194973 -0.000166754 -0.000319659 14 6 0.005950167 0.000516870 -0.000328815 15 1 0.000828934 0.000046814 0.000088511 16 1 0.000623290 -0.000062673 -0.000025663 ------------------------------------------------------------------- Cartesian Forces: Max 0.005950167 RMS 0.001337355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025637 Magnitude of corrector gradient = 0.0096298061 Magnitude of analytic gradient = 0.0092654661 Magnitude of difference = 0.0013105534 Angle between gradients (degrees)= 7.6417 Pt 20 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: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31274 NET REACTION COORDINATE UP TO THIS POINT = 6.27750 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 6 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 Rx Coord 1 0.00000 0.00000 2 -0.00123 0.31430 3 -0.00465 0.62847 4 -0.00964 0.94265 5 -0.01551 1.25682 6 -0.02166 1.57099 7 -0.02767 1.88514 8 -0.03324 2.19924 9 -0.03822 2.51323 10 -0.04255 2.82708 11 -0.04629 3.14088 12 -0.04954 3.45478 13 -0.05239 3.76884 14 -0.05490 4.08301 15 -0.05711 4.39724 16 -0.05907 4.71143 17 -0.06078 5.02507 18 -0.06229 5.33783 19 -0.06362 5.65126 20 -0.06479 5.96476 21 -0.06582 6.27750 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 37 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 -1.474583 -0.015901 -0.286403 2 1 0 -1.934741 0.089509 -1.253545 3 6 0 -0.744668 1.193413 0.241254 4 1 0 -0.760866 1.200687 1.325126 5 1 0 -1.223333 2.103808 -0.103790 6 6 0 -1.499515 -1.179993 0.326995 7 1 0 -1.977635 -2.039303 -0.103714 8 1 0 -1.037382 -1.324701 1.284105 9 6 0 1.474574 -0.015908 0.286410 10 1 0 1.934715 0.089503 1.253560 11 6 0 0.744666 1.193405 -0.241257 12 1 0 0.760863 1.200668 -1.325129 13 1 0 1.223338 2.103799 0.103778 14 6 0 1.499520 -1.179997 -0.326999 15 1 0 1.977634 -2.039306 0.103712 16 1 0 1.037435 -1.324696 -1.284108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076207 0.000000 3 C 1.507859 2.206649 0.000000 4 H 2.141612 3.043393 1.084017 0.000000 5 H 2.142344 2.425992 1.084893 1.752514 0.000000 6 C 1.316051 2.073443 2.492028 2.685052 3.323432 7 H 2.092986 2.419874 3.477019 3.744281 4.211215 8 H 2.090597 3.040544 2.741189 2.540812 3.703445 9 C 3.004271 3.742460 2.527753 2.748859 3.453137 10 H 3.742448 4.610669 3.069605 2.916506 3.984105 11 C 2.527752 3.069615 1.565546 2.172610 2.172729 12 H 2.748857 2.916519 2.172610 3.056061 2.498873 13 H 3.453136 3.984113 2.172728 2.498873 2.455460 14 C 3.194066 3.776809 3.315474 3.675122 4.271666 15 H 4.020468 4.656252 4.228513 4.414611 5.239718 16 H 3.003098 3.291617 3.441438 4.052104 4.273039 6 7 8 9 10 6 C 0.000000 7 H 1.073555 0.000000 8 H 1.072644 1.822298 0.000000 9 C 3.194048 4.020456 3.003042 0.000000 10 H 3.776782 4.656231 3.291545 1.076207 0.000000 11 C 3.315461 4.228504 3.441407 1.507858 2.206648 12 H 3.675102 4.414594 4.052071 2.141611 3.043396 13 H 4.271656 5.239711 4.273013 2.142343 2.425994 14 C 3.069514 3.588714 3.008732 1.316053 2.073450 15 H 3.588710 3.960704 3.315767 2.092985 2.419881 16 H 3.008772 3.315817 3.301604 2.090584 3.040532 11 12 13 14 15 11 C 0.000000 12 H 1.084018 0.000000 13 H 1.084893 1.752514 0.000000 14 C 2.492026 2.685041 3.323427 0.000000 15 H 3.477015 3.744269 4.211209 1.073553 0.000000 16 H 2.741184 2.540795 3.703427 1.072622 1.822275 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): 4.7158606 3.2139444 2.1707282 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16658 -11.16647 -11.16360 -11.16347 -11.15239 Alpha occ. eigenvalues -- -11.15203 -1.09904 -1.04032 -0.97374 -0.86485 Alpha occ. eigenvalues -- -0.75561 -0.74744 -0.65522 -0.63529 -0.60008 Alpha occ. eigenvalues -- -0.57601 -0.55467 -0.51697 -0.51222 -0.46624 Alpha occ. eigenvalues -- -0.46353 -0.36238 -0.34422 Alpha virt. eigenvalues -- 0.18635 0.19371 0.29135 0.29333 0.31314 Alpha virt. eigenvalues -- 0.33013 0.33153 0.36230 0.36449 0.37630 Alpha virt. eigenvalues -- 0.38541 0.38948 0.44620 0.50455 0.52826 Alpha virt. eigenvalues -- 0.58826 0.59974 0.86481 0.87314 0.92761 Alpha virt. eigenvalues -- 0.93076 0.96622 1.02740 1.04667 1.04735 Alpha virt. eigenvalues -- 1.07430 1.08830 1.11861 1.13549 1.18289 Alpha virt. eigenvalues -- 1.20024 1.23253 1.29829 1.31522 1.34627 Alpha virt. eigenvalues -- 1.35015 1.37463 1.39553 1.40885 1.45255 Alpha virt. eigenvalues -- 1.45390 1.53515 1.56985 1.62152 1.68849 Alpha virt. eigenvalues -- 1.76016 1.82387 1.97723 2.14554 2.35386 Alpha virt. eigenvalues -- 2.53181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301726 0.402356 0.281344 -0.047839 -0.043151 0.538296 2 H 0.402356 0.459837 -0.038230 0.002086 -0.001963 -0.042356 3 C 0.281344 -0.038230 5.449132 0.391680 0.387730 -0.088242 4 H -0.047839 0.002086 0.391680 0.496850 -0.023626 0.000432 5 H -0.043151 -0.001963 0.387730 -0.023626 0.501473 0.002663 6 C 0.538296 -0.042356 -0.088242 0.000432 0.002663 5.195417 7 H -0.050893 -0.002194 0.002583 0.000023 -0.000054 0.395509 8 H -0.053559 0.002285 -0.002155 0.001822 0.000036 0.399948 9 C -0.010055 0.000082 -0.093725 -0.001543 0.003858 -0.004134 10 H 0.000082 0.000003 0.001115 0.000723 -0.000042 -0.000020 11 C -0.093726 0.001116 0.242270 -0.042368 -0.040750 -0.000474 12 H -0.001543 0.000723 -0.042368 0.002862 -0.001243 0.000323 13 H 0.003858 -0.000042 -0.040751 -0.001243 -0.001217 -0.000046 14 C -0.004133 -0.000020 -0.000474 0.000323 -0.000046 -0.006201 15 H 0.000059 0.000000 -0.000058 0.000000 0.000001 0.000350 16 H 0.000887 0.000083 -0.000032 0.000024 -0.000001 0.000680 7 8 9 10 11 12 1 C -0.050893 -0.053559 -0.010055 0.000082 -0.093726 -0.001543 2 H -0.002194 0.002285 0.000082 0.000003 0.001116 0.000723 3 C 0.002583 -0.002155 -0.093725 0.001115 0.242270 -0.042368 4 H 0.000023 0.001822 -0.001543 0.000723 -0.042368 0.002862 5 H -0.000054 0.000036 0.003858 -0.000042 -0.040750 -0.001243 6 C 0.395509 0.399948 -0.004134 -0.000020 -0.000474 0.000323 7 H 0.471637 -0.021940 0.000059 0.000000 -0.000058 0.000000 8 H -0.021940 0.463446 0.000887 0.000083 -0.000032 0.000024 9 C 0.000059 0.000887 5.301724 0.402356 0.281344 -0.047839 10 H 0.000000 0.000083 0.402356 0.459837 -0.038231 0.002086 11 C -0.000058 -0.000032 0.281344 -0.038231 5.449133 0.391680 12 H 0.000000 0.000024 -0.047839 0.002086 0.391680 0.496850 13 H 0.000001 -0.000001 -0.043151 -0.001963 0.387730 -0.023626 14 C 0.000350 0.000680 0.538300 -0.042355 -0.088243 0.000432 15 H -0.000005 0.000042 -0.050893 -0.002194 0.002583 0.000023 16 H 0.000042 0.000061 -0.053559 0.002285 -0.002155 0.001822 13 14 15 16 1 C 0.003858 -0.004133 0.000059 0.000887 2 H -0.000042 -0.000020 0.000000 0.000083 3 C -0.040751 -0.000474 -0.000058 -0.000032 4 H -0.001243 0.000323 0.000000 0.000024 5 H -0.001217 -0.000046 0.000001 -0.000001 6 C -0.000046 -0.006201 0.000350 0.000680 7 H 0.000001 0.000350 -0.000005 0.000042 8 H -0.000001 0.000680 0.000042 0.000061 9 C -0.043151 0.538300 -0.050893 -0.053559 10 H -0.001963 -0.042355 -0.002194 0.002285 11 C 0.387730 -0.088243 0.002583 -0.002155 12 H -0.023626 0.000432 0.000023 0.001822 13 H 0.501474 0.002663 -0.000054 0.000036 14 C 0.002663 5.195413 0.395508 0.399949 15 H -0.000054 0.395508 0.471639 -0.021941 16 H 0.000036 0.399949 -0.021941 0.463441 Mulliken atomic charges: 1 1 C -0.223709 2 H 0.216233 3 C -0.449819 4 H 0.219795 5 H 0.216333 6 C -0.392146 7 H 0.204940 8 H 0.208373 9 C -0.223710 10 H 0.216233 11 C -0.449819 12 H 0.219794 13 H 0.216333 14 C -0.392147 15 H 0.204940 16 H 0.208376 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007476 3 C -0.013691 6 C 0.021167 9 C -0.007477 11 C -0.013692 14 C 0.021169 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.481142 2 H 0.494199 3 C -0.956619 4 H 0.395482 5 H 0.508199 6 C -0.851320 7 H 0.568203 8 H 0.322997 9 C -0.481143 10 H 0.494197 11 C -0.956614 12 H 0.395480 13 H 0.508198 14 C -0.851326 15 H 0.568199 16 H 0.323010 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013057 2 H 0.000000 3 C -0.052939 4 H 0.000000 5 H 0.000000 6 C 0.039880 7 H 0.000000 8 H 0.000000 9 C 0.013055 10 H 0.000000 11 C -0.052937 12 H 0.000000 13 H 0.000000 14 C 0.039884 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 628.2618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1997 Z= 0.0000 Tot= 0.1997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2825 YY= -36.7402 ZZ= -37.4429 XY= 0.0000 XZ= 2.4363 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4606 YY= 2.0817 ZZ= 1.3789 XY= 0.0000 XZ= 2.4363 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.5067 ZZZ= -0.0001 XYY= 0.0000 XXY= -1.3821 XXZ= -0.0002 XZZ= 0.0002 YZZ= -0.2507 YYZ= -0.0001 XYZ= 0.1117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.2388 YYYY= -306.1583 ZZZZ= -90.0204 XXXY= 0.0007 XXXZ= 25.0120 YYYX= 0.0006 YYYZ= 0.0001 ZZZX= 9.4612 ZZZY= 0.0002 XXYY= -118.4378 XXZZ= -89.7365 YYZZ= -68.6708 XXYZ= 0.0002 YYXZ= 4.6991 ZZXY= 0.0000 N-N= 2.257589957350D+02 E-N=-9.899335687997D+02 KE= 2.313100905560D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.288 0.000 62.237 6.284 0.000 46.006 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001646150 0.000777165 0.000102312 2 1 -0.000045522 0.000162620 0.000002706 3 6 0.000272278 -0.001021219 0.001159294 4 1 0.000237577 -0.000249624 0.000017164 5 1 0.000195088 -0.000167119 0.000319705 6 6 -0.005941495 0.000510841 0.000345041 7 1 -0.000828096 0.000048036 -0.000087312 8 1 -0.000632258 -0.000060996 0.000010957 9 6 0.001646154 0.000774584 -0.000104735 10 1 0.000044849 0.000161628 -0.000002896 11 6 -0.000272241 -0.001020655 -0.001159931 12 1 -0.000237601 -0.000249519 -0.000016680 13 1 -0.000194973 -0.000166754 -0.000319659 14 6 0.005950167 0.000516870 -0.000328815 15 1 0.000828934 0.000046814 0.000088511 16 1 0.000623290 -0.000062673 -0.000025663 ------------------------------------------------------------------- Cartesian Forces: Max 0.005950167 RMS 0.001337355 This type of calculation cannot be archived. IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 07 14:00:43 2011.