Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/26575/Gau-25386.inp -scrdir=/home/scan-user-1/run/26575/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 25387. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 22-Mar-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3684983.cx1/rwf -------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) hf/3-21g geom=connectivity -------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=50,44=3,57=2/1,23; 2/9=110,12=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=20,22=1,42=50,44=3/23(3); 2/9=110,29=1/2; 7/9=1,25=1,44=-1/16; 99//99; 2/9=110,29=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=20,22=1,42=50,44=3/23(-8); 2/9=110,29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/9=1/99; ------------------------------ Transition_state_chair_IRC_1st ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97713 1.20612 0.25678 H -0.8229 1.278 1.31748 H -1.30052 2.12576 -0.19875 C -1.41266 0.00005 -0.27769 H -1.80428 0.00006 -1.27974 C -0.97722 -1.20601 0.25682 H -0.8229 -1.27784 1.3175 H -1.30067 -2.12566 -0.19865 C 0.97726 1.20603 -0.25678 H 0.82303 1.27792 -1.31748 H 1.30074 2.12563 0.19875 C 1.41266 -0.00009 0.27769 H 1.80428 -0.00012 1.27974 C 0.9771 -1.2061 -0.25682 H 0.82278 -1.27792 -1.3175 H 1.30046 -2.12578 0.19865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977134 1.206121 0.256783 2 1 0 -0.822900 1.277995 1.317479 3 1 0 -1.300519 2.125755 -0.198754 4 6 0 -1.412659 0.000046 -0.277695 5 1 0 -1.804276 0.000055 -1.279743 6 6 0 -0.977222 -1.206010 0.256817 7 1 0 -0.822902 -1.277839 1.317501 8 1 0 -1.300673 -2.125657 -0.198648 9 6 0 0.977256 1.206030 -0.256782 10 1 0 0.823027 1.277919 -1.317478 11 1 0 1.300736 2.125630 0.198754 12 6 0 1.412659 -0.000091 0.277695 13 1 0 1.804276 -0.000121 1.279743 14 6 0 0.977101 -1.206102 -0.256817 15 1 0 0.822775 -1.277916 -1.317503 16 1 0 1.300457 -2.125782 0.198647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.076019 1.801605 0.000000 4 C 1.389232 2.127334 2.130128 0.000000 5 H 2.121242 3.056434 2.437398 1.075855 0.000000 6 C 2.412132 2.705384 3.378273 1.389201 2.121232 7 H 2.705359 2.555834 3.756541 2.127311 3.056433 8 H 3.378289 3.756562 4.251412 2.130117 2.437423 9 C 2.020740 2.392496 2.457137 2.677037 3.199647 10 H 2.392494 3.106778 2.545549 2.777121 2.921828 11 H 2.457144 2.545556 2.631452 3.479601 4.042910 12 C 2.677031 2.777117 3.479592 2.879389 3.574113 13 H 3.199642 2.921825 4.042902 3.574113 4.424095 14 C 3.146687 3.448065 4.036360 2.676972 3.199570 15 H 3.447969 4.022941 4.164727 2.776968 2.921649 16 H 4.036383 4.164869 4.999858 3.479518 4.042795 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801602 0.000000 9 C 3.146697 3.447976 4.036394 0.000000 10 H 3.448072 4.022946 4.164878 1.074258 0.000000 11 H 4.036371 4.164737 4.999869 1.076019 1.801605 12 C 2.676978 2.776972 3.479527 1.389233 2.127334 13 H 3.199575 2.921653 4.042803 2.121242 3.056434 14 C 2.020692 2.392412 2.457075 2.412132 2.705384 15 H 2.392414 3.106686 2.545493 2.705361 2.555834 16 H 2.457069 2.545486 2.631297 3.378290 3.756562 11 12 13 14 15 11 H 0.000000 12 C 2.130128 0.000000 13 H 2.437397 1.075855 0.000000 14 C 3.378272 1.389201 2.121233 0.000000 15 H 3.756541 2.127311 3.056434 1.074256 0.000000 16 H 4.251412 2.130118 2.437424 1.076020 1.801602 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): 4.5911931 4.0329238 2.4715646 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7570451933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619322391 A.U. after 11 cycles Convg = 0.3103D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.18D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.60D-07 6.25D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.25D-10 6.85D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.22D-12 3.92D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373067 0.397084 0.387643 0.438440 -0.042371 -0.112913 2 H 0.397084 0.474367 -0.024066 -0.049729 0.002274 0.000555 3 H 0.387643 -0.024066 0.471785 -0.044494 -0.002378 0.003388 4 C 0.438440 -0.049729 -0.044494 5.303675 0.407697 0.438441 5 H -0.042371 0.002274 -0.002378 0.407697 0.468710 -0.042372 6 C -0.112913 0.000555 0.003388 0.438441 -0.042372 5.373120 7 H 0.000555 0.001855 -0.000042 -0.049729 0.002274 0.397088 8 H 0.003388 -0.000042 -0.000062 -0.044493 -0.002378 0.387645 9 C 0.093353 -0.020982 -0.010559 -0.055757 0.000217 -0.018473 10 H -0.020983 0.000958 -0.000563 -0.006379 0.000397 0.000461 11 H -0.010559 -0.000562 -0.000292 0.001082 -0.000016 0.000187 12 C -0.055758 -0.006379 0.001082 -0.052594 0.000010 -0.055768 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C -0.018474 0.000461 0.000187 -0.055769 0.000216 0.093325 15 H 0.000461 -0.000005 -0.000011 -0.006382 0.000398 -0.020988 16 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010561 7 8 9 10 11 12 1 C 0.000555 0.003388 0.093353 -0.020983 -0.010559 -0.055758 2 H 0.001855 -0.000042 -0.020982 0.000958 -0.000562 -0.006379 3 H -0.000042 -0.000062 -0.010559 -0.000563 -0.000292 0.001082 4 C -0.049729 -0.044493 -0.055757 -0.006379 0.001082 -0.052594 5 H 0.002274 -0.002378 0.000217 0.000397 -0.000016 0.000010 6 C 0.397088 0.387645 -0.018473 0.000461 0.000187 -0.055768 7 H 0.474363 -0.024064 0.000461 -0.000005 -0.000011 -0.006381 8 H -0.024064 0.471777 0.000187 -0.000011 0.000000 0.001082 9 C 0.000461 0.000187 5.373066 0.397084 0.387643 0.438439 10 H -0.000005 -0.000011 0.397084 0.474367 -0.024066 -0.049729 11 H -0.000011 0.000000 0.387643 -0.024066 0.471784 -0.044494 12 C -0.006381 0.001082 0.438439 -0.049729 -0.044494 5.303675 13 H 0.000398 -0.000016 -0.042371 0.002274 -0.002378 0.407697 14 C -0.020988 -0.010561 -0.112913 0.000555 0.003388 0.438442 15 H 0.000958 -0.000563 0.000555 0.001855 -0.000042 -0.049729 16 H -0.000563 -0.000292 0.003388 -0.000042 -0.000062 -0.044493 13 14 15 16 1 C 0.000217 -0.018474 0.000461 0.000187 2 H 0.000397 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055769 -0.006382 0.001082 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000216 0.093325 -0.020988 -0.010561 7 H 0.000398 -0.020988 0.000958 -0.000563 8 H -0.000016 -0.010561 -0.000563 -0.000292 9 C -0.042371 -0.112913 0.000555 0.003388 10 H 0.002274 0.000555 0.001855 -0.000042 11 H -0.002378 0.003388 -0.000042 -0.000062 12 C 0.407697 0.438442 -0.049729 -0.044493 13 H 0.468710 -0.042372 0.002274 -0.002378 14 C -0.042372 5.373121 0.397088 0.387645 15 H 0.002274 0.397088 0.474363 -0.024064 16 H -0.002378 0.387645 -0.024064 0.471777 Mulliken atomic charges: 1 1 C -0.433339 2 H 0.223825 3 H 0.218397 4 C -0.225101 5 H 0.207336 6 C -0.433351 7 H 0.223832 8 H 0.218402 9 C -0.433339 10 H 0.223825 11 H 0.218397 12 C -0.225101 13 H 0.207336 14 C -0.433352 15 H 0.223831 16 H 0.218402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 4 C -0.017765 6 C 0.008882 9 C 0.008883 12 C -0.017764 14 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980194 2 H 0.401485 3 H 0.531800 4 C -0.373647 5 H 0.467450 6 C -0.980164 7 H 0.401462 8 H 0.531806 9 C -0.980192 10 H 0.401484 11 H 0.531802 12 C -0.373647 13 H 0.467450 14 C -0.980165 15 H 0.401463 16 H 0.531805 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046909 2 H 0.000000 3 H 0.000000 4 C 0.093804 5 H 0.000000 6 C -0.046895 7 H 0.000000 8 H 0.000000 9 C -0.046906 10 H 0.000000 11 H 0.000000 12 C 0.093803 13 H 0.000000 14 C -0.046897 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0005 XZ= 2.0259 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0005 XZ= 2.0259 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7220 YYYY= -308.1905 ZZZZ= -86.4996 XXXY= 0.0032 XXXZ= 13.2388 YYYX= 0.0011 YYYZ= -0.0006 ZZZX= 2.6559 ZZZY= -0.0001 XXYY= -111.4996 XXZZ= -73.4723 YYZZ= -68.8177 XXYZ= -0.0002 YYXZ= 4.0288 ZZXY= 0.0001 N-N= 2.317570451933D+02 E-N=-1.001854879213D+03 KE= 2.312267116779D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.867 0.000 69.192 7.395 0.000 45.881 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 0.000017880 0.000068331 -0.000029384 2 1 -0.000003954 0.000000311 -0.000018242 3 1 -0.000006385 -0.000011221 0.000031172 4 6 0.000054231 0.000020855 -0.000003142 5 1 -0.000004103 -0.000001434 0.000007716 6 6 0.000015970 -0.000087154 -0.000017793 7 1 -0.000008827 -0.000000692 -0.000016149 8 1 -0.000007329 0.000012070 0.000030444 9 6 -0.000018158 0.000066719 0.000029341 10 1 0.000004041 0.000000385 0.000018120 11 1 0.000006019 -0.000010838 -0.000030890 12 6 -0.000054150 0.000020758 0.000003042 13 1 0.000004081 -0.000001465 -0.000007733 14 6 -0.000015769 -0.000088500 0.000017883 15 1 0.000008770 -0.000000577 0.000016294 16 1 0.000007683 0.000012452 -0.000030679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088500 RMS 0.000029184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999913 1.202639 0.260005 2 1 0 -0.812370 1.275594 1.314678 3 1 0 -1.300425 2.126866 -0.200922 4 6 0 -1.412659 0.006987 -0.277695 5 1 0 -1.804274 0.002939 -1.279743 6 6 0 -0.954444 -1.209493 0.253594 7 1 0 -0.833432 -1.280238 1.320304 8 1 0 -1.300769 -2.124545 -0.196479 9 6 0 1.000034 1.202545 -0.260004 10 1 0 0.812496 1.275519 -1.314676 11 1 0 1.300643 2.126741 0.200922 12 6 0 1.412659 0.006851 0.277695 13 1 0 1.804274 0.002762 1.279743 14 6 0 0.954322 -1.209583 -0.253594 15 1 0 0.833305 -1.280316 -1.320306 16 1 0 1.300553 -2.124671 0.196478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073699 0.000000 3 H 1.075619 1.805521 0.000000 4 C 1.374432 2.122584 2.124236 0.000000 5 H 2.111185 3.055249 2.434910 1.075863 0.000000 6 C 2.412570 2.705872 3.384905 1.404298 2.131508 7 H 2.704927 2.555925 3.760395 2.132147 3.057666 8 H 3.371802 3.752742 4.251414 2.136012 2.439911 9 C 2.066446 2.402034 2.479914 2.692724 3.216064 10 H 2.402032 3.090905 2.535681 2.763298 2.910011 11 H 2.479921 2.535690 2.631926 3.476267 4.042699 12 C 2.692717 2.763294 3.476258 2.879388 3.574113 13 H 3.216059 2.910008 4.042691 3.574114 4.424092 14 C 3.146686 3.428817 4.027227 2.661432 3.183244 15 H 3.467440 4.022942 4.173094 2.790796 2.933464 16 H 4.045636 4.156515 4.999858 3.482861 4.043007 6 7 8 9 10 6 C 0.000000 7 H 1.075881 0.000000 8 H 1.076952 1.797746 0.000000 9 C 3.146696 3.467447 4.045647 0.000000 10 H 3.428824 4.022946 4.156524 1.073699 0.000000 11 H 4.027238 4.173104 4.999870 1.075619 1.805521 12 C 2.661438 2.790799 3.482869 1.374432 2.122583 13 H 3.183249 2.933468 4.043014 2.111185 3.055249 14 C 1.975000 2.382901 2.434307 2.412570 2.705872 15 H 2.382902 3.122633 2.555382 2.704929 2.555926 16 H 2.434301 2.555376 2.630834 3.371803 3.752743 11 12 13 14 15 11 H 0.000000 12 C 2.124235 0.000000 13 H 2.434909 1.075863 0.000000 14 C 3.384905 1.404298 2.131508 0.000000 15 H 3.760396 2.132148 3.057667 1.075881 0.000000 16 H 4.251414 2.136012 2.439912 1.076953 1.797745 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): 4.5911039 4.0320897 2.4712363 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7559039432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620548572 A.U. after 10 cycles Convg = 0.7775D-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 -0.012531056 -0.001155196 0.002164261 2 1 0.000487983 -0.000159720 -0.000515174 3 1 -0.000065409 -0.000102049 0.000020695 4 6 -0.000008492 0.003574042 -0.000355133 5 1 -0.000054121 0.000132087 0.000022265 6 6 0.012693828 -0.002425675 -0.001563233 7 1 -0.000407833 -0.000068224 -0.000268793 8 1 -0.000002860 0.000205782 0.000196341 9 6 0.012530658 -0.001158010 -0.002164315 10 1 -0.000487907 -0.000159582 0.000515073 11 1 0.000065066 -0.000101663 -0.000020417 12 6 0.000008858 0.003573976 0.000355025 13 1 0.000054126 0.000132050 -0.000022280 14 6 -0.012693850 -0.002425825 0.001563305 15 1 0.000407761 -0.000068155 0.000268955 16 1 0.000003249 0.000206164 -0.000196575 ------------------------------------------------------------------- Cartesian Forces: Max 0.012693850 RMS 0.003798545 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # 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 -1.022651 1.199837 0.263273 2 1 0 -0.801151 1.272967 1.310919 3 1 0 -1.302423 2.127911 -0.202057 4 6 0 -1.412549 0.013655 -0.278034 5 1 0 -1.805683 0.005666 -1.279444 6 6 0 -0.931515 -1.213369 0.250226 7 1 0 -0.842001 -1.282389 1.321761 8 1 0 -1.301454 -2.123394 -0.193767 9 6 0 1.022771 1.199739 -0.263272 10 1 0 0.801278 1.272893 -1.310918 11 1 0 1.302635 2.127785 0.202059 12 6 0 1.412550 0.013518 0.278034 13 1 0 1.805684 0.005489 1.279444 14 6 0 0.931394 -1.213458 -0.250227 15 1 0 0.841873 -1.282468 -1.321762 16 1 0 1.301244 -2.123520 0.193765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073300 0.000000 3 H 1.075233 1.808674 0.000000 4 C 1.360905 2.117651 2.118485 0.000000 5 H 2.102180 3.053706 2.432685 1.075844 0.000000 6 C 2.414962 2.706276 3.392092 1.419873 2.142454 7 H 2.704529 2.555705 3.763529 2.136492 3.058437 8 H 3.366078 3.748286 4.251313 2.141593 2.442507 9 C 2.112108 2.410421 2.504352 2.708837 3.233971 10 H 2.410421 3.072752 2.527091 2.748374 2.898810 11 H 2.504354 2.527093 2.636217 3.474516 4.044736 12 C 2.708833 2.748369 3.474511 2.879305 3.575308 13 H 3.233968 2.898806 4.044731 3.575308 4.426046 14 C 3.147375 3.408988 4.019578 2.645873 3.168145 15 H 3.485774 4.020047 4.181199 2.802092 2.944594 16 H 4.055863 4.147797 5.001042 3.486371 4.044351 6 7 8 9 10 6 C 0.000000 7 H 1.077480 0.000000 8 H 1.078022 1.793102 0.000000 9 C 3.147381 3.485781 4.055868 0.000000 10 H 3.408994 4.020053 4.147803 1.073299 0.000000 11 H 4.019584 4.181206 5.001048 1.075233 1.808674 12 C 2.645877 2.802096 3.486374 1.360905 2.117651 13 H 3.168148 2.944598 4.044354 2.102180 3.053705 14 C 1.928959 2.370829 2.411800 2.414962 2.706277 15 H 2.370828 3.134270 2.563860 2.704529 2.555706 16 H 2.411799 2.563860 2.631391 3.366078 3.748287 11 12 13 14 15 11 H 0.000000 12 C 2.118485 0.000000 13 H 2.432685 1.075844 0.000000 14 C 3.392092 1.419873 2.142454 0.000000 15 H 3.763530 2.136491 3.058437 1.077480 0.000000 16 H 4.251313 2.141593 2.442506 1.078022 1.793102 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): 4.5888494 4.0299882 2.4695611 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7396237143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623965640 A.U. after 11 cycles Convg = 0.3672D-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 -0.022616845 -0.001418100 0.004364769 2 1 0.000782775 -0.000291437 -0.001017970 3 1 -0.000354109 -0.000132859 0.000056528 4 6 -0.000061019 0.005375619 -0.000885222 5 1 -0.000162505 0.000220518 0.000042582 6 6 0.022929230 -0.004053703 -0.003115707 7 1 -0.000503546 -0.000104162 -0.000538134 8 1 0.000126773 0.000404629 0.000300486 9 6 0.022616409 -0.001420548 -0.004364590 10 1 -0.000782839 -0.000291388 0.001017879 11 1 0.000354005 -0.000133021 -0.000056558 12 6 0.000061560 0.005375361 0.000885169 13 1 0.000162498 0.000220487 -0.000042574 14 6 -0.022929177 -0.004051911 0.003115852 15 1 0.000503528 -0.000104219 0.000538050 16 1 -0.000126738 0.000404734 -0.000300561 ------------------------------------------------------------------- Cartesian Forces: Max 0.022929230 RMS 0.006821909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62861 # 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 -1.045583 1.197983 0.266954 2 1 0 -0.790834 1.270270 1.306353 3 1 0 -1.308159 2.128701 -0.201955 4 6 0 -1.412480 0.019287 -0.278774 5 1 0 -1.808236 0.007854 -1.279056 6 6 0 -0.908387 -1.217155 0.246586 7 1 0 -0.847113 -1.284064 1.321334 8 1 0 -1.300396 -2.121901 -0.191396 9 6 0 1.045703 1.197883 -0.266953 10 1 0 0.790960 1.270197 -1.306352 11 1 0 1.308371 2.128574 0.201957 12 6 0 1.412481 0.019150 0.278774 13 1 0 1.808237 0.007677 1.279056 14 6 0 0.908265 -1.217242 -0.246587 15 1 0 0.846985 -1.284143 -1.321335 16 1 0 1.300186 -2.122027 0.191394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072601 0.000000 3 H 1.074736 1.810945 0.000000 4 C 1.349724 2.112824 2.113388 0.000000 5 H 2.094801 3.051744 2.430682 1.075787 0.000000 6 C 2.419118 2.706328 3.399377 1.434888 2.153593 7 H 2.704009 2.554998 3.765626 2.139792 3.058568 8 H 3.361049 3.742958 4.250623 2.145900 2.444742 9 C 2.158364 2.419380 2.532058 2.726149 3.253535 10 H 2.419380 3.054226 2.522504 2.734198 2.889650 11 H 2.532060 2.522506 2.647523 3.476093 4.050197 12 C 2.726145 2.734194 3.476088 2.879455 3.577706 13 H 3.253532 2.889647 4.050193 3.577706 4.429765 14 C 3.148740 3.389141 4.013710 2.629810 3.153765 15 H 3.502203 4.014003 4.188695 2.809100 2.953175 16 H 4.065810 4.138017 5.002687 3.487813 4.044862 6 7 8 9 10 6 C 0.000000 7 H 1.078571 0.000000 8 H 1.078918 1.787677 0.000000 9 C 3.148746 3.502209 4.065816 0.000000 10 H 3.389147 4.014009 4.138022 1.072601 0.000000 11 H 4.013716 4.188701 5.002693 1.074736 1.810945 12 C 2.629813 2.809104 3.487816 1.349724 2.112825 13 H 3.153768 2.953179 4.044864 2.094801 3.051744 14 C 1.882404 2.354612 2.387391 2.419119 2.706329 15 H 2.354611 3.139055 2.567069 2.704009 2.554998 16 H 2.387391 2.567069 2.628603 3.361049 3.742958 11 12 13 14 15 11 H 0.000000 12 C 2.113388 0.000000 13 H 2.430682 1.075787 0.000000 14 C 3.399377 1.434888 2.153593 0.000000 15 H 3.765626 2.139792 3.058568 1.078571 0.000000 16 H 4.250623 2.145900 2.444742 1.078918 1.787677 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): 4.5850517 4.0260389 2.4665887 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7134692735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628960324 A.U. after 11 cycles Convg = 0.3452D-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 -0.029136622 -0.001251043 0.005793352 2 1 0.000852985 -0.000312229 -0.001137279 3 1 -0.000907939 -0.000002442 0.000152755 4 6 0.000075047 0.005664902 -0.001298875 5 1 -0.000310630 0.000209979 0.000061776 6 6 0.029371298 -0.004583152 -0.004662533 7 1 -0.000331340 -0.000132038 -0.000518233 8 1 0.000327710 0.000406458 0.000308130 9 6 0.029136185 -0.001254222 -0.005793371 10 1 -0.000853016 -0.000312165 0.001137317 11 1 0.000907924 -0.000002505 -0.000152730 12 6 -0.000074541 0.005664730 0.001298878 13 1 0.000310645 0.000209937 -0.000061771 14 6 -0.029371447 -0.004580540 0.004662444 15 1 0.000331335 -0.000132092 0.000518263 16 1 -0.000327593 0.000406422 -0.000308122 ------------------------------------------------------------------- Cartesian Forces: Max 0.029371447 RMS 0.008725271 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.94286 # 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 -1.068708 1.196905 0.271007 2 1 0 -0.782357 1.267882 1.301574 3 1 0 -1.318453 2.129467 -0.200348 4 6 0 -1.412328 0.023762 -0.279763 5 1 0 -1.811703 0.009268 -1.278509 6 6 0 -0.885254 -1.220556 0.242611 7 1 0 -0.849086 -1.285375 1.319681 8 1 0 -1.297085 -2.120334 -0.189490 9 6 0 1.068827 1.196803 -0.271006 10 1 0 0.782484 1.267809 -1.301573 11 1 0 1.318665 2.129339 0.200350 12 6 0 1.412330 0.023625 0.279763 13 1 0 1.811704 0.009091 1.278508 14 6 0 0.885132 -1.220641 -0.242612 15 1 0 0.848957 -1.285455 -1.319682 16 1 0 1.296876 -2.120460 0.189488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071962 0.000000 3 H 1.074347 1.812594 0.000000 4 C 1.340779 2.108394 2.109292 0.000000 5 H 2.088904 3.049670 2.429191 1.075733 0.000000 6 C 2.424578 2.706346 3.406836 1.448796 2.164389 7 H 2.703640 2.554193 3.767220 2.142266 3.058320 8 H 3.356828 3.737409 4.249869 2.149088 2.446630 9 C 2.205183 2.430009 2.563974 2.744491 3.274562 10 H 2.430009 3.037285 2.523705 2.721938 2.883446 11 H 2.563976 2.523707 2.667387 3.481708 4.059671 12 C 2.744488 2.721934 3.481704 2.879542 3.580895 13 H 3.274559 2.883442 4.059667 3.580895 4.434796 14 C 3.150527 3.370130 4.010087 2.613090 3.139853 15 H 3.517078 4.006457 4.196697 2.812275 2.959242 16 H 4.075235 4.128051 5.005377 3.486785 4.044010 6 7 8 9 10 6 C 0.000000 7 H 1.079625 0.000000 8 H 1.079777 1.781982 0.000000 9 C 3.150533 3.517084 4.075240 0.000000 10 H 3.370135 4.006462 4.128056 1.071962 0.000000 11 H 4.010092 4.196703 5.005382 1.074347 1.812594 12 C 2.613093 2.812279 3.486788 1.340779 2.108394 13 H 3.139855 2.959246 4.044012 2.088904 3.049670 14 C 1.835676 2.335051 2.361004 2.424579 2.706347 15 H 2.335050 3.138406 2.565122 2.703640 2.554193 16 H 2.361004 2.565123 2.621499 3.356828 3.737409 11 12 13 14 15 11 H 0.000000 12 C 2.109292 0.000000 13 H 2.429191 1.075733 0.000000 14 C 3.406836 1.448796 2.164389 0.000000 15 H 3.767220 2.142266 3.058320 1.079625 0.000000 16 H 4.249869 2.149088 2.446630 1.079777 1.781982 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): 4.5805012 4.0199800 2.4625239 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6789259079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634830625 A.U. after 11 cycles Convg = 0.3003D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032309501 -0.000700516 0.006680194 2 1 0.000701789 -0.000259425 -0.001107388 3 1 -0.001615711 0.000114979 0.000308348 4 6 0.000286607 0.004813816 -0.001669863 5 1 -0.000456802 0.000115450 0.000086301 6 6 0.031997597 -0.004313116 -0.005661458 7 1 0.000027687 -0.000118203 -0.000540095 8 1 0.000593579 0.000347407 0.000246909 9 6 0.032309190 -0.000703920 -0.006680144 10 1 -0.000701843 -0.000259372 0.001107378 11 1 0.001615715 0.000114810 -0.000308347 12 6 -0.000286184 0.004813701 0.001669863 13 1 0.000456800 0.000115393 -0.000086298 14 6 -0.031997716 -0.004310251 0.005661439 15 1 -0.000027681 -0.000118215 0.000540083 16 1 -0.000593529 0.000347461 -0.000246921 ------------------------------------------------------------------- Cartesian Forces: Max 0.032309501 RMS 0.009563650 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.25710 # 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 -1.092080 1.196491 0.275400 2 1 0 -0.776246 1.266041 1.296870 3 1 0 -1.334322 2.130163 -0.197027 4 6 0 -1.412048 0.027073 -0.280972 5 1 0 -1.816168 0.009679 -1.277727 6 6 0 -0.862468 -1.223437 0.238365 7 1 0 -0.847674 -1.286294 1.316937 8 1 0 -1.291336 -2.118858 -0.188132 9 6 0 1.092200 1.196386 -0.275399 10 1 0 0.776372 1.265969 -1.296869 11 1 0 1.334534 2.130033 0.197029 12 6 0 1.412050 0.026935 0.280972 13 1 0 1.816169 0.009500 1.277727 14 6 0 0.862346 -1.223520 -0.238365 15 1 0 0.847545 -1.286374 -1.316938 16 1 0 1.291128 -2.118983 0.188130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071443 0.000000 3 H 1.074063 1.813804 0.000000 4 C 1.333967 2.104488 2.106200 0.000000 5 H 2.084474 3.047693 2.428280 1.075703 0.000000 6 C 2.431079 2.706542 3.414505 1.461343 2.174547 7 H 2.703471 2.553414 3.768434 2.144006 3.057746 8 H 3.353521 3.732036 4.249248 2.151327 2.448129 9 C 2.252656 2.442943 2.601171 2.763798 3.297202 10 H 2.442943 3.022930 2.532097 2.712212 2.880954 11 H 2.601173 2.532099 2.697791 3.492082 4.074032 12 C 2.763795 2.712208 3.492078 2.879463 3.584862 13 H 3.297199 2.880951 4.074028 3.584862 4.441196 14 C 3.152807 3.352588 4.009271 2.595894 3.126578 15 H 3.530199 3.997939 4.205648 2.811428 2.962543 16 H 4.084075 4.118463 5.009649 3.483213 4.041686 6 7 8 9 10 6 C 0.000000 7 H 1.080503 0.000000 8 H 1.080558 1.776297 0.000000 9 C 3.152812 3.530204 4.084079 0.000000 10 H 3.352593 3.997944 4.118467 1.071443 0.000000 11 H 4.009276 4.205653 5.009653 1.074063 1.813804 12 C 2.595897 2.811432 3.483215 1.333967 2.104488 13 H 3.126580 2.962546 4.041688 2.084473 3.047693 14 C 1.789485 2.312374 2.332917 2.431080 2.706543 15 H 2.312374 3.132261 2.557742 2.703471 2.553414 16 H 2.332917 2.557743 2.609731 3.353521 3.732036 11 12 13 14 15 11 H 0.000000 12 C 2.106199 0.000000 13 H 2.428279 1.075703 0.000000 14 C 3.414506 1.461343 2.174547 0.000000 15 H 3.768434 2.144006 3.057746 1.080503 0.000000 16 H 4.249248 2.151327 2.448129 1.080558 1.776297 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): 4.5756718 4.0110828 2.4572781 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6335306300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640987447 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 -0.032969087 -0.000230856 0.007034055 2 1 0.000400893 -0.000142519 -0.000989395 3 1 -0.002344974 0.000200934 0.000478855 4 6 0.000517254 0.003500688 -0.001874639 5 1 -0.000571760 -0.000032244 0.000120784 6 6 0.031380388 -0.003468368 -0.006069321 7 1 0.000396090 -0.000076527 -0.000498437 8 1 0.000832871 0.000249313 0.000153961 9 6 0.032968844 -0.000234300 -0.007034046 10 1 -0.000400916 -0.000142496 0.000989415 11 1 0.002344990 0.000200703 -0.000478851 12 6 -0.000516965 0.003500616 0.001874651 13 1 0.000571751 -0.000032308 -0.000120780 14 6 -0.031380485 -0.003465501 0.006069258 15 1 -0.000396080 -0.000076505 0.000498448 16 1 -0.000832814 0.000249369 -0.000153958 ------------------------------------------------------------------- Cartesian Forces: Max 0.032969087 RMS 0.009562449 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57134 # 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 -1.115843 1.196525 0.280074 2 1 0 -0.772978 1.265056 1.292404 3 1 0 -1.356616 2.130634 -0.191892 4 6 0 -1.411631 0.029331 -0.282335 5 1 0 -1.821634 0.008858 -1.276630 6 6 0 -0.840532 -1.225689 0.234007 7 1 0 -0.843302 -1.286727 1.313502 8 1 0 -1.283356 -2.117574 -0.187286 9 6 0 1.115962 1.196417 -0.280073 10 1 0 0.773104 1.264984 -1.292403 11 1 0 1.356827 2.130502 0.191894 12 6 0 1.411633 0.029194 0.282335 13 1 0 1.821635 0.008679 1.276630 14 6 0 0.840410 -1.225770 -0.234008 15 1 0 0.843173 -1.286807 -1.313503 16 1 0 1.283148 -2.117698 0.187283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071011 0.000000 3 H 1.073910 1.814661 0.000000 4 C 1.328960 2.101118 2.103968 0.000000 5 H 2.081351 3.045924 2.427928 1.075707 0.000000 6 C 2.438245 2.707134 3.422373 1.472358 2.183734 7 H 2.703478 2.552839 3.769358 2.145158 3.056871 8 H 3.351079 3.727217 4.248842 2.152833 2.449107 9 C 2.301026 2.458758 2.644651 2.784029 3.321581 10 H 2.458758 3.011909 2.548760 2.705575 2.882840 11 H 2.644653 2.548762 2.740449 3.507730 4.093966 12 C 2.784026 2.705572 3.507726 2.879179 3.589541 13 H 3.321578 2.882837 4.093962 3.589541 4.448882 14 C 3.155744 3.337239 4.011751 2.578624 3.114137 15 H 3.541775 3.989323 4.216158 2.807075 2.963327 16 H 4.092413 4.109984 5.016020 3.477371 4.037940 6 7 8 9 10 6 C 0.000000 7 H 1.081223 0.000000 8 H 1.081221 1.770965 0.000000 9 C 3.155748 3.541780 4.092417 0.000000 10 H 3.337244 3.989328 4.109988 1.071011 0.000000 11 H 4.011755 4.216163 5.016024 1.073911 1.814661 12 C 2.578626 2.807078 3.477373 1.328960 2.101118 13 H 3.114139 2.963330 4.037942 2.081351 3.045924 14 C 1.744879 2.287660 2.303884 2.438245 2.707136 15 H 2.287659 3.121755 2.545715 2.703478 2.552840 16 H 2.303884 2.545716 2.593694 3.351080 3.727218 11 12 13 14 15 11 H 0.000000 12 C 2.103968 0.000000 13 H 2.427928 1.075707 0.000000 14 C 3.422374 1.472358 2.183734 0.000000 15 H 3.769358 2.145158 3.056871 1.081223 0.000000 16 H 4.248842 2.152833 2.449107 1.081221 1.770965 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): 4.5712338 3.9981210 2.4506507 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5719402396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646998870 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 -0.032010701 -0.000025830 0.006886502 2 1 0.000053857 0.000009595 -0.000795988 3 1 -0.002968993 0.000217006 0.000630437 4 6 0.000664645 0.002198013 -0.001889638 5 1 -0.000642981 -0.000190038 0.000165698 6 6 0.028257075 -0.002320160 -0.005831721 7 1 0.000653962 -0.000020612 -0.000404051 8 1 0.000952911 0.000132530 0.000064639 9 6 0.032010524 -0.000029155 -0.006886461 10 1 -0.000053878 0.000009587 0.000795978 11 1 0.002969011 0.000216710 -0.000630437 12 6 -0.000664476 0.002197979 0.001889646 13 1 0.000642954 -0.000190108 -0.000165695 14 6 -0.028257078 -0.002317572 0.005831687 15 1 -0.000653942 -0.000020561 0.000404045 16 1 -0.000952890 0.000132617 -0.000064640 ------------------------------------------------------------------- Cartesian Forces: Max 0.032010701 RMS 0.008969136 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.88556 # 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 -1.140269 1.196765 0.284966 2 1 0 -0.772884 1.265205 1.288331 3 1 0 -1.385929 2.130611 -0.184979 4 6 0 -1.411138 0.030696 -0.283780 5 1 0 -1.828095 0.006664 -1.275134 6 6 0 -0.820121 -1.227223 0.229785 7 1 0 -0.836737 -1.286567 1.309813 8 1 0 -1.273889 -2.116508 -0.186778 9 6 0 1.140388 1.196655 -0.284965 10 1 0 0.773010 1.265133 -1.288330 11 1 0 1.386140 2.130476 0.184981 12 6 0 1.411141 0.030558 0.283780 13 1 0 1.828095 0.006484 1.275134 14 6 0 0.819999 -1.227302 -0.229786 15 1 0 0.836608 -1.286646 -1.309814 16 1 0 1.273681 -2.116632 0.186775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070700 0.000000 3 H 1.073902 1.815322 0.000000 4 C 1.325353 2.098312 2.102390 0.000000 5 H 2.079268 3.044462 2.427983 1.075739 0.000000 6 C 2.445662 2.708311 3.430338 1.481692 2.191637 7 H 2.703587 2.552661 3.770029 2.145846 3.055681 8 H 3.349354 3.723296 4.248597 2.153771 2.449392 9 C 2.350791 2.478017 2.695282 2.805308 3.347896 10 H 2.478017 3.004825 2.574384 2.702491 2.889579 11 H 2.695284 2.574386 2.796647 3.528963 4.119930 12 C 2.805305 2.702488 3.528960 2.878782 3.594917 13 H 3.347893 2.889575 4.119927 3.594917 4.457756 14 C 3.159704 3.324839 4.017924 2.561923 3.102874 15 H 3.552280 3.981553 4.228779 2.800089 2.962178 16 H 4.100658 4.103496 5.025017 3.469970 4.033185 6 7 8 9 10 6 C 0.000000 7 H 1.081784 0.000000 8 H 1.081784 1.766264 0.000000 9 C 3.159707 3.552285 4.100662 0.000000 10 H 3.324843 3.981557 4.103499 1.070700 0.000000 11 H 4.017928 4.228784 5.025021 1.073902 1.815322 12 C 2.561925 2.800092 3.469972 1.325353 2.098313 13 H 3.102875 2.962180 4.033186 2.079268 3.044462 14 C 1.703291 2.262444 2.275281 2.445662 2.708313 15 H 2.262443 3.108461 2.530629 2.703587 2.552661 16 H 2.275281 2.530630 2.574812 3.349354 3.723297 11 12 13 14 15 11 H 0.000000 12 C 2.102390 0.000000 13 H 2.427983 1.075739 0.000000 14 C 3.430339 1.481692 2.191637 0.000000 15 H 3.770029 2.145846 3.055681 1.081784 0.000000 16 H 4.248597 2.153771 2.449392 1.081784 1.766264 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): 4.5678901 3.9792611 2.4422277 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4811092009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652575521 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 -0.030094304 -0.000057404 0.006365648 2 1 -0.000282046 0.000163068 -0.000586600 3 1 -0.003400581 0.000136350 0.000746679 4 6 0.000608925 0.001135712 -0.001740000 5 1 -0.000669836 -0.000324883 0.000212618 6 6 0.023383012 -0.001131612 -0.005016084 7 1 0.000742366 0.000042416 -0.000262930 8 1 0.000922375 0.000037003 0.000012045 9 6 0.030094129 -0.000060517 -0.006365645 10 1 0.000282059 0.000163027 0.000586617 11 1 0.003400590 0.000136015 -0.000746676 12 6 -0.000608850 0.001135682 0.001740016 13 1 0.000669801 -0.000324954 -0.000212616 14 6 -0.023382944 -0.001129454 0.005016025 15 1 -0.000742343 0.000042476 0.000262939 16 1 -0.000922353 0.000037075 -0.000012037 ------------------------------------------------------------------- Cartesian Forces: Max 0.030094304 RMS 0.008007136 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 2.19972 # 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 -1.165680 1.196994 0.290011 2 1 0 -0.776307 1.266693 1.284754 3 1 0 -1.422500 2.129704 -0.176472 4 6 0 -1.410747 0.031328 -0.285227 5 1 0 -1.835507 0.003050 -1.273199 6 6 0 -0.802081 -1.227983 0.226032 7 1 0 -0.829137 -1.285654 1.306389 8 1 0 -1.264047 -2.115600 -0.186290 9 6 0 1.165799 1.196881 -0.290010 10 1 0 0.776433 1.266620 -1.284753 11 1 0 1.422712 2.129565 0.176474 12 6 0 1.410749 0.031190 0.285227 13 1 0 1.835507 0.002870 1.273199 14 6 0 0.801960 -1.228061 -0.226033 15 1 0 0.829010 -1.285733 -1.306390 16 1 0 1.263839 -2.115723 0.186288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070506 0.000000 3 H 1.074016 1.815912 0.000000 4 C 1.322775 2.096064 2.101225 0.000000 5 H 2.077930 3.043324 2.428177 1.075783 0.000000 6 C 2.452919 2.710160 3.438167 1.489203 2.197978 7 H 2.703669 2.552985 3.770361 2.146149 3.054147 8 H 3.348107 3.720453 4.248271 2.154207 2.448799 9 C 2.402544 2.501306 2.753605 2.827919 3.376349 10 H 2.501306 3.002228 2.609312 2.703471 2.901547 11 H 2.753607 2.609314 2.867020 3.555876 4.152061 12 C 2.827916 2.703468 3.555873 2.878586 3.601065 13 H 3.376346 2.901544 4.152057 3.601065 4.467716 14 C 3.165249 3.316203 4.028060 2.546691 3.093287 15 H 3.562473 3.975669 4.243963 2.791761 2.960019 16 H 4.109430 4.099947 5.037029 3.462017 4.028057 6 7 8 9 10 6 C 0.000000 7 H 1.082233 0.000000 8 H 1.082259 1.762398 0.000000 9 C 3.165252 3.562477 4.109433 0.000000 10 H 3.316207 3.975673 4.099950 1.070506 0.000000 11 H 4.028063 4.243967 5.037033 1.074016 1.815912 12 C 2.546693 2.791763 3.462018 1.322775 2.096064 13 H 3.093288 2.960021 4.028058 2.077930 3.043324 14 C 1.666527 2.238775 2.248930 2.452920 2.710161 15 H 2.238774 3.094522 2.514794 2.703669 2.552986 16 H 2.248931 2.514795 2.555195 3.348107 3.720453 11 12 13 14 15 11 H 0.000000 12 C 2.101225 0.000000 13 H 2.428176 1.075783 0.000000 14 C 3.438168 1.489203 2.197978 0.000000 15 H 3.770361 2.146148 3.054147 1.082233 0.000000 16 H 4.248271 2.154207 2.448799 1.082259 1.762398 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): 4.5662687 3.9522056 2.4313936 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3384384360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657552738 A.U. after 11 cycles Convg = 0.1701D-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 -0.027658213 -0.000219483 0.005590714 2 1 -0.000571513 0.000292193 -0.000389296 3 1 -0.003594437 -0.000033683 0.000818687 4 6 0.000256448 0.000382876 -0.001474669 5 1 -0.000658272 -0.000416859 0.000248606 6 6 0.017614980 -0.000093005 -0.003791195 7 1 0.000682498 0.000106920 -0.000118591 8 1 0.000757226 -0.000018133 0.000005759 9 6 0.027658067 -0.000222342 -0.005590674 10 1 0.000571521 0.000292126 0.000389278 11 1 0.003594426 -0.000034038 -0.000818685 12 6 -0.000256433 0.000382829 0.001474680 13 1 0.000658225 -0.000416927 -0.000248604 14 6 -0.017614828 -0.000091389 0.003791161 15 1 -0.000682467 0.000106978 0.000118585 16 1 -0.000757227 -0.000018062 -0.000005756 ------------------------------------------------------------------- Cartesian Forces: Max 0.027658213 RMS 0.006889665 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51378 # 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 -1.192259 1.197035 0.295105 2 1 0 -0.783543 1.269600 1.281759 3 1 0 -1.465916 2.127490 -0.166738 4 6 0 -1.410784 0.031380 -0.286591 5 1 0 -1.843803 -0.001901 -1.270860 6 6 0 -0.787335 -1.227947 0.223098 7 1 0 -0.821655 -1.283817 1.303672 8 1 0 -1.255148 -2.114738 -0.185429 9 6 0 1.192378 1.196919 -0.295104 10 1 0 0.783668 1.269527 -1.281758 11 1 0 1.466127 2.127347 0.166740 12 6 0 1.410786 0.031243 0.286591 13 1 0 1.843802 -0.002082 1.270860 14 6 0 0.787214 -1.228023 -0.223099 15 1 0 0.821528 -1.283895 -1.303673 16 1 0 1.254941 -2.114860 0.185426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070421 0.000000 3 H 1.074213 1.816522 0.000000 4 C 1.320937 2.094359 2.100257 0.000000 5 H 2.077066 3.042488 2.428207 1.075825 0.000000 6 C 2.459610 2.712659 3.445490 1.494783 2.202550 7 H 2.703549 2.553795 3.770171 2.146101 3.052263 8 H 3.347044 3.718709 4.247501 2.154131 2.447194 9 C 2.456592 2.529040 2.819391 2.852193 3.407002 10 H 2.529040 3.004625 2.653300 2.709056 2.918947 11 H 2.819393 2.653302 2.950947 3.588203 4.189991 12 C 2.852190 2.709053 3.588200 2.879200 3.608199 13 H 3.407000 2.918944 4.189988 3.608199 4.478702 14 C 3.172972 3.312098 4.042182 2.534032 3.086005 15 H 3.573015 3.972536 4.261756 2.783454 2.957798 16 H 4.119401 4.100235 5.052189 3.454741 4.023379 6 7 8 9 10 6 C 0.000000 7 H 1.082561 0.000000 8 H 1.082655 1.759479 0.000000 9 C 3.172976 3.573019 4.119404 0.000000 10 H 3.312102 3.972540 4.100238 1.070421 0.000000 11 H 4.042185 4.261760 5.052192 1.074213 1.816522 12 C 2.534034 2.783456 3.454742 1.320937 2.094360 13 H 3.086006 2.957800 4.023380 2.077066 3.042488 14 C 1.636550 2.218694 2.226864 2.459611 2.712660 15 H 2.218693 3.081930 2.500670 2.703549 2.553796 16 H 2.226864 2.500671 2.537337 3.347044 3.718709 11 12 13 14 15 11 H 0.000000 12 C 2.100257 0.000000 13 H 2.428206 1.075825 0.000000 14 C 3.445490 1.494783 2.202550 0.000000 15 H 3.770171 2.146101 3.052263 1.082561 0.000000 16 H 4.247501 2.154130 2.447193 1.082655 1.759479 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): 4.5668996 3.9148345 2.4175045 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1164327550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661885132 A.U. after 11 cycles Convg = 0.1846D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024996355 -0.000394228 0.004674413 2 1 -0.000798545 0.000378511 -0.000217811 3 1 -0.003540678 -0.000258967 0.000843214 4 6 -0.000409682 -0.000074266 -0.001144097 5 1 -0.000618373 -0.000458361 0.000263048 6 6 0.012010709 0.000674742 -0.002465777 7 1 0.000528644 0.000165559 0.000019777 8 1 0.000521675 -0.000031990 0.000039544 9 6 0.024996178 -0.000396796 -0.004674431 10 1 0.000798593 0.000378420 0.000217838 11 1 0.003540642 -0.000259315 -0.000843211 12 6 0.000409663 -0.000074376 0.001144117 13 1 0.000618329 -0.000458424 -0.000263046 14 6 -0.012010524 0.000675843 0.002465722 15 1 -0.000528614 0.000165602 -0.000019767 16 1 -0.000521663 -0.000031954 -0.000039535 ------------------------------------------------------------------- Cartesian Forces: Max 0.024996355 RMS 0.005825517 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82770 # 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 -1.219840 1.196766 0.300080 2 1 0 -0.794730 1.273837 1.279403 3 1 0 -1.514434 2.123696 -0.156449 4 6 0 -1.411691 0.031015 -0.287768 5 1 0 -1.852758 -0.007935 -1.268271 6 6 0 -0.776374 -1.227164 0.221219 7 1 0 -0.815305 -1.280925 1.302019 8 1 0 -1.248288 -2.113812 -0.183807 9 6 0 1.219959 1.196648 -0.300079 10 1 0 0.794857 1.273762 -1.279402 11 1 0 1.514644 2.123548 0.156451 12 6 0 1.411693 0.030877 0.287768 13 1 0 1.852756 -0.008117 1.268271 14 6 0 0.776253 -1.227239 -0.221220 15 1 0 0.815178 -1.281003 -1.302020 16 1 0 1.248081 -2.113934 0.183804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070388 0.000000 3 H 1.074432 1.817115 0.000000 4 C 1.319601 2.093149 2.099313 0.000000 5 H 2.076443 3.041875 2.427851 1.075846 0.000000 6 C 2.465424 2.715713 3.451902 1.498569 2.205380 7 H 2.703051 2.554945 3.769265 2.145760 3.050116 8 H 3.345876 3.717911 4.245946 2.153553 2.444620 9 C 2.512530 2.561190 2.890839 2.878268 3.439477 10 H 2.561190 3.012353 2.704854 2.719671 2.941553 11 H 2.890841 2.704855 3.045197 3.624840 4.232310 12 C 2.878266 2.719668 3.624836 2.881447 3.616546 13 H 3.439475 2.941550 4.232307 3.616546 4.490533 14 C 3.183071 3.312890 4.059582 2.524822 3.081350 15 H 3.584322 3.972752 4.281519 2.776517 2.956303 16 H 4.130967 4.104924 5.069987 3.449285 4.019820 6 7 8 9 10 6 C 0.000000 7 H 1.082837 0.000000 8 H 1.083002 1.757513 0.000000 9 C 3.183074 3.584325 4.130969 0.000000 10 H 3.312893 3.972755 4.104927 1.070388 0.000000 11 H 4.059585 4.281522 5.069989 1.074432 1.817115 12 C 2.524824 2.776518 3.449286 1.319601 2.093149 13 H 3.081351 2.956304 4.019821 2.076443 3.041875 14 C 1.614436 2.203678 2.210470 2.465425 2.715714 15 H 2.203678 3.072377 2.490355 2.703051 2.554946 16 H 2.210470 2.490355 2.523290 3.345876 3.717912 11 12 13 14 15 11 H 0.000000 12 C 2.099313 0.000000 13 H 2.427851 1.075846 0.000000 14 C 3.451903 1.498569 2.205380 0.000000 15 H 3.769265 2.145760 3.050116 1.082837 0.000000 16 H 4.245946 2.153553 2.444620 1.083002 1.757513 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): 4.5700759 3.8666023 2.4003307 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7973619232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665626790 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 -0.022335700 -0.000474751 0.003708788 2 1 -0.000940683 0.000406834 -0.000050179 3 1 -0.003287375 -0.000483390 0.000819788 4 6 -0.001265065 -0.000332608 -0.000807078 5 1 -0.000567037 -0.000451584 0.000245596 6 6 0.007517528 0.001135767 -0.001319766 7 1 0.000373340 0.000209658 0.000095587 8 1 0.000313270 -0.000008814 0.000097646 9 6 0.022335584 -0.000477054 -0.003708724 10 1 0.000940689 0.000406733 0.000050132 11 1 0.003287313 -0.000483714 -0.000819786 12 6 0.001265034 -0.000332781 0.000807084 13 1 0.000566986 -0.000451640 -0.000245595 14 6 -0.007517304 0.001136436 0.001319750 15 1 -0.000373303 0.000209688 -0.000095598 16 1 -0.000313277 -0.000008780 -0.000097645 ------------------------------------------------------------------- Cartesian Forces: Max 0.022335700 RMS 0.004951515 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 = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 3.14157 # 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 -1.247989 1.196165 0.304749 2 1 0 -0.809541 1.279031 1.277734 3 1 0 -1.565568 2.118338 -0.146306 4 6 0 -1.413851 0.030360 -0.288685 5 1 0 -1.862142 -0.014683 -1.265641 6 6 0 -0.768821 -1.225743 0.220355 7 1 0 -0.810213 -1.277005 1.301394 8 1 0 -1.243586 -2.112777 -0.181235 9 6 0 1.248107 1.196044 -0.304748 10 1 0 0.809668 1.278955 -1.277733 11 1 0 1.565778 2.118185 0.146308 12 6 0 1.413853 0.030222 0.288685 13 1 0 1.862139 -0.014866 1.265641 14 6 0 0.768700 -1.225817 -0.220357 15 1 0 0.810087 -1.277082 -1.301395 16 1 0 1.243378 -2.112899 0.181233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070422 0.000000 3 H 1.074575 1.817664 0.000000 4 C 1.318626 2.092376 2.098319 0.000000 5 H 2.075924 3.041450 2.427065 1.075843 0.000000 6 C 2.470295 2.719117 3.457184 1.500992 2.206853 7 H 2.702132 2.556146 3.767593 2.145211 3.047898 8 H 3.344443 3.717708 4.243493 2.152573 2.441423 9 C 2.569433 2.597124 2.965214 2.906045 3.473157 10 H 2.597124 3.025269 2.761600 2.735186 2.968536 11 H 2.965216 2.761602 3.144987 3.664208 4.277073 12 C 2.906043 2.735183 3.664204 2.886046 3.626305 13 H 3.473155 2.968534 4.277070 3.626304 4.503072 14 C 3.195116 3.318039 4.078929 2.519161 3.079089 15 H 3.596154 3.976031 4.301958 2.771441 2.955628 16 H 4.143919 4.113634 5.089285 3.446048 4.017488 6 7 8 9 10 6 C 0.000000 7 H 1.083044 0.000000 8 H 1.083286 1.756279 0.000000 9 C 3.195118 3.596157 4.143922 0.000000 10 H 3.318042 3.976033 4.113636 1.070422 0.000000 11 H 4.078931 4.301961 5.089288 1.074575 1.817665 12 C 2.519162 2.771442 3.446048 1.318626 2.092377 13 H 3.079090 2.955629 4.017488 2.075924 3.041450 14 C 1.599436 2.193470 2.199437 2.470296 2.719118 15 H 2.193470 3.065923 2.484092 2.702133 2.556147 16 H 2.199437 2.484093 2.513240 3.344443 3.717708 11 12 13 14 15 11 H 0.000000 12 C 2.098319 0.000000 13 H 2.427064 1.075843 0.000000 14 C 3.457184 1.500992 2.206853 0.000000 15 H 3.767593 2.145211 3.047898 1.083045 0.000000 16 H 4.243492 2.152573 2.441423 1.083286 1.756279 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): 4.5757986 3.8092781 2.3803086 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3881399135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668876996 A.U. after 10 cycles Convg = 0.9535D-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 -0.019819484 -0.000484367 0.002819418 2 1 -0.001008023 0.000381027 0.000090128 3 1 -0.002925152 -0.000631734 0.000744682 4 6 -0.002091131 -0.000473133 -0.000498151 5 1 -0.000519181 -0.000414657 0.000201450 6 6 0.004520404 0.001373055 -0.000502156 7 1 0.000252456 0.000233725 0.000133730 8 1 0.000175927 0.000017243 0.000157422 9 6 0.019819293 -0.000486378 -0.002819500 10 1 0.001008109 0.000380914 -0.000090051 11 1 0.002925075 -0.000632022 -0.000744679 12 6 0.002091091 -0.000473400 0.000498175 13 1 0.000519147 -0.000414712 -0.000201446 14 6 -0.004520201 0.001373455 0.000502104 15 1 -0.000252427 0.000233742 -0.000133713 16 1 -0.000175903 0.000017242 -0.000157414 ------------------------------------------------------------------- Cartesian Forces: Max 0.019819484 RMS 0.004280591 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 3.45554 # 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 -1.276347 1.195271 0.308980 2 1 0 -0.827445 1.284682 1.276699 3 1 0 -1.617192 2.111696 -0.136843 4 6 0 -1.417428 0.029498 -0.289317 5 1 0 -1.871819 -0.021863 -1.263135 6 6 0 -0.763660 -1.223799 0.220320 7 1 0 -0.806107 -1.272162 1.301651 8 1 0 -1.240440 -2.111680 -0.177627 9 6 0 1.276465 1.195147 -0.308979 10 1 0 0.827572 1.284603 -1.276698 11 1 0 1.617401 2.111538 0.136845 12 6 0 1.417431 0.029359 0.289317 13 1 0 1.871816 -0.022048 1.263135 14 6 0 0.763539 -1.223873 -0.220321 15 1 0 0.805982 -1.272238 -1.301652 16 1 0 1.240233 -2.111801 0.177625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070508 0.000000 3 H 1.074601 1.818174 0.000000 4 C 1.317911 2.091883 2.097308 0.000000 5 H 2.075463 3.041140 2.425993 1.075839 0.000000 6 C 2.474391 2.722587 3.461446 1.502630 2.207556 7 H 2.700878 2.557054 3.765317 2.144576 3.045835 8 H 3.342754 3.717648 4.240343 2.151382 2.438093 9 C 2.626541 2.636063 3.040221 2.935334 3.507594 10 H 2.636063 3.042847 2.821387 2.755039 2.998958 11 H 3.040222 2.821388 3.246151 3.704955 4.322730 12 C 2.935332 2.755036 3.704952 2.893310 3.637567 13 H 3.507592 2.998955 4.322728 3.637567 4.516286 14 C 3.208357 3.326432 4.098886 2.516410 3.078538 15 H 3.608161 3.981685 4.321986 2.768193 2.955594 16 H 4.157782 4.125451 5.108981 3.444758 4.016029 6 7 8 9 10 6 C 0.000000 7 H 1.083244 0.000000 8 H 1.083519 1.755477 0.000000 9 C 3.208359 3.608164 4.157784 0.000000 10 H 3.326434 3.981688 4.125454 1.070508 0.000000 11 H 4.098889 4.321989 5.108984 1.074601 1.818173 12 C 2.516411 2.768194 3.444759 1.317911 2.091883 13 H 3.078539 2.955595 4.016030 2.075463 3.041140 14 C 1.589498 2.186898 2.192249 2.474391 2.722588 15 H 2.186897 3.062028 2.481115 2.700879 2.557054 16 H 2.192249 2.481116 2.505981 3.342753 3.717648 11 12 13 14 15 11 H 0.000000 12 C 2.097308 0.000000 13 H 2.425993 1.075839 0.000000 14 C 3.461446 1.502630 2.207556 0.000000 15 H 3.765317 2.144576 3.045835 1.083244 0.000000 16 H 4.240343 2.151381 2.438093 1.083519 1.755477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5838381 3.7457149 2.3582168 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9113633816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671725468 A.U. after 10 cycles Convg = 0.8816D-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 -0.017522487 -0.000479814 0.002069310 2 1 -0.001009123 0.000327717 0.000200908 3 1 -0.002538348 -0.000679366 0.000631576 4 6 -0.002709296 -0.000571775 -0.000251287 5 1 -0.000473918 -0.000368612 0.000151834 6 6 0.002714091 0.001496478 0.000042750 7 1 0.000195689 0.000242502 0.000120939 8 1 0.000110851 0.000033991 0.000203627 9 6 0.017522480 -0.000481637 -0.002069129 10 1 0.001009051 0.000327616 -0.000201061 11 1 0.002538266 -0.000679614 -0.000631574 12 6 0.002709255 -0.000572059 0.000251273 13 1 0.000473864 -0.000368653 -0.000151835 14 6 -0.002713852 0.001496689 -0.000042730 15 1 -0.000195650 0.000242519 -0.000120967 16 1 -0.000110872 0.000034019 -0.000203635 ------------------------------------------------------------------- Cartesian Forces: Max 0.017522487 RMS 0.003752264 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 3.76967 # 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 -1.304724 1.194138 0.312720 2 1 0 -0.847793 1.290392 1.276228 3 1 0 -1.668140 2.104118 -0.128314 4 6 0 -1.422365 0.028439 -0.289683 5 1 0 -1.881750 -0.029357 -1.260812 6 6 0 -0.760068 -1.221387 0.220944 7 1 0 -0.802239 -1.266502 1.302509 8 1 0 -1.238038 -2.110599 -0.173006 9 6 0 1.304842 1.194011 -0.312719 10 1 0 0.847920 1.290312 -1.276227 11 1 0 1.668348 2.103955 0.128316 12 6 0 1.422367 0.028300 0.289683 13 1 0 1.881746 -0.029542 1.260812 14 6 0 0.759948 -1.221461 -0.220946 15 1 0 0.802114 -1.266578 -1.302511 16 1 0 1.237831 -2.110720 0.173004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070700 0.000000 3 H 1.074545 1.818752 0.000000 4 C 1.317415 2.091587 2.096399 0.000000 5 H 2.075067 3.040950 2.424850 1.075856 0.000000 6 C 2.477868 2.725868 3.464904 1.503810 2.207874 7 H 2.699430 2.557435 3.762728 2.143947 3.044091 8 H 3.340907 3.717434 4.236842 2.150134 2.435006 9 C 2.683469 2.677290 3.114630 2.965930 3.542580 10 H 2.677290 3.064388 2.882801 2.778450 3.031973 11 H 3.114631 2.882803 3.346343 3.746331 4.368511 12 C 2.965929 2.778449 3.746328 2.903131 3.650281 13 H 3.542578 3.031972 4.368509 3.650281 4.530176 14 C 3.222232 3.337030 4.118697 2.515843 3.079123 15 H 3.619787 3.988758 4.340793 2.766079 2.955602 16 H 4.172072 4.139383 5.128383 3.444811 4.014932 6 7 8 9 10 6 C 0.000000 7 H 1.083326 0.000000 8 H 1.083674 1.754869 0.000000 9 C 3.222235 3.619789 4.172074 0.000000 10 H 3.337032 3.988760 4.139385 1.070700 0.000000 11 H 4.118699 4.340796 5.128385 1.074545 1.818752 12 C 2.515843 2.766080 3.444811 1.317415 2.091587 13 H 3.079124 2.955602 4.014933 2.075066 3.040950 14 C 1.582945 2.182515 2.187421 2.477869 2.725868 15 H 2.182515 3.059424 2.479994 2.699430 2.557435 16 H 2.187421 2.479994 2.499929 3.340907 3.717434 11 12 13 14 15 11 H 0.000000 12 C 2.096399 0.000000 13 H 2.424849 1.075856 0.000000 14 C 3.464905 1.503810 2.207874 0.000000 15 H 3.762728 2.143946 3.044091 1.083327 0.000000 16 H 4.236841 2.150134 2.435006 1.083674 1.754869 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): 4.5940067 3.6783838 2.3347590 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3907224982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674234244 A.U. after 10 cycles Convg = 0.8178D-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 -0.015443700 -0.000511364 0.001499634 2 1 -0.000988246 0.000270919 0.000240321 3 1 -0.002165852 -0.000655150 0.000504713 4 6 -0.003081445 -0.000622653 -0.000057173 5 1 -0.000424134 -0.000328591 0.000112871 6 6 0.001782431 0.001580836 0.000347385 7 1 0.000150495 0.000243231 0.000152325 8 1 0.000068554 0.000023844 0.000232517 9 6 0.015443364 -0.000512859 -0.001499976 10 1 0.000988474 0.000270795 -0.000240023 11 1 0.002165771 -0.000655366 -0.000504711 12 6 0.003081395 -0.000623039 0.000057230 13 1 0.000424132 -0.000328648 -0.000112862 14 6 -0.001782264 0.001580998 -0.000347468 15 1 -0.000150479 0.000243236 -0.000152279 16 1 -0.000068498 0.000023812 -0.000232502 ------------------------------------------------------------------- Cartesian Forces: Max 0.015443700 RMS 0.003314395 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08391 # 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 -1.333044 1.192771 0.315952 2 1 0 -0.870301 1.296028 1.276136 3 1 0 -1.717514 2.095884 -0.121028 4 6 0 -1.428469 0.027218 -0.289813 5 1 0 -1.891679 -0.037183 -1.258737 6 6 0 -0.757211 -1.218556 0.222129 7 1 0 -0.798559 -1.259999 1.304053 8 1 0 -1.236063 -2.109575 -0.167228 9 6 0 1.333161 1.192641 -0.315951 10 1 0 0.870431 1.295945 -1.276135 11 1 0 1.717721 2.095716 0.121030 12 6 0 1.428471 0.027078 0.289814 13 1 0 1.891674 -0.037370 1.258737 14 6 0 0.757091 -1.218629 -0.222130 15 1 0 0.798435 -1.260075 -1.304055 16 1 0 1.235856 -2.109695 0.167226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070862 0.000000 3 H 1.074422 1.819232 0.000000 4 C 1.317032 2.091322 2.095571 0.000000 5 H 2.074730 3.040764 2.423777 1.075882 0.000000 6 C 2.480904 2.728892 3.467773 1.504867 2.208081 7 H 2.697795 2.557186 3.759959 2.143391 3.042710 8 H 3.338916 3.716882 4.233180 2.148937 2.432289 9 C 2.740064 2.720419 3.187548 2.997582 3.577835 10 H 2.720420 3.089375 2.944764 2.804896 3.067048 11 H 3.187549 2.944763 3.443753 3.787610 4.413704 12 C 2.997580 2.804892 3.787608 2.915146 3.664087 13 H 3.577834 3.067045 4.413702 3.664087 4.544385 14 C 3.236209 3.349136 4.137619 2.516623 3.079992 15 H 3.630989 3.996965 4.357983 2.764943 2.955373 16 H 4.186604 4.155061 5.147076 3.445855 4.013745 6 7 8 9 10 6 C 0.000000 7 H 1.083507 0.000000 8 H 1.083888 1.754382 0.000000 9 C 3.236211 3.630991 4.186605 0.000000 10 H 3.349139 3.996968 4.155064 1.070861 0.000000 11 H 4.137621 4.357985 5.147077 1.074422 1.819231 12 C 2.516623 2.764944 3.445855 1.317032 2.091322 13 H 3.079992 2.955374 4.013745 2.074731 3.040763 14 C 1.578124 2.179678 2.183909 2.480904 2.728893 15 H 2.179677 3.058205 2.480565 2.697795 2.557187 16 H 2.183910 2.480566 2.494443 3.338915 3.716882 11 12 13 14 15 11 H 0.000000 12 C 2.095570 0.000000 13 H 2.423776 1.075882 0.000000 14 C 3.467774 1.504867 2.208081 0.000000 15 H 3.759959 2.143391 3.042710 1.083507 0.000000 16 H 4.233180 2.148937 2.432289 1.083888 1.754382 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): 4.6061385 3.6093481 2.3105940 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8478095722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676446795 A.U. after 10 cycles Convg = 0.7650D-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 -0.013593807 -0.000531974 0.001033858 2 1 -0.000914451 0.000218443 0.000296374 3 1 -0.001854341 -0.000578402 0.000377245 4 6 -0.003175109 -0.000720769 0.000069842 5 1 -0.000369494 -0.000290745 0.000079334 6 6 0.001124905 0.001615071 0.000589803 7 1 0.000179660 0.000242693 0.000101171 8 1 0.000087666 0.000046630 0.000260071 9 6 0.013594183 -0.000533526 -0.001033115 10 1 0.000914034 0.000218383 -0.000297011 11 1 0.001854280 -0.000578569 -0.000377235 12 6 0.003175050 -0.000721007 -0.000069945 13 1 0.000369401 -0.000290748 -0.000079343 14 6 -0.001124623 0.001615107 -0.000589699 15 1 -0.000179606 0.000242718 -0.000101254 16 1 -0.000087750 0.000046695 -0.000260096 ------------------------------------------------------------------- Cartesian Forces: Max 0.013594183 RMS 0.002931645 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39820 # 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 -1.361231 1.191229 0.318724 2 1 0 -0.894222 1.301396 1.276475 3 1 0 -1.765598 2.087205 -0.114780 4 6 0 -1.435461 0.025727 -0.289744 5 1 0 -1.901506 -0.045324 -1.256884 6 6 0 -0.755158 -1.215255 0.223866 7 1 0 -0.793959 -1.252698 1.305923 8 1 0 -1.233720 -2.108634 -0.160461 9 6 0 1.361349 1.191096 -0.318722 10 1 0 0.894346 1.301310 -1.276475 11 1 0 1.765805 2.087032 0.114782 12 6 0 1.435463 0.025587 0.289744 13 1 0 1.901501 -0.045511 1.256884 14 6 0 0.755039 -1.215328 -0.223867 15 1 0 0.793836 -1.252774 -1.305924 16 1 0 1.233513 -2.108754 0.160459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071225 0.000000 3 H 1.074342 1.819996 0.000000 4 C 1.316866 2.091247 2.095064 0.000000 5 H 2.074488 3.040755 2.422923 1.075922 0.000000 6 C 2.483443 2.731457 3.470146 1.505538 2.208047 7 H 2.696134 2.556231 3.757317 2.142906 3.041775 8 H 3.336911 3.715959 4.229663 2.147769 2.430088 9 C 2.796208 2.764855 3.259202 3.030028 3.613185 10 H 2.764852 3.117135 3.007070 2.833505 3.103321 11 H 3.259204 3.007075 3.538856 3.828932 4.458428 12 C 3.030026 2.833507 3.828930 2.928824 3.678648 13 H 3.613183 3.103322 4.458425 3.678647 4.558716 14 C 3.250311 3.362289 4.155988 2.518501 3.081114 15 H 3.641009 4.005260 4.373212 2.763504 2.953846 16 H 4.200909 4.171555 5.164930 3.447045 4.011851 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083907 1.753938 0.000000 9 C 3.250312 3.641010 4.200911 0.000000 10 H 3.362289 4.005260 4.171555 1.071227 0.000000 11 H 4.155990 4.373214 5.164932 1.074342 1.819998 12 C 2.518501 2.763504 3.447046 1.316866 2.091248 13 H 3.081114 2.953846 4.011851 2.074488 3.040756 14 C 1.575169 2.177395 2.181095 2.483443 2.731457 15 H 2.177395 3.056606 2.481042 2.696134 2.556230 16 H 2.181095 2.481041 2.488017 3.336911 3.715959 11 12 13 14 15 11 H 0.000000 12 C 2.095064 0.000000 13 H 2.422923 1.075922 0.000000 14 C 3.470146 1.505538 2.208047 0.000000 15 H 3.757317 2.142906 3.041774 1.083400 0.000000 16 H 4.229663 2.147769 2.430088 1.083907 1.753938 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): 4.6202121 3.5397061 2.2860789 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2948726458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678397036 A.U. after 10 cycles Convg = 0.7180D-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 -0.011909247 -0.000642563 0.000730402 2 1 -0.000906701 0.000180101 0.000217216 3 1 -0.001542522 -0.000524732 0.000275589 4 6 -0.003156842 -0.000632783 0.000214018 5 1 -0.000313423 -0.000267305 0.000055998 6 6 0.001132366 0.001653544 0.000622184 7 1 0.000111205 0.000241344 0.000225967 8 1 0.000009352 -0.000006705 0.000269286 9 6 0.011908089 -0.000643351 -0.000732039 10 1 0.000907682 0.000179917 -0.000215815 11 1 0.001542431 -0.000524926 -0.000275614 12 6 0.003156806 -0.000633357 -0.000213758 13 1 0.000313529 -0.000267421 -0.000055975 14 6 -0.001132325 0.001653726 -0.000622411 15 1 -0.000111225 0.000241332 -0.000225811 16 1 -0.000009175 -0.000006822 -0.000269238 ------------------------------------------------------------------- Cartesian Forces: Max 0.011909247 RMS 0.002594711 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71251 # 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 -1.389322 1.189388 0.320933 2 1 0 -0.920371 1.306879 1.276775 3 1 0 -1.811028 2.078078 -0.110442 4 6 0 -1.443109 0.024196 -0.289474 5 1 0 -1.910697 -0.053953 -1.255371 6 6 0 -0.752437 -1.211640 0.226089 7 1 0 -0.789760 -1.244263 1.308832 8 1 0 -1.232260 -2.107703 -0.151891 9 6 0 1.389439 1.189253 -0.320932 10 1 0 0.920509 1.306791 -1.276774 11 1 0 1.811231 2.077900 0.110445 12 6 0 1.443111 0.024055 0.289474 13 1 0 1.910691 -0.054142 1.255372 14 6 0 0.752318 -1.211713 -0.226090 15 1 0 0.789636 -1.244338 -1.308833 16 1 0 1.232055 -2.107823 0.151888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071146 0.000000 3 H 1.074099 1.819997 0.000000 4 C 1.316496 2.090853 2.094241 0.000000 5 H 2.074238 3.040457 2.422055 1.075967 0.000000 6 C 2.485871 2.734060 3.472191 1.506694 2.208287 7 H 2.694082 2.554685 3.754367 2.142530 3.041131 8 H 3.334522 3.714530 4.225807 2.146714 2.428134 9 C 2.851930 2.811001 3.328259 3.062952 3.648238 10 H 2.811009 3.147928 3.068633 2.864700 3.141308 11 H 3.328258 3.068623 3.628988 3.868897 4.501445 12 C 3.062951 2.864690 3.868897 2.943713 3.693327 13 H 3.648237 3.141298 4.501444 3.693327 4.572400 14 C 3.263610 3.376360 4.172151 2.520197 3.080825 15 H 3.650619 4.014748 4.386119 2.762865 2.951555 16 H 4.215661 4.190287 5.181789 3.449176 4.009446 6 7 8 9 10 6 C 0.000000 7 H 1.083877 0.000000 8 H 1.084447 1.753581 0.000000 9 C 3.263611 3.650622 4.215661 0.000000 10 H 3.376366 4.014755 4.190292 1.071141 0.000000 11 H 4.172151 4.386120 5.181788 1.074099 1.819992 12 C 2.520197 2.762867 3.449175 1.316496 2.090851 13 H 3.080825 2.951556 4.009444 2.074240 3.040454 14 C 1.571228 2.176017 2.178728 2.485872 2.734061 15 H 2.176016 3.057231 2.484347 2.694082 2.554686 16 H 2.178729 2.484349 2.482969 3.334522 3.714529 11 12 13 14 15 11 H 0.000000 12 C 2.094240 0.000000 13 H 2.422055 1.075967 0.000000 14 C 3.472191 1.506694 2.208287 0.000000 15 H 3.754367 2.142530 3.041131 1.083877 0.000000 16 H 4.225806 2.146713 2.428133 1.084448 1.753581 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): 4.6361588 3.4712990 2.2619147 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7565396071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680114371 A.U. after 10 cycles Convg = 0.6926D-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 -0.010504360 -0.000524911 0.000362885 2 1 -0.000698682 0.000137844 0.000423764 3 1 -0.001401404 -0.000371776 0.000157293 4 6 -0.002802404 -0.000966190 0.000192033 5 1 -0.000243637 -0.000221239 0.000031879 6 6 0.000119164 0.001531170 0.000960360 7 1 0.000289637 0.000244230 -0.000029368 8 1 0.000215953 0.000171575 0.000325923 9 6 0.010506652 -0.000527014 -0.000359128 10 1 0.000696499 0.000137982 -0.000426954 11 1 0.001401452 -0.000371782 -0.000157205 12 6 0.002802258 -0.000965895 -0.000192652 13 1 0.000243328 -0.000221051 -0.000031916 14 6 -0.000118663 0.001530943 -0.000959970 15 1 -0.000289517 0.000244295 0.000029073 16 1 -0.000216276 0.000171818 -0.000326017 ------------------------------------------------------------------- Cartesian Forces: Max 0.010506652 RMS 0.002292430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.02678 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417090 1.187622 0.322986 2 1 0 -0.945801 1.311459 1.278120 3 1 0 -1.857771 2.068811 -0.105649 4 6 0 -1.451041 0.021974 -0.289060 5 1 0 -1.919500 -0.062651 -1.254010 6 6 0 -0.752420 -1.207353 0.229140 7 1 0 -0.782471 -1.235262 1.311321 8 1 0 -1.228008 -2.106921 -0.143223 9 6 0 1.417208 1.187483 -0.322983 10 1 0 0.945908 1.311367 -1.278120 11 1 0 1.857978 2.068629 0.105648 12 6 0 1.451043 0.021832 0.289059 13 1 0 1.919493 -0.062838 1.254009 14 6 0 0.752302 -1.207426 -0.229141 15 1 0 0.782352 -1.235337 -1.311323 16 1 0 1.227798 -2.107041 0.143222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072255 0.000000 3 H 1.074440 1.822111 0.000000 4 C 1.316999 2.091433 2.094901 0.000000 5 H 2.074250 3.041044 2.421915 1.075985 0.000000 6 C 2.487267 2.735355 3.473777 1.505936 2.207294 7 H 2.692566 2.552168 3.752461 2.142159 3.041179 8 H 3.332734 3.712839 4.223120 2.145508 2.427148 9 C 2.906978 2.857046 3.398449 3.096193 3.682834 10 H 2.857029 3.180082 3.131936 2.895883 3.177903 11 H 3.398453 3.131960 3.721751 3.910779 4.545367 12 C 3.096192 2.895900 3.910775 2.959106 3.707932 13 H 3.682830 3.177921 4.545362 3.707931 4.585632 14 C 3.278316 3.391190 4.190639 2.523833 3.082108 15 H 3.657764 4.022175 4.397873 2.759328 2.945926 16 H 4.228776 4.206978 5.198115 3.449021 4.004656 6 7 8 9 10 6 C 0.000000 7 H 1.082958 0.000000 8 H 1.083541 1.753280 0.000000 9 C 3.278317 3.657763 4.228779 0.000000 10 H 3.391179 4.022165 4.206969 1.072267 0.000000 11 H 4.190643 4.397875 5.198121 1.074440 1.822123 12 C 2.523834 2.759327 3.449024 1.316998 2.091437 13 H 3.082108 2.945924 4.004659 2.074246 3.041050 14 C 1.572962 2.174701 2.176717 2.487267 2.735353 15 H 2.174703 3.054002 2.483074 2.692566 2.552167 16 H 2.176714 2.483069 2.472455 3.332733 3.712841 11 12 13 14 15 11 H 0.000000 12 C 2.094902 0.000000 13 H 2.421914 1.075985 0.000000 14 C 3.473779 1.505937 2.207295 0.000000 15 H 3.752462 2.142158 3.041179 1.082959 0.000000 16 H 4.223122 2.145508 2.427149 1.083539 1.753280 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): 4.6536905 3.4023349 2.2373675 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1965483127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681616444 A.U. after 10 cycles Convg = 0.5396D-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 -0.009093306 -0.000998019 0.000353996 2 1 -0.001017126 0.000136772 -0.000147843 3 1 -0.000876943 -0.000558908 0.000171918 4 6 -0.002971262 0.000023315 0.000551662 5 1 -0.000226589 -0.000242977 0.000010109 6 6 0.002432891 0.001669888 0.000384536 7 1 -0.000119669 0.000238213 0.000584115 8 1 -0.000374098 -0.000267515 0.000244046 9 6 0.009087637 -0.000996191 -0.000362920 10 1 0.001022314 0.000136150 0.000155350 11 1 0.000876586 -0.000559385 -0.000172184 12 6 0.002971472 0.000021469 -0.000550055 13 1 0.000227197 -0.000243548 -0.000010040 14 6 -0.002433391 0.001670636 -0.000385293 15 1 0.000119519 0.000238116 -0.000583544 16 1 0.000374767 -0.000268016 -0.000243855 ------------------------------------------------------------------- Cartesian Forces: Max 0.009093306 RMS 0.002089028 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 -1.417091 1.187280 0.322812 2 1 0 -0.947981 1.311686 1.277845 3 1 0 -1.855305 2.068319 -0.106766 4 6 0 -1.451209 0.022405 -0.288906 5 1 0 -1.919084 -0.062645 -1.254134 6 6 0 -0.750538 -1.207456 0.228824 7 1 0 -0.784275 -1.235006 1.312152 8 1 0 -1.230509 -2.106789 -0.142229 9 6 0 1.417207 1.187142 -0.322812 10 1 0 0.948119 1.311594 -1.277841 11 1 0 1.855507 2.068137 0.106768 12 6 0 1.451211 0.022263 0.288906 13 1 0 1.919078 -0.062835 1.254134 14 6 0 0.750420 -1.207529 -0.228826 15 1 0 0.784154 -1.235081 -1.312153 16 1 0 1.230303 -2.106909 0.142226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071274 0.000000 3 H 1.073685 1.820131 0.000000 4 C 1.316167 2.090500 2.093378 0.000000 5 H 2.073901 3.040188 2.421059 1.076014 0.000000 6 C 2.487546 2.735965 3.473303 1.507164 2.207998 7 H 2.691973 2.552179 3.751318 2.142258 3.041060 8 H 3.331961 3.712465 4.221747 2.145621 2.426725 9 C 2.906901 2.858622 3.395950 3.096057 3.682412 10 H 2.858629 3.182251 3.131012 2.897719 3.179614 11 H 3.395951 3.131004 3.716951 3.908446 4.543107 12 C 3.096057 2.897711 3.908445 2.959376 3.707703 13 H 3.682414 3.179606 4.543108 3.707704 4.585073 14 C 3.276815 3.391322 4.187587 2.522601 3.080303 15 H 3.658746 4.024227 4.396835 2.761368 2.947111 16 H 4.230010 4.209672 5.197644 3.451139 4.005930 6 7 8 9 10 6 C 0.000000 7 H 1.084203 0.000000 8 H 1.084827 1.753383 0.000000 9 C 3.276816 3.658747 4.230010 0.000000 10 H 3.391326 4.024230 4.209676 1.071267 0.000000 11 H 4.187587 4.396835 5.197644 1.073684 1.820124 12 C 2.522602 2.761369 3.451138 1.316168 2.090496 13 H 3.080304 2.947112 4.005930 2.073903 3.040183 14 C 1.569178 2.175007 2.177210 2.487547 2.735965 15 H 2.175007 3.057278 2.487461 2.691973 2.552179 16 H 2.177211 2.487462 2.477198 3.331961 3.712463 11 12 13 14 15 11 H 0.000000 12 C 2.093378 0.000000 13 H 2.421060 1.076014 0.000000 14 C 3.473303 1.507164 2.207998 0.000000 15 H 3.751318 2.142258 3.041060 1.084203 0.000000 16 H 4.221747 2.145620 2.426724 1.084828 1.753383 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): 4.6546583 3.4036227 2.2380631 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2307941667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681622849 A.U. after 9 cycles Convg = 0.5281D-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 -0.009250004 -0.000495181 0.000333731 2 1 -0.000546700 0.000124545 0.000477422 3 1 -0.001279604 -0.000102290 -0.000013125 4 6 -0.002447340 -0.001151213 0.000059103 5 1 -0.000189862 -0.000193788 0.000011909 6 6 -0.000063814 0.001255133 0.001257611 7 1 0.000321735 0.000261728 -0.000198054 8 1 0.000338586 0.000301718 0.000361604 9 6 0.009253181 -0.000497791 -0.000328341 10 1 0.000543644 0.000124999 -0.000482325 11 1 0.001279675 -0.000102265 0.000013344 12 6 0.002447179 -0.001150587 -0.000059695 13 1 0.000189526 -0.000193574 -0.000012038 14 6 0.000064323 0.001254785 -0.001257214 15 1 -0.000321674 0.000261798 0.000197794 16 1 -0.000338851 0.000301985 -0.000361727 ------------------------------------------------------------------- Cartesian Forces: Max 0.009253181 RMS 0.002033449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000125945 Magnitude of corrector gradient = 0.0142048140 Magnitude of analytic gradient = 0.0140881513 Magnitude of difference = 0.0030595848 Angle between gradients (degrees)= 12.4072 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 -1.417074 1.187474 0.322912 2 1 0 -0.946908 1.311439 1.278554 3 1 0 -1.856357 2.068555 -0.106392 4 6 0 -1.451053 0.022021 -0.288910 5 1 0 -1.918795 -0.062515 -1.254203 6 6 0 -0.751586 -1.207275 0.229100 7 1 0 -0.782763 -1.235082 1.311678 8 1 0 -1.228569 -2.106730 -0.142637 9 6 0 1.417191 1.187336 -0.322911 10 1 0 0.947025 1.311348 -1.278552 11 1 0 1.856563 2.068374 0.106393 12 6 0 1.451056 0.021879 0.288909 13 1 0 1.918789 -0.062703 1.254203 14 6 0 0.751467 -1.207348 -0.229101 15 1 0 0.782643 -1.235157 -1.311679 16 1 0 1.228362 -2.106850 0.142636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072228 0.000000 3 H 1.074046 1.821647 0.000000 4 C 1.316724 2.091340 2.094250 0.000000 5 H 2.074004 3.040917 2.421329 1.075975 0.000000 6 C 2.487268 2.735585 3.473347 1.506240 2.207497 7 H 2.692357 2.552021 3.752006 2.142149 3.041254 8 H 3.332275 3.712546 4.222374 2.145339 2.427098 9 C 2.906914 2.858156 3.396991 3.096117 3.682152 10 H 2.858146 3.182102 3.131497 2.896988 3.178211 11 H 3.396993 3.131511 3.719012 3.909494 4.543703 12 C 3.096116 2.896997 3.909492 2.959073 3.707319 13 H 3.682150 3.178220 4.543700 3.707319 4.584666 14 C 3.277570 3.391429 4.188956 2.523098 3.080873 15 H 3.657839 4.023159 4.396766 2.759702 2.945532 16 H 4.228878 4.207946 5.197261 3.449289 4.004381 6 7 8 9 10 6 C 0.000000 7 H 1.083384 0.000000 8 H 1.083846 1.753153 0.000000 9 C 3.277571 3.657839 4.228880 0.000000 10 H 3.391424 4.023154 4.207942 1.072234 0.000000 11 H 4.188958 4.396768 5.197264 1.074046 1.821653 12 C 2.523099 2.759702 3.449290 1.316723 2.091342 13 H 3.080874 2.945532 4.004382 2.074002 3.040920 14 C 1.571342 2.174542 2.176444 2.487268 2.735585 15 H 2.174543 3.054914 2.484205 2.692357 2.552021 16 H 2.176443 2.484203 2.473437 3.332275 3.712548 11 12 13 14 15 11 H 0.000000 12 C 2.094251 0.000000 13 H 2.421328 1.075974 0.000000 14 C 3.473348 1.506240 2.207497 0.000000 15 H 3.752006 2.142148 3.041254 1.083384 0.000000 16 H 4.222374 2.145339 2.427099 1.083846 1.753153 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): 4.6543915 3.4031828 2.2379210 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2197242081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681623052 A.U. after 9 cycles Convg = 0.3688D-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 -0.009020548 -0.000902612 0.000583129 2 1 -0.000945814 0.000118760 -0.000145822 3 1 -0.001066549 -0.000318729 0.000092823 4 6 -0.002755611 -0.000279343 0.000367570 5 1 -0.000226699 -0.000251553 -0.000003139 6 6 0.001484993 0.001532983 0.000768753 7 1 0.000023895 0.000257466 0.000323573 8 1 -0.000181436 -0.000156280 0.000253733 9 6 0.009017560 -0.000902254 -0.000587351 10 1 0.000948439 0.000118338 0.000149462 11 1 0.001066431 -0.000318935 -0.000092929 12 6 0.002755712 -0.000280312 -0.000366956 13 1 0.000227007 -0.000251840 0.000003175 14 6 -0.001485104 0.001533296 -0.000768930 15 1 -0.000023937 0.000257436 -0.000323412 16 1 0.000181661 -0.000156421 -0.000253681 ------------------------------------------------------------------- Cartesian Forces: Max 0.009020548 RMS 0.002021167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055497 Magnitude of corrector gradient = 0.0139408342 Magnitude of analytic gradient = 0.0140030554 Magnitude of difference = 0.0019966345 Angle between gradients (degrees)= 8.1908 Pt 17 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: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31333 NET REACTION COORDINATE UP TO THIS POINT = 5.34011 # OF POINTS ALONG THE PATH = 17 # 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 -1.444827 1.185113 0.324208 2 1 0 -0.977602 1.317056 1.278808 3 1 0 -1.896819 2.058977 -0.105505 4 6 0 -1.459139 0.020599 -0.288355 5 1 0 -1.926503 -0.071880 -1.253351 6 6 0 -0.746868 -1.203330 0.231967 7 1 0 -0.778285 -1.224618 1.316078 8 1 0 -1.229631 -2.105808 -0.130479 9 6 0 1.444943 1.184973 -0.324208 10 1 0 0.977757 1.316962 -1.278804 11 1 0 1.897018 2.058790 0.105509 12 6 0 1.459140 0.020456 0.288356 13 1 0 1.926495 -0.072072 1.253353 14 6 0 0.746750 -1.203402 -0.231969 15 1 0 0.778163 -1.224691 -1.316079 16 1 0 1.229427 -2.105929 0.130476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070967 0.000000 3 H 1.073586 1.819816 0.000000 4 C 1.315876 2.090137 2.092840 0.000000 5 H 2.073821 3.039964 2.420533 1.076197 0.000000 6 C 2.490043 2.738879 3.475474 1.508664 2.208595 7 H 2.689775 2.549749 3.748868 2.142040 3.041246 8 H 3.329146 3.710203 4.217962 2.144577 2.425559 9 C 2.961623 2.907891 3.461082 3.129016 3.716131 10 H 2.907910 3.219442 3.192241 2.932577 3.219356 11 H 3.461079 3.192216 3.799701 3.946282 4.583183 12 C 3.129015 2.932554 3.946284 2.974718 3.721286 13 H 3.716132 3.219333 4.583186 3.721286 4.596647 14 C 3.288974 3.407131 4.200901 2.523352 3.077312 15 H 3.665976 4.034430 4.404940 2.759074 2.940770 16 H 4.245011 4.231603 5.213016 3.453393 4.001528 6 7 8 9 10 6 C 0.000000 7 H 1.084775 0.000000 8 H 1.085769 1.752923 0.000000 9 C 3.288975 3.665980 4.245011 0.000000 10 H 3.407144 4.034442 4.231615 1.070952 0.000000 11 H 4.200899 4.404940 5.213013 1.073586 1.819801 12 C 2.523352 2.759074 3.453392 1.315878 2.090131 13 H 3.077311 2.940770 4.001525 2.073826 3.039957 14 C 1.564011 2.173161 2.175021 2.490043 2.738880 15 H 2.173160 3.057904 2.492639 2.689774 2.549750 16 H 2.175023 2.492642 2.472865 3.329147 3.710200 11 12 13 14 15 11 H 0.000000 12 C 2.092839 0.000000 13 H 2.420535 1.076197 0.000000 14 C 3.475472 1.508664 2.208594 0.000000 15 H 3.748866 2.142040 3.041246 1.084774 0.000000 16 H 4.217960 2.144576 2.425558 1.085770 1.752923 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): 4.6730583 3.3394338 2.2151066 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7314826967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682932244 A.U. after 10 cycles Convg = 0.6766D-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 -0.008277583 -0.000306289 -0.000111630 2 1 -0.000212628 0.000099577 0.000806823 3 1 -0.001244487 -0.000065784 -0.000050845 4 6 -0.001887192 -0.001548339 -0.000035455 5 1 -0.000035955 -0.000137629 0.000059789 6 6 -0.002162224 0.001040873 0.001802376 7 1 0.000564029 0.000271793 -0.000493082 8 1 0.000780628 0.000646402 0.000438519 9 6 0.008284280 -0.000310819 0.000123140 10 1 0.000206288 0.000100337 -0.000816566 11 1 0.001244849 -0.000065410 0.000051254 12 6 0.001886721 -0.001546523 0.000033403 13 1 0.000035314 -0.000136921 -0.000059838 14 6 0.002162953 0.001039961 -0.001801866 15 1 -0.000563921 0.000271894 0.000492686 16 1 -0.000781073 0.000646877 -0.000438707 ------------------------------------------------------------------- Cartesian Forces: Max 0.008284280 RMS 0.001912609 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 -1.444669 1.185364 0.324348 2 1 0 -0.975352 1.316384 1.280056 3 1 0 -1.899420 2.059016 -0.104489 4 6 0 -1.458906 0.019933 -0.288386 5 1 0 -1.925635 -0.071548 -1.253546 6 6 0 -0.749977 -1.202901 0.232613 7 1 0 -0.775614 -1.224600 1.315192 8 1 0 -1.225546 -2.105716 -0.131548 9 6 0 1.444787 1.185223 -0.324346 10 1 0 0.975468 1.316291 -1.280057 11 1 0 1.899624 2.058830 0.104491 12 6 0 1.458908 0.019790 0.288385 13 1 0 1.925627 -0.071736 1.253545 14 6 0 0.749859 -1.202974 -0.232614 15 1 0 0.775494 -1.224674 -1.315194 16 1 0 1.225339 -2.105835 0.131546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072754 0.000000 3 H 1.074228 1.822737 0.000000 4 C 1.316768 2.091559 2.094214 0.000000 5 H 2.073863 3.041140 2.420810 1.075982 0.000000 6 C 2.488940 2.737650 3.474904 1.506434 2.206988 7 H 2.690229 2.549064 3.749742 2.141778 3.041462 8 H 3.329724 3.710254 4.218984 2.144163 2.426281 9 C 2.961378 2.906610 3.463462 3.128998 3.715188 10 H 2.906599 3.218676 3.193521 2.930893 3.216084 11 H 3.463463 3.193535 3.804787 3.948567 4.584253 12 C 3.128996 2.930902 3.948564 2.974274 3.720353 13 H 3.715185 3.216094 4.584249 3.720352 4.595402 14 C 3.290946 3.407593 4.204245 2.525323 3.079074 15 H 3.664083 4.032091 4.404950 2.756071 2.937618 16 H 4.242418 4.227730 5.212084 3.449696 3.998179 6 7 8 9 10 6 C 0.000000 7 H 1.083100 0.000000 8 H 1.083445 1.752673 0.000000 9 C 3.290947 3.664084 4.242419 0.000000 10 H 3.407589 4.032088 4.227725 1.072764 0.000000 11 H 4.204247 4.404953 5.212086 1.074229 1.822745 12 C 2.525324 2.756071 3.449697 1.316766 2.091564 13 H 3.079074 2.937618 3.998180 2.073860 3.041145 14 C 1.570333 2.173302 2.174254 2.488940 2.737651 15 H 2.173302 3.053665 2.486245 2.690229 2.549064 16 H 2.174254 2.486244 2.464965 3.329724 3.710257 11 12 13 14 15 11 H 0.000000 12 C 2.094214 0.000000 13 H 2.420809 1.075982 0.000000 14 C 3.474905 1.506434 2.206989 0.000000 15 H 3.749742 2.141777 3.041462 1.083100 0.000000 16 H 4.218985 2.144163 2.426282 1.083445 1.752673 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): 4.6732475 3.3378272 2.2146548 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7059267669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682941939 A.U. after 9 cycles Convg = 0.2436D-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 -0.007896735 -0.000900730 0.000462821 2 1 -0.000985005 0.000087215 -0.000352821 3 1 -0.000767644 -0.000408687 0.000121973 4 6 -0.002550638 -0.000069288 0.000494685 5 1 -0.000188735 -0.000233496 -0.000047358 6 6 0.002011460 0.001704093 0.000674457 7 1 -0.000077543 0.000237343 0.000550040 8 1 -0.000432801 -0.000415896 0.000185926 9 6 0.007892566 -0.000899112 -0.000469416 10 1 0.000988827 0.000086458 0.000358675 11 1 0.000767453 -0.000408995 -0.000122256 12 6 0.002550783 -0.000070873 -0.000493795 13 1 0.000189081 -0.000233859 0.000047447 14 6 -0.002011593 0.001704605 -0.000674597 15 1 0.000077550 0.000237297 -0.000549941 16 1 0.000432972 -0.000416078 -0.000185841 ------------------------------------------------------------------- Cartesian Forces: Max 0.007896735 RMS 0.001828543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000319327 Magnitude of corrector gradient = 0.0126782730 Magnitude of analytic gradient = 0.0126685155 Magnitude of difference = 0.0048210620 Angle between gradients (degrees)= 21.9293 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 -1.444605 1.185071 0.324044 2 1 0 -0.977771 1.316533 1.279410 3 1 0 -1.897168 2.058752 -0.105552 4 6 0 -1.459076 0.020372 -0.288364 5 1 0 -1.925612 -0.071764 -1.253702 6 6 0 -0.747936 -1.203057 0.232331 7 1 0 -0.777398 -1.224133 1.316068 8 1 0 -1.228750 -2.105792 -0.130139 9 6 0 1.444721 1.184930 -0.324044 10 1 0 0.977913 1.316438 -1.279409 11 1 0 1.897368 2.058566 0.105555 12 6 0 1.459077 0.020229 0.288364 13 1 0 1.925604 -0.071954 1.253703 14 6 0 0.747818 -1.203130 -0.232332 15 1 0 0.777277 -1.224207 -1.316069 16 1 0 1.228544 -2.105912 0.130136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071420 0.000000 3 H 1.073632 1.820522 0.000000 4 C 1.315970 2.090360 2.092926 0.000000 5 H 2.073713 3.040137 2.420363 1.076115 0.000000 6 C 2.489361 2.738162 3.474809 1.507853 2.207949 7 H 2.689524 2.548818 3.748630 2.141887 3.041393 8 H 3.329063 3.709734 4.217916 2.144448 2.425960 9 C 2.961119 2.908067 3.461145 3.128819 3.715197 10 H 2.908078 3.220599 3.192970 2.932725 3.218419 11 H 3.461144 3.192957 3.800404 3.946534 4.582692 12 C 3.128818 2.932713 3.946534 2.974598 3.720558 13 H 3.715197 3.218407 4.582692 3.720558 4.595535 14 C 3.289343 3.407598 4.201416 2.523980 3.077403 15 H 3.664881 4.033865 4.404069 2.757975 2.938983 16 H 4.244278 4.231050 5.212490 3.452467 4.000184 6 7 8 9 10 6 C 0.000000 7 H 1.084343 0.000000 8 H 1.085125 1.752871 0.000000 9 C 3.289344 3.664883 4.244279 0.000000 10 H 3.407605 4.033871 4.231057 1.071413 0.000000 11 H 4.201416 4.404070 5.212490 1.073631 1.820516 12 C 2.523980 2.757976 3.452466 1.315971 2.090357 13 H 3.077403 2.938983 4.000183 2.073715 3.040133 14 C 1.566267 2.173538 2.175330 2.489361 2.738163 15 H 2.173538 3.056986 2.491539 2.689524 2.548818 16 H 2.175331 2.491540 2.471039 3.329063 3.709733 11 12 13 14 15 11 H 0.000000 12 C 2.092926 0.000000 13 H 2.420364 1.076115 0.000000 14 C 3.474809 1.507853 2.207949 0.000000 15 H 3.748629 2.141887 3.041393 1.084342 0.000000 16 H 4.217916 2.144448 2.425959 1.085125 1.752871 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): 4.6739103 3.3391232 2.2152751 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7342619257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682942916 A.U. after 9 cycles Convg = 0.5878D-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 -0.008254266 -0.000383360 0.000178694 2 1 -0.000375556 0.000115827 0.000495365 3 1 -0.001129094 -0.000063642 -0.000040123 4 6 -0.002017741 -0.001256980 -0.000013118 5 1 -0.000097492 -0.000166506 0.000018514 6 6 -0.000794525 0.001136325 0.001505567 7 1 0.000387635 0.000261151 -0.000227633 8 1 0.000464676 0.000357792 0.000353910 9 6 0.008257426 -0.000385833 -0.000173606 10 1 0.000372630 0.000116195 -0.000499673 11 1 0.001129174 -0.000063638 0.000040266 12 6 0.002017475 -0.001256263 0.000012289 13 1 0.000097129 -0.000166191 -0.000018557 14 6 0.000794899 0.001136010 -0.001505484 15 1 -0.000387580 0.000261204 0.000227546 16 1 -0.000464790 0.000357909 -0.000353957 ------------------------------------------------------------------- Cartesian Forces: Max 0.008257426 RMS 0.001832980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000157713 Magnitude of corrector gradient = 0.0125179640 Magnitude of analytic gradient = 0.0126992584 Magnitude of difference = 0.0034362918 Angle between gradients (degrees)= 15.6423 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 -1.444720 1.185297 0.324192 2 1 0 -0.975928 1.316394 1.279959 3 1 0 -1.897823 2.059166 -0.105230 4 6 0 -1.458858 0.020029 -0.288427 5 1 0 -1.925191 -0.071526 -1.253818 6 6 0 -0.749092 -1.202961 0.232548 7 1 0 -0.776036 -1.224416 1.315491 8 1 0 -1.226501 -2.105675 -0.130964 9 6 0 1.444837 1.185156 -0.324191 10 1 0 0.976054 1.316300 -1.279960 11 1 0 1.898025 2.058980 0.105232 12 6 0 1.458860 0.019886 0.288427 13 1 0 1.925182 -0.071714 1.253819 14 6 0 0.748974 -1.203034 -0.232549 15 1 0 0.775916 -1.224490 -1.315493 16 1 0 1.226294 -2.105795 0.130961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072587 0.000000 3 H 1.073942 1.822183 0.000000 4 C 1.316569 2.091320 2.093880 0.000000 5 H 2.073782 3.040961 2.420712 1.076024 0.000000 6 C 2.489192 2.737823 3.474931 1.506946 2.207405 7 H 2.690080 2.548908 3.749502 2.141831 3.041556 8 H 3.329457 3.709993 4.218677 2.144155 2.426259 9 C 2.961408 2.906995 3.461967 3.128937 3.714908 10 H 2.906993 3.219226 3.192336 2.931255 3.216204 11 H 3.461966 3.192338 3.801679 3.947272 4.582909 12 C 3.128936 2.931255 3.947271 2.974195 3.720037 13 H 3.714906 3.216203 4.582907 3.720036 4.594955 14 C 3.290346 3.407416 4.202820 2.524585 3.078061 15 H 3.664268 4.032544 4.404090 2.756430 2.937535 16 H 4.242988 4.228635 5.211794 3.450371 3.998466 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083952 1.752647 0.000000 9 C 3.290347 3.664270 4.242989 0.000000 10 H 3.407416 4.032546 4.228635 1.072591 0.000000 11 H 4.202820 4.404091 5.211795 1.073942 1.822186 12 C 2.524585 2.756430 3.450371 1.316568 2.091322 13 H 3.078061 2.937534 3.998465 2.073781 3.040964 14 C 1.568604 2.173141 2.174300 2.489192 2.737824 15 H 2.173141 3.054609 2.487824 2.690079 2.548908 16 H 2.174300 2.487824 2.466741 3.329457 3.709994 11 12 13 14 15 11 H 0.000000 12 C 2.093879 0.000000 13 H 2.420712 1.076024 0.000000 14 C 3.474931 1.506946 2.207405 0.000000 15 H 3.749501 2.141831 3.041556 1.083492 0.000000 16 H 4.218677 2.144155 2.426260 1.083952 1.752647 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): 4.6732319 3.3386910 2.2150430 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7198743498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682945488 A.U. after 9 cycles Convg = 0.4143D-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 -0.007789479 -0.000835548 0.000513025 2 1 -0.000903879 0.000080605 -0.000237698 3 1 -0.000961402 -0.000263630 0.000062378 4 6 -0.002384390 -0.000354087 0.000365115 5 1 -0.000160233 -0.000231948 -0.000027880 6 6 0.000920363 0.001550913 0.000969051 7 1 0.000076415 0.000251386 0.000308966 8 1 -0.000149542 -0.000197119 0.000233229 9 6 0.007787879 -0.000835601 -0.000515491 10 1 0.000905284 0.000080205 0.000240025 11 1 0.000961382 -0.000263725 -0.000062458 12 6 0.002384346 -0.000354697 -0.000364984 13 1 0.000160351 -0.000232048 0.000027975 14 6 -0.000920285 0.001551082 -0.000969136 15 1 -0.000076391 0.000251379 -0.000308922 16 1 0.000149581 -0.000197168 -0.000233194 ------------------------------------------------------------------- Cartesian Forces: Max 0.007789479 RMS 0.001755964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065768 Magnitude of corrector gradient = 0.0123650262 Magnitude of analytic gradient = 0.0121656767 Magnitude of difference = 0.0021669640 Angle between gradients (degrees)= 10.0931 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 = 0.31180 NET REACTION COORDINATE UP TO THIS POINT = 5.65191 # 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 -1.472193 1.182786 0.325084 2 1 0 -1.007804 1.321327 1.280872 3 1 0 -1.937984 2.049484 -0.105126 4 6 0 -1.467006 0.018265 -0.287804 5 1 0 -1.931543 -0.081039 -1.253515 6 6 0 -0.745001 -1.198555 0.236155 7 1 0 -0.769598 -1.212792 1.320070 8 1 0 -1.226420 -2.104655 -0.117418 9 6 0 1.472310 1.182642 -0.325085 10 1 0 1.007950 1.321229 -1.280877 11 1 0 1.938181 2.049295 0.105130 12 6 0 1.467007 0.018121 0.287805 13 1 0 1.931530 -0.081229 1.253518 14 6 0 0.744883 -1.198627 -0.236156 15 1 0 0.769478 -1.212864 -1.320071 16 1 0 1.226215 -2.104775 0.117414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071625 0.000000 3 H 1.073875 1.821109 0.000000 4 C 1.315967 2.090355 2.093094 0.000000 5 H 2.073700 3.040237 2.420324 1.076221 0.000000 6 C 2.491485 2.740493 3.476987 1.508799 2.208130 7 H 2.687457 2.545592 3.746833 2.141760 3.042091 8 H 3.326181 3.706800 4.214659 2.143293 2.425477 9 C 3.015430 2.957920 3.525606 3.161762 3.747677 10 H 2.957936 3.259727 3.254423 2.968049 3.256950 11 H 3.525603 3.254403 3.881864 3.984317 4.621580 12 C 3.161760 2.968032 3.984318 2.989943 3.733047 13 H 3.747673 3.256930 4.621579 3.733044 4.605273 14 C 3.301749 3.423953 4.214875 2.525064 3.073642 15 H 3.670253 4.042989 4.410142 2.753745 2.929329 16 H 4.258238 4.252370 5.226811 3.453251 3.993293 6 7 8 9 10 6 C 0.000000 7 H 1.084287 0.000000 8 H 1.085263 1.752278 0.000000 9 C 3.301750 3.670256 4.258238 0.000000 10 H 3.423964 4.043001 4.252379 1.071622 0.000000 11 H 4.214874 4.410142 5.226809 1.073875 1.821105 12 C 2.525063 2.753746 3.453250 1.315967 2.090355 13 H 3.073639 2.929326 3.993290 2.073702 3.040237 14 C 1.562956 2.171564 2.172792 2.491485 2.740495 15 H 2.171564 3.055993 2.495050 2.687455 2.545590 16 H 2.172792 2.495051 2.463851 3.326181 3.706799 11 12 13 14 15 11 H 0.000000 12 C 2.093094 0.000000 13 H 2.420325 1.076221 0.000000 14 C 3.476986 1.508799 2.208130 0.000000 15 H 3.746831 2.141760 3.042092 1.084287 0.000000 16 H 4.214658 2.143293 2.425477 1.085264 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936209 3.2763060 2.1927313 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2452569951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684105506 A.U. after 10 cycles Convg = 0.6172D-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 -0.007318133 -0.000290023 -0.000086709 2 1 -0.000287256 0.000099872 0.000492636 3 1 -0.000941260 -0.000236746 0.000018064 4 6 -0.001580483 -0.001246444 0.000075478 5 1 -0.000006279 -0.000144960 0.000034000 6 6 -0.001751404 0.001236852 0.001640896 7 1 0.000407587 0.000259723 -0.000130692 8 1 0.000504543 0.000322274 0.000340680 9 6 0.007320079 -0.000291792 0.000089245 10 1 0.000285576 0.000099859 -0.000494280 11 1 0.000941393 -0.000236650 -0.000018012 12 6 0.001580081 -0.001245950 -0.000076410 13 1 0.000005984 -0.000144601 -0.000033917 14 6 0.001751635 0.001236490 -0.001641042 15 1 -0.000407500 0.000259766 0.000130730 16 1 -0.000504564 0.000322330 -0.000340668 ------------------------------------------------------------------- Cartesian Forces: Max 0.007320079 RMS 0.001671239 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 -1.472192 1.182959 0.325235 2 1 0 -1.006021 1.320881 1.281638 3 1 0 -1.939293 2.049393 -0.104458 4 6 0 -1.466725 0.017789 -0.287799 5 1 0 -1.930546 -0.080811 -1.253736 6 6 0 -0.747814 -1.198224 0.236865 7 1 0 -0.768417 -1.212682 1.319945 8 1 0 -1.223982 -2.104813 -0.118033 9 6 0 1.472309 1.182815 -0.325234 10 1 0 1.006157 1.320782 -1.281642 11 1 0 1.939492 2.049203 0.104461 12 6 0 1.466725 0.017646 0.287799 13 1 0 1.930533 -0.080999 1.253738 14 6 0 0.747696 -1.198297 -0.236867 15 1 0 0.768298 -1.212755 -1.319946 16 1 0 1.223776 -2.104932 0.118031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072867 0.000000 3 H 1.074023 1.822905 0.000000 4 C 1.316610 2.091274 2.093883 0.000000 5 H 2.073729 3.040988 2.420472 1.076051 0.000000 6 C 2.490495 2.739364 3.476081 1.506915 2.206663 7 H 2.687721 2.544969 3.747133 2.141619 3.042287 8 H 3.326791 3.707016 4.215362 2.143171 2.426033 9 C 3.015492 2.956893 3.526857 3.161741 3.746770 10 H 2.956900 3.258721 3.254582 2.966590 3.254146 11 H 3.526855 3.254574 3.884407 3.985326 4.621564 12 C 3.161739 2.966583 3.985326 2.989389 3.731954 13 H 3.746764 3.254135 4.621560 3.731951 4.603841 14 C 3.303671 3.424564 4.217218 2.526880 3.075025 15 H 3.669586 4.041752 4.410223 2.752253 2.927361 16 H 4.256925 4.249962 5.226177 3.451006 3.991060 6 7 8 9 10 6 C 0.000000 7 H 1.083372 0.000000 8 H 1.083786 1.752489 0.000000 9 C 3.303672 3.669588 4.256925 0.000000 10 H 3.424569 4.041758 4.249965 1.072869 0.000000 11 H 4.217218 4.410224 5.226177 1.074024 1.822908 12 C 2.526879 2.752253 3.451005 1.316609 2.091275 13 H 3.075023 2.927358 3.991058 2.073728 3.040989 14 C 1.568749 2.173125 2.173340 2.490495 2.739364 15 H 2.173124 3.054590 2.491895 2.687720 2.544967 16 H 2.173340 2.491896 2.459115 3.326791 3.707015 11 12 13 14 15 11 H 0.000000 12 C 2.093883 0.000000 13 H 2.420471 1.076051 0.000000 14 C 3.476081 1.506915 2.206663 0.000000 15 H 3.747133 2.141619 3.042288 1.083372 0.000000 16 H 4.215362 2.143171 2.426034 1.083786 1.752489 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): 4.6936050 3.2747107 2.1922474 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2151251657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684110932 A.U. after 9 cycles Convg = 0.5986D-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 -0.006849948 -0.000871510 0.000345837 2 1 -0.000863659 0.000077421 -0.000283397 3 1 -0.000715785 -0.000301768 0.000051424 4 6 -0.002201764 -0.000139276 0.000440169 5 1 -0.000124392 -0.000203744 -0.000055671 6 6 0.001713876 0.001516762 0.000767139 7 1 0.000027321 0.000235641 0.000401752 8 1 -0.000301073 -0.000313088 0.000202927 9 6 0.006849386 -0.000871510 -0.000347597 10 1 0.000864224 0.000077224 0.000284886 11 1 0.000715691 -0.000301948 -0.000051522 12 6 0.002201667 -0.000139915 -0.000439841 13 1 0.000124385 -0.000203808 0.000055763 14 6 -0.001713712 0.001517038 -0.000767239 15 1 -0.000027263 0.000235636 -0.000401747 16 1 0.000301047 -0.000313155 -0.000202884 ------------------------------------------------------------------- Cartesian Forces: Max 0.006849948 RMS 0.001589441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000183588 Magnitude of corrector gradient = 0.0110897991 Magnitude of analytic gradient = 0.0110119720 Magnitude of difference = 0.0037989842 Angle between gradients (degrees)= 19.7909 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 -1.472096 1.182703 0.324993 2 1 0 -1.007888 1.321063 1.281101 3 1 0 -1.937889 2.049154 -0.105234 4 6 0 -1.466872 0.018129 -0.287756 5 1 0 -1.930510 -0.080947 -1.253848 6 6 0 -0.745842 -1.198317 0.236499 7 1 0 -0.769147 -1.212371 1.320375 8 1 0 -1.225980 -2.104845 -0.117102 9 6 0 1.472213 1.182559 -0.324993 10 1 0 1.008025 1.320963 -1.281103 11 1 0 1.938088 2.048965 0.105236 12 6 0 1.466873 0.017986 0.287757 13 1 0 1.930497 -0.081136 1.253851 14 6 0 0.745724 -1.198390 -0.236500 15 1 0 0.769028 -1.212444 -1.320377 16 1 0 1.225774 -2.104965 0.117099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071808 0.000000 3 H 1.073684 1.821247 0.000000 4 C 1.315948 2.090362 2.092901 0.000000 5 H 2.073571 3.040202 2.420063 1.076155 0.000000 6 C 2.490890 2.739915 3.476181 1.508135 2.207508 7 H 2.687248 2.544961 3.746448 2.141737 3.042287 8 H 3.326258 3.706667 4.214578 2.143402 2.425844 9 C 3.015201 2.957976 3.525347 3.161566 3.746697 10 H 2.957983 3.260183 3.254434 2.968034 3.255930 11 H 3.525345 3.254424 3.881687 3.984029 4.620573 12 C 3.161564 2.968026 3.984029 2.989661 3.732096 13 H 3.746692 3.255919 4.620569 3.732094 4.603904 14 C 3.302060 3.424311 4.214920 2.525495 3.073419 15 H 3.669688 4.042743 4.409308 2.753155 2.927835 16 H 4.257990 4.252271 5.226366 3.452793 3.992277 6 7 8 9 10 6 C 0.000000 7 H 1.084218 0.000000 8 H 1.085062 1.752583 0.000000 9 C 3.302061 3.669689 4.257991 0.000000 10 H 3.424316 4.042748 4.252275 1.071809 0.000000 11 H 4.214920 4.409308 5.226366 1.073684 1.821248 12 C 2.525495 2.753155 3.452793 1.315949 2.090362 13 H 3.073416 2.927832 3.992275 2.073571 3.040202 14 C 1.564767 2.172301 2.173369 2.490890 2.739916 15 H 2.172301 3.056068 2.494856 2.687247 2.544959 16 H 2.173369 2.494856 2.462915 3.326258 3.706666 11 12 13 14 15 11 H 0.000000 12 C 2.092901 0.000000 13 H 2.420063 1.076155 0.000000 14 C 3.476180 1.508135 2.207508 0.000000 15 H 3.746447 2.141737 3.042288 1.084218 0.000000 16 H 4.214578 2.143402 2.425845 1.085062 1.752583 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): 4.6943947 3.2761375 2.1929261 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2494891660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684111625 A.U. after 9 cycles Convg = 0.2905D-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 -0.007226335 -0.000361930 0.000115509 2 1 -0.000377712 0.000103082 0.000383044 3 1 -0.000948655 -0.000104117 -0.000041405 4 6 -0.001704030 -0.001127061 0.000027805 5 1 -0.000067114 -0.000159409 0.000002956 6 6 -0.000757494 0.001128544 0.001491420 7 1 0.000315566 0.000250521 -0.000110059 8 1 0.000357855 0.000270888 0.000336259 9 6 0.007226535 -0.000362896 -0.000115484 10 1 0.000377552 0.000103070 -0.000382915 11 1 0.000948645 -0.000104221 0.000041372 12 6 0.001703870 -0.001126980 -0.000027903 13 1 0.000067043 -0.000159394 -0.000002946 14 6 0.000757591 0.001128471 -0.001491512 15 1 -0.000315525 0.000250546 0.000110097 16 1 -0.000357792 0.000270888 -0.000336239 ------------------------------------------------------------------- Cartesian Forces: Max 0.007226535 RMS 0.001611722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000105012 Magnitude of corrector gradient = 0.0108881528 Magnitude of analytic gradient = 0.0111663397 Magnitude of difference = 0.0028928216 Angle between gradients (degrees)= 15.0050 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 -1.472189 1.182910 0.325137 2 1 0 -1.006382 1.320965 1.281550 3 1 0 -1.938611 2.049418 -0.104887 4 6 0 -1.466653 0.017823 -0.287801 5 1 0 -1.930267 -0.080788 -1.253890 6 6 0 -0.747019 -1.198226 0.236752 7 1 0 -0.768339 -1.212610 1.320061 8 1 0 -1.224344 -2.104775 -0.117733 9 6 0 1.472306 1.182766 -0.325136 10 1 0 1.006519 1.320866 -1.281552 11 1 0 1.938810 2.049228 0.104890 12 6 0 1.466654 0.017679 0.287802 13 1 0 1.930254 -0.080977 1.253893 14 6 0 0.746901 -1.198298 -0.236754 15 1 0 0.768220 -1.212683 -1.320062 16 1 0 1.224139 -2.104895 0.117730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072735 0.000000 3 H 1.073921 1.822609 0.000000 4 C 1.316492 2.091146 2.093700 0.000000 5 H 2.073667 3.040876 2.420342 1.076099 0.000000 6 C 2.490681 2.739560 3.476176 1.507250 2.206980 7 H 2.687712 2.545025 3.747111 2.141688 3.042420 8 H 3.326625 3.706912 4.215170 2.143142 2.426047 9 C 3.015445 2.957098 3.526180 3.161640 3.746552 10 H 2.957106 3.259027 3.254093 2.966824 3.254245 11 H 3.526178 3.254082 3.883092 3.984720 4.620932 12 C 3.161638 2.966815 3.984720 2.989249 3.731700 13 H 3.746547 3.254234 4.620929 3.731697 4.603542 14 C 3.303064 3.424315 4.216281 2.526139 3.074187 15 H 3.669465 4.041901 4.409635 2.752156 2.927012 16 H 4.257095 4.250437 5.225979 3.451195 3.991068 6 7 8 9 10 6 C 0.000000 7 H 1.083614 0.000000 8 H 1.084127 1.752469 0.000000 9 C 3.303065 3.669467 4.257096 0.000000 10 H 3.424320 4.041907 4.250441 1.072735 0.000000 11 H 4.216281 4.409636 5.225979 1.073921 1.822608 12 C 2.526139 2.752156 3.451195 1.316492 2.091146 13 H 3.074185 2.927009 3.991066 2.073667 3.040876 14 C 1.567165 2.172517 2.172942 2.490680 2.739561 15 H 2.172516 3.054711 2.492335 2.687711 2.545023 16 H 2.172942 2.492336 2.459779 3.326625 3.706911 11 12 13 14 15 11 H 0.000000 12 C 2.093700 0.000000 13 H 2.420342 1.076099 0.000000 14 C 3.476175 1.507250 2.206979 0.000000 15 H 3.747110 2.141688 3.042421 1.083614 0.000000 16 H 4.215170 2.143143 2.426048 1.084127 1.752469 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): 4.6937723 3.2755603 2.1926434 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2313783321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684113562 A.U. after 8 cycles Convg = 0.7267D-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 -0.006850640 -0.000804388 0.000344044 2 1 -0.000798904 0.000075721 -0.000198787 3 1 -0.000800517 -0.000251347 0.000034482 4 6 -0.002084317 -0.000293848 0.000350004 5 1 -0.000104971 -0.000210650 -0.000026349 6 6 0.000848179 0.001401350 0.001025915 7 1 0.000092454 0.000248965 0.000259635 8 1 -0.000129396 -0.000165328 0.000241699 9 6 0.006851082 -0.000805182 -0.000343643 10 1 0.000798443 0.000075659 0.000198480 11 1 0.000800551 -0.000251384 -0.000034473 12 6 0.002084196 -0.000294034 -0.000350063 13 1 0.000104857 -0.000210589 0.000026341 14 6 -0.000847942 0.001401382 -0.001025910 15 1 -0.000092397 0.000248977 -0.000259673 16 1 0.000129322 -0.000165306 -0.000241700 ------------------------------------------------------------------- Cartesian Forces: Max 0.006851082 RMS 0.001550182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049477 Magnitude of corrector gradient = 0.0109078533 Magnitude of analytic gradient = 0.0107399789 Magnitude of difference = 0.0019380057 Angle between gradients (degrees)= 10.2341 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 = 0.31309 NET REACTION COORDINATE UP TO THIS POINT = 5.96499 # 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 -1.499577 1.180241 0.325712 2 1 0 -1.038435 1.325846 1.282640 3 1 0 -1.977701 2.039444 -0.105762 4 6 0 -1.474629 0.015832 -0.287056 5 1 0 -1.935101 -0.090507 -1.254026 6 6 0 -0.743166 -1.193466 0.241035 7 1 0 -0.760259 -1.199947 1.325077 8 1 0 -1.223237 -2.103883 -0.102990 9 6 0 1.499693 1.180094 -0.325711 10 1 0 1.038558 1.325743 -1.282643 11 1 0 1.977901 2.039251 0.105763 12 6 0 1.474629 0.015688 0.287056 13 1 0 1.935087 -0.090694 1.254028 14 6 0 0.743049 -1.193539 -0.241036 15 1 0 0.760142 -1.200019 -1.325078 16 1 0 1.223030 -2.104002 0.102989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072177 0.000000 3 H 1.073779 1.821840 0.000000 4 C 1.316038 2.090538 2.093073 0.000000 5 H 2.073658 3.040517 2.420127 1.076277 0.000000 6 C 2.492752 2.742091 3.477938 1.508748 2.207359 7 H 2.685259 2.541420 3.744745 2.141825 3.043498 8 H 3.323495 3.703669 4.211458 2.142491 2.425967 9 C 3.069197 3.008344 3.588751 3.194307 3.778096 10 H 3.008340 3.300694 3.315454 3.003859 3.293818 11 H 3.588750 3.315459 3.961254 4.021007 4.657948 12 C 3.194304 3.003863 4.021005 3.004618 3.743324 13 H 3.778090 3.293819 4.657942 3.743321 4.611799 14 C 3.314424 3.441304 4.227641 2.526418 3.068438 15 H 3.673837 4.051552 4.413235 2.747724 2.915545 16 H 4.271820 4.274303 5.239885 3.452998 3.983647 6 7 8 9 10 6 C 0.000000 7 H 1.084196 0.000000 8 H 1.085209 1.752377 0.000000 9 C 3.314424 3.673837 4.271821 0.000000 10 H 3.441301 4.051550 4.274299 1.072184 0.000000 11 H 4.227643 4.413236 5.239887 1.073780 1.821848 12 C 2.526418 2.747723 3.452998 1.316037 2.090540 13 H 3.068436 2.915541 3.983646 2.073655 3.040520 14 C 1.562442 2.170872 2.171189 2.492752 2.742089 15 H 2.170873 3.055314 2.498852 2.685258 2.541416 16 H 2.171188 2.498850 2.454923 3.323494 3.703668 11 12 13 14 15 11 H 0.000000 12 C 2.093074 0.000000 13 H 2.420126 1.076277 0.000000 14 C 3.477939 1.508748 2.207360 0.000000 15 H 3.744745 2.141825 3.043499 1.084196 0.000000 16 H 4.211459 2.142491 2.425969 1.085209 1.752377 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): 4.7154996 3.2151021 2.1709705 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7752880488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685139713 A.U. after 10 cycles Convg = 0.5493D-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 -0.006255513 -0.000411446 -0.000021998 2 1 -0.000395777 0.000062409 0.000284475 3 1 -0.000807140 -0.000186933 -0.000028091 4 6 -0.001392767 -0.000994879 0.000159795 5 1 0.000002988 -0.000133334 0.000038169 6 6 -0.001280002 0.001136231 0.001510544 7 1 0.000286147 0.000243519 -0.000061053 8 1 0.000334918 0.000284887 0.000355598 9 6 0.006252523 -0.000410302 0.000016616 10 1 0.000398645 0.000062062 -0.000279933 11 1 0.000806844 -0.000187367 0.000027810 12 6 0.001392887 -0.000995830 -0.000158718 13 1 -0.000002754 -0.000133758 -0.000038206 14 6 0.001279813 0.001136445 -0.001510654 15 1 -0.000286136 0.000243522 0.000061173 16 1 -0.000334674 0.000284775 -0.000355526 ------------------------------------------------------------------- Cartesian Forces: Max 0.006255513 RMS 0.001426849 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 -1.499559 1.180340 0.325820 2 1 0 -1.037574 1.325374 1.283181 3 1 0 -1.978485 2.039369 -0.105433 4 6 0 -1.474412 0.015506 -0.287018 5 1 0 -1.934315 -0.090280 -1.254154 6 6 0 -0.745498 -1.193224 0.241669 7 1 0 -0.759900 -1.199836 1.325142 8 1 0 -1.222117 -2.103869 -0.103189 9 6 0 1.499675 1.180194 -0.325821 10 1 0 1.037720 1.325271 -1.283182 11 1 0 1.978681 2.039175 0.105436 12 6 0 1.474412 0.015362 0.287020 13 1 0 1.934301 -0.090470 1.254158 14 6 0 0.745381 -1.193296 -0.241670 15 1 0 0.759782 -1.199908 -1.325143 16 1 0 1.221912 -2.103989 0.103186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072848 0.000000 3 H 1.073908 1.823006 0.000000 4 C 1.316450 2.090958 2.093581 0.000000 5 H 2.073598 3.040771 2.420106 1.076129 0.000000 6 C 2.491886 2.741056 3.477124 1.507267 2.206186 7 H 2.685326 2.540777 3.744855 2.141645 3.043540 8 H 3.323711 3.703483 4.211712 2.142242 2.426209 9 C 3.069209 3.007923 3.589478 3.194245 3.777327 10 H 3.007936 3.300464 3.315798 3.003104 3.292054 11 H 3.589474 3.315779 3.962780 4.021581 4.657746 12 C 3.194243 3.003089 4.021582 3.004178 3.742432 13 H 3.777322 3.292035 4.657745 3.742429 4.610620 14 C 3.316015 3.442063 4.229436 2.527992 3.069616 15 H 3.673675 4.051036 4.413469 2.747100 2.914528 16 H 4.271158 4.272960 5.239606 3.451765 3.982357 6 7 8 9 10 6 C 0.000000 7 H 1.083589 0.000000 8 H 1.084144 1.752441 0.000000 9 C 3.316016 3.673677 4.271158 0.000000 10 H 3.442071 4.051044 4.272967 1.072843 0.000000 11 H 4.229435 4.413468 5.239604 1.073908 1.823000 12 C 2.527991 2.747100 3.451764 1.316451 2.090955 13 H 3.069612 2.914524 3.982353 2.073600 3.040768 14 C 1.567270 2.172743 2.172411 2.491886 2.741056 15 H 2.172743 3.055069 2.497647 2.685325 2.540775 16 H 2.172411 2.497648 2.452726 3.323711 3.703480 11 12 13 14 15 11 H 0.000000 12 C 2.093581 0.000000 13 H 2.420107 1.076129 0.000000 14 C 3.477123 1.507267 2.206186 0.000000 15 H 3.744854 2.141646 3.043540 1.083589 0.000000 16 H 4.211712 2.142242 2.426209 1.084144 1.752442 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): 4.7156138 3.2136936 2.1705348 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7494290087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685142315 A.U. after 9 cycles Convg = 0.4007D-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 -0.006006468 -0.000777452 0.000171402 2 1 -0.000722286 0.000074704 -0.000131927 3 1 -0.000635918 -0.000239883 0.000007774 4 6 -0.001872606 -0.000212395 0.000383363 5 1 -0.000077028 -0.000178118 -0.000050309 6 6 0.001446136 0.001285334 0.000822585 7 1 0.000070164 0.000237102 0.000283859 8 1 -0.000189847 -0.000188918 0.000235776 9 6 0.006009039 -0.000779718 -0.000167181 10 1 0.000719720 0.000075042 0.000128247 11 1 0.000636134 -0.000239690 -0.000007531 12 6 0.001872430 -0.000211746 -0.000383996 13 1 0.000076718 -0.000177817 0.000050208 14 6 -0.001445730 0.001285253 -0.000822517 15 1 -0.000070116 0.000237135 -0.000283928 16 1 0.000189660 -0.000188835 -0.000235825 ------------------------------------------------------------------- Cartesian Forces: Max 0.006009039 RMS 0.001386833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000103018 Magnitude of corrector gradient = 0.0096328567 Magnitude of analytic gradient = 0.0096082630 Magnitude of difference = 0.0028784206 Angle between gradients (degrees)= 17.2066 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 -1.499478 1.180146 0.325649 2 1 0 -1.038817 1.325563 1.282847 3 1 0 -1.977476 2.039207 -0.106007 4 6 0 -1.474500 0.015755 -0.286985 5 1 0 -1.934195 -0.090362 -1.254263 6 6 0 -0.743771 -1.193300 0.241318 7 1 0 -0.760185 -1.199544 1.325338 8 1 0 -1.223291 -2.103866 -0.102511 9 6 0 1.499595 1.179999 -0.325648 10 1 0 1.038939 1.325462 -1.282849 11 1 0 1.977677 2.039014 0.106008 12 6 0 1.474500 0.015611 0.286985 13 1 0 1.934182 -0.090549 1.254264 14 6 0 0.743654 -1.193372 -0.241320 15 1 0 0.760068 -1.199617 -1.325339 16 1 0 1.223085 -2.103986 0.102509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072186 0.000000 3 H 1.073683 1.821890 0.000000 4 C 1.315960 2.090405 2.092869 0.000000 5 H 2.073473 3.040308 2.419800 1.076200 0.000000 6 C 2.492278 2.741625 3.477322 1.508271 2.206886 7 H 2.684931 2.540789 3.744336 2.141677 3.043505 8 H 3.323302 3.703274 4.211160 2.142412 2.426132 9 C 3.068979 3.008651 3.588385 3.194088 3.777176 10 H 3.008646 3.301495 3.315593 3.004073 3.293160 11 H 3.588385 3.315599 3.960831 4.020640 4.656965 12 C 3.194086 3.004077 4.020637 3.004337 3.742443 13 H 3.777170 3.293162 4.656959 3.742440 4.610536 14 C 3.314617 3.441704 4.227580 2.526713 3.068153 15 H 3.673497 4.051562 4.412584 2.747471 2.914541 16 H 4.271728 4.274483 5.239572 3.452820 3.982954 6 7 8 9 10 6 C 0.000000 7 H 1.084161 0.000000 8 H 1.085030 1.752432 0.000000 9 C 3.314618 3.673498 4.271729 0.000000 10 H 3.441701 4.051560 4.274480 1.072192 0.000000 11 H 4.227581 4.412586 5.239574 1.073684 1.821897 12 C 2.526713 2.747471 3.452820 1.315959 2.090407 13 H 3.068151 2.914538 3.982954 2.073471 3.040311 14 C 1.563769 2.171632 2.171898 2.492278 2.741624 15 H 2.171632 3.055692 2.499338 2.684931 2.540786 16 H 2.171897 2.499336 2.454952 3.323302 3.703274 11 12 13 14 15 11 H 0.000000 12 C 2.092869 0.000000 13 H 2.419799 1.076200 0.000000 14 C 3.477323 1.508271 2.206886 0.000000 15 H 3.744336 2.141677 3.043505 1.084161 0.000000 16 H 4.211161 2.142412 2.426134 1.085030 1.752432 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): 4.7162334 3.2150397 2.1711703 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7815319462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685142561 A.U. after 9 cycles Convg = 0.3943D-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 -0.006260272 -0.000381503 0.000070249 2 1 -0.000408197 0.000082514 0.000281718 3 1 -0.000804237 -0.000111713 -0.000050694 4 6 -0.001454925 -0.000961572 0.000084376 5 1 -0.000045814 -0.000148298 -0.000007307 6 6 -0.000595280 0.001073920 0.001421185 7 1 0.000266152 0.000237005 -0.000051128 8 1 0.000261881 0.000210082 0.000321709 9 6 0.006257540 -0.000380350 -0.000074952 10 1 0.000410827 0.000082129 -0.000277711 11 1 0.000803970 -0.000112114 0.000050418 12 6 0.001454980 -0.000962561 -0.000083513 13 1 0.000046101 -0.000148679 0.000007343 14 6 0.000595110 0.001074115 -0.001421231 15 1 -0.000266147 0.000237009 0.000051200 16 1 -0.000261687 0.000210016 -0.000321660 ------------------------------------------------------------------- Cartesian Forces: Max 0.006260272 RMS 0.001402167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000064463 Magnitude of corrector gradient = 0.0095040472 Magnitude of analytic gradient = 0.0097144998 Magnitude of difference = 0.0023085997 Angle between gradients (degrees)= 13.7416 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 -1.499548 1.180315 0.325772 2 1 0 -1.037818 1.325438 1.283225 3 1 0 -1.978087 2.039398 -0.105709 4 6 0 -1.474306 0.015507 -0.287018 5 1 0 -1.934024 -0.090243 -1.254288 6 6 0 -0.744876 -1.193221 0.241570 7 1 0 -0.759681 -1.199749 1.325156 8 1 0 -1.222199 -2.103812 -0.102968 9 6 0 1.499664 1.180169 -0.325772 10 1 0 1.037960 1.325336 -1.283225 11 1 0 1.978284 2.039205 0.105711 12 6 0 1.474306 0.015363 0.287019 13 1 0 1.934011 -0.090433 1.254290 14 6 0 0.744759 -1.193293 -0.241571 15 1 0 0.759562 -1.199821 -1.325158 16 1 0 1.221993 -2.103932 0.102965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072833 0.000000 3 H 1.073871 1.822905 0.000000 4 C 1.316407 2.090958 2.093514 0.000000 5 H 2.073566 3.040774 2.420030 1.076166 0.000000 6 C 2.492046 2.741259 3.477245 1.507480 2.206405 7 H 2.685307 2.540804 3.744858 2.141645 3.043619 8 H 3.323587 3.703415 4.211599 2.142183 2.426252 9 C 3.069166 3.008120 3.589074 3.194125 3.777075 10 H 3.008131 3.300836 3.315565 3.003259 3.292019 11 H 3.589071 3.315550 3.962016 4.021190 4.657284 12 C 3.194123 3.003247 4.021190 3.003970 3.742124 13 H 3.777071 3.292004 4.657283 3.742122 4.610277 14 C 3.315540 3.441887 4.228787 2.527353 3.068907 15 H 3.673444 4.051070 4.412971 2.746803 2.914034 16 H 4.271148 4.273211 5.239393 3.451686 3.982150 6 7 8 9 10 6 C 0.000000 7 H 1.083707 0.000000 8 H 1.084307 1.752368 0.000000 9 C 3.315541 3.673446 4.271148 0.000000 10 H 3.441893 4.051076 4.273217 1.072828 0.000000 11 H 4.228786 4.412971 5.239392 1.073871 1.822899 12 C 2.527352 2.746802 3.451686 1.316408 2.090955 13 H 3.068905 2.914031 3.982148 2.073568 3.040772 14 C 1.566025 2.172099 2.171906 2.492045 2.741259 15 H 2.172099 3.054875 2.497664 2.685306 2.540803 16 H 2.171907 2.497665 2.452852 3.323587 3.703413 11 12 13 14 15 11 H 0.000000 12 C 2.093514 0.000000 13 H 2.420031 1.076166 0.000000 14 C 3.477245 1.507480 2.206405 0.000000 15 H 3.744857 2.141645 3.043620 1.083707 0.000000 16 H 4.211599 2.142183 2.426252 1.084307 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7157186 3.2144334 2.1708865 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7636102139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685143620 A.U. after 8 cycles Convg = 0.6410D-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 -0.005998969 -0.000754511 0.000191606 2 1 -0.000702658 0.000068554 -0.000124603 3 1 -0.000678713 -0.000225524 0.000005814 4 6 -0.001801505 -0.000264306 0.000334927 5 1 -0.000064570 -0.000185776 -0.000026577 6 6 0.000826080 0.001245404 0.001019336 7 1 0.000098781 0.000242534 0.000221939 8 1 -0.000105871 -0.000125980 0.000249482 9 6 0.006001160 -0.000756517 -0.000187882 10 1 0.000700445 0.000068862 0.000121322 11 1 0.000678882 -0.000225386 -0.000005607 12 6 0.001801413 -0.000263798 -0.000335445 13 1 0.000064284 -0.000185528 0.000026464 14 6 -0.000825730 0.001245306 -0.001019234 15 1 -0.000098733 0.000242569 -0.000222013 16 1 0.000105705 -0.000125901 -0.000249528 ------------------------------------------------------------------- Cartesian Forces: Max 0.006001160 RMS 0.001362856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034215 Magnitude of corrector gradient = 0.0095433326 Magnitude of analytic gradient = 0.0094421410 Magnitude of difference = 0.0016528940 Angle between gradients (degrees)= 9.9705 Pt 20 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: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31352 NET REACTION COORDINATE UP TO THIS POINT = 6.27851 # OF POINTS ALONG THE PATH = 20 # 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 -1.526756 1.177494 0.326102 2 1 0 -1.070398 1.330228 1.284557 3 1 0 -2.016247 2.029171 -0.107527 4 6 0 -1.482019 0.013354 -0.286138 5 1 0 -1.937445 -0.100062 -1.254759 6 6 0 -0.740969 -1.188196 0.246409 7 1 0 -0.750535 -1.186092 1.330604 8 1 0 -1.220569 -2.102872 -0.086922 9 6 0 1.526871 1.177344 -0.326098 10 1 0 1.070499 1.330124 -1.284554 11 1 0 2.016451 2.028974 0.107526 12 6 0 1.482021 0.013209 0.286136 13 1 0 1.937438 -0.100249 1.254755 14 6 0 0.740852 -1.188269 -0.246410 15 1 0 0.750420 -1.186167 -1.330605 16 1 0 1.220362 -2.102991 0.086922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072486 0.000000 3 H 1.073774 1.822375 0.000000 4 C 1.316077 2.090615 2.093040 0.000000 5 H 2.073628 3.040662 2.419914 1.076337 0.000000 6 C 2.494053 2.743854 3.478945 1.508803 2.206603 7 H 2.682923 2.536986 3.742748 2.141867 3.045047 8 H 3.320412 3.699957 4.208005 2.141602 2.426726 9 C 3.122499 3.059966 3.650625 3.226436 3.807316 10 H 3.059941 3.344214 3.376693 3.040734 3.330773 11 H 3.650632 3.376727 4.038428 4.056722 4.692751 12 C 3.226437 3.040761 4.056717 3.018780 3.752324 13 H 3.807317 3.330800 4.692747 3.752326 4.616533 14 C 3.326657 3.459381 4.239434 2.527179 3.061737 15 H 3.676560 4.060380 4.414607 2.741085 2.899999 16 H 4.285492 4.297546 5.252448 3.452674 3.972855 6 7 8 9 10 6 C 0.000000 7 H 1.084239 0.000000 8 H 1.085246 1.752369 0.000000 9 C 3.326656 3.676557 4.285493 0.000000 10 H 3.459364 4.060364 4.297532 1.072499 0.000000 11 H 4.239438 4.414610 5.252453 1.073775 1.822390 12 C 2.527180 2.741085 3.452676 1.316074 2.090618 13 H 3.061741 2.900002 3.972859 2.073622 3.040665 14 C 1.561622 2.170533 2.170048 2.494053 2.743850 15 H 2.170534 3.055306 2.504375 2.682926 2.536985 16 H 2.170047 2.504373 2.447115 3.320411 3.699958 11 12 13 14 15 11 H 0.000000 12 C 2.093042 0.000000 13 H 2.419911 1.076337 0.000000 14 C 3.478948 1.508804 2.206605 0.000000 15 H 3.742751 2.141867 3.045048 1.084239 0.000000 16 H 4.208006 2.141601 2.426728 1.085245 1.752369 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): 4.7386209 3.1561479 2.1499372 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3275717260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686046275 A.U. after 10 cycles Convg = 0.4679D-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 -0.005423594 -0.000457204 -0.000087919 2 1 -0.000410924 0.000038684 0.000219281 3 1 -0.000673130 -0.000186711 -0.000036949 4 6 -0.001173187 -0.000808611 0.000221283 5 1 0.000015875 -0.000114296 0.000041828 6 6 -0.001138697 0.001033202 0.001452051 7 1 0.000253001 0.000225224 -0.000077518 8 1 0.000262651 0.000270082 0.000346092 9 6 0.005418083 -0.000453089 0.000077815 10 1 0.000416339 0.000038147 -0.000211551 11 1 0.000672314 -0.000187680 0.000036348 12 6 0.001173608 -0.000811418 -0.000218518 13 1 -0.000015352 -0.000115296 -0.000041902 14 6 0.001138355 0.001033859 -0.001451790 15 1 -0.000252984 0.000225247 0.000077456 16 1 -0.000262358 0.000269857 -0.000346005 ------------------------------------------------------------------- Cartesian Forces: Max 0.005423594 RMS 0.001245973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 -1.526723 1.177544 0.326170 2 1 0 -1.069978 1.329722 1.285035 3 1 0 -2.016712 2.029062 -0.107351 4 6 0 -1.481850 0.013112 -0.286055 5 1 0 -1.936855 -0.099821 -1.254784 6 6 0 -0.743200 -1.187987 0.247026 7 1 0 -0.750291 -1.186017 1.330665 8 1 0 -1.220033 -2.102782 -0.086985 9 6 0 1.526837 1.177395 -0.326171 10 1 0 1.070124 1.329619 -1.285032 11 1 0 2.016907 2.028865 0.107353 12 6 0 1.481850 0.012966 0.286056 13 1 0 1.936845 -0.100015 1.254785 14 6 0 0.743083 -1.188059 -0.247027 15 1 0 0.750175 -1.186089 -1.330666 16 1 0 1.219827 -2.102902 0.086982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072938 0.000000 3 H 1.073831 1.823217 0.000000 4 C 1.316334 2.090796 2.093339 0.000000 5 H 2.073472 3.040683 2.419737 1.076206 0.000000 6 C 2.493172 2.742829 3.478049 1.507455 2.205527 7 H 2.682960 2.536381 3.742786 2.141698 3.045045 8 H 3.320436 3.699601 4.207998 2.141305 2.426817 9 C 3.122463 3.059843 3.651021 3.226354 3.806674 10 H 3.059855 3.344441 3.377086 3.040348 3.329585 11 H 3.651019 3.377069 4.039329 4.057010 4.692436 12 C 3.226354 3.040335 4.057012 3.018415 3.751594 13 H 3.806676 3.329572 4.692440 3.751594 4.615569 14 C 3.328160 3.460294 4.240973 2.528767 3.062989 15 H 3.676429 4.060069 4.414676 2.740662 2.899287 16 H 4.285098 4.296679 5.252245 3.451917 3.972066 6 7 8 9 10 6 C 0.000000 7 H 1.083663 0.000000 8 H 1.084335 1.752383 0.000000 9 C 3.328161 3.676430 4.285099 0.000000 10 H 3.460301 4.060074 4.296686 1.072927 0.000000 11 H 4.240971 4.414674 5.252243 1.073830 1.823205 12 C 2.528767 2.740661 3.451916 1.316336 2.090792 13 H 3.062989 2.899286 3.972065 2.073476 3.040678 14 C 1.566246 2.172391 2.171671 2.493173 2.742829 15 H 2.172391 3.055172 2.503755 2.682960 2.536382 16 H 2.171672 2.503755 2.446054 3.320437 3.699599 11 12 13 14 15 11 H 0.000000 12 C 2.093338 0.000000 13 H 2.419740 1.076206 0.000000 14 C 3.478047 1.507454 2.205526 0.000000 15 H 3.742784 2.141699 3.045044 1.083664 0.000000 16 H 4.207998 2.141305 2.426815 1.084336 1.752383 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): 4.7389083 3.1547862 2.1495028 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3046442396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686048020 A.U. after 8 cycles Convg = 0.8610D-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 -0.005242537 -0.000694640 0.000079164 2 1 -0.000632958 0.000063621 -0.000060865 3 1 -0.000548682 -0.000197136 -0.000019627 4 6 -0.001607597 -0.000229032 0.000348477 5 1 -0.000038112 -0.000154080 -0.000044730 6 6 0.001399401 0.001125780 0.000781994 7 1 0.000064673 0.000229840 0.000255806 8 1 -0.000148996 -0.000143979 0.000240032 9 6 0.005246660 -0.000699368 -0.000070598 10 1 0.000628564 0.000064251 0.000053795 11 1 0.000549280 -0.000196441 0.000020248 12 6 0.001607466 -0.000226828 -0.000350341 13 1 0.000037671 -0.000153443 0.000044572 14 6 -0.001398934 0.001125446 -0.000782093 15 1 -0.000064709 0.000229870 -0.000255707 16 1 0.000148809 -0.000143860 -0.000240128 ------------------------------------------------------------------- Cartesian Forces: Max 0.005246660 RMS 0.001217708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000084159 Magnitude of corrector gradient = 0.0084266849 Magnitude of analytic gradient = 0.0084365290 Magnitude of difference = 0.0026044866 Angle between gradients (degrees)= 17.7694 Pt 21 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526643 1.177390 0.326039 2 1 0 -1.070989 1.329910 1.284804 3 1 0 -2.015921 2.028944 -0.107820 4 6 0 -1.481882 0.013318 -0.286052 5 1 0 -1.936579 -0.099876 -1.254941 6 6 0 -0.741427 -1.188069 0.246645 7 1 0 -0.750544 -1.185699 1.330803 8 1 0 -1.220785 -2.102782 -0.086409 9 6 0 1.526758 1.177241 -0.326036 10 1 0 1.071096 1.329809 -1.284801 11 1 0 2.016124 2.028746 0.107821 12 6 0 1.481884 0.013173 0.286050 13 1 0 1.936572 -0.100064 1.254938 14 6 0 0.741311 -1.188142 -0.246646 15 1 0 0.750428 -1.185772 -1.330804 16 1 0 1.220579 -2.102901 0.086407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072433 0.000000 3 H 1.073672 1.822347 0.000000 4 C 1.315950 2.090416 2.092776 0.000000 5 H 2.073392 3.040368 2.419515 1.076247 0.000000 6 C 2.493645 2.743466 3.478384 1.508433 2.206199 7 H 2.682549 2.536354 3.742292 2.141662 3.044957 8 H 3.320119 3.699465 4.207595 2.141473 2.426821 9 C 3.122252 3.060458 3.650149 3.226179 3.806389 10 H 3.060438 3.345354 3.376943 3.041109 3.330315 11 H 3.650154 3.376970 4.037807 4.056246 4.691697 12 C 3.226179 3.041129 4.056243 3.018478 3.751443 13 H 3.806389 3.330336 4.691693 3.751444 4.615278 14 C 3.326759 3.459820 4.239250 2.527379 3.061385 15 H 3.676237 4.060495 4.413930 2.740900 2.899126 16 H 4.285436 4.297863 5.252123 3.452593 3.972276 6 7 8 9 10 6 C 0.000000 7 H 1.084199 0.000000 8 H 1.085084 1.752329 0.000000 9 C 3.326758 3.676235 4.285436 0.000000 10 H 3.459809 4.060484 4.297853 1.072443 0.000000 11 H 4.239253 4.413932 5.252126 1.073673 1.822358 12 C 2.527379 2.740900 3.452594 1.315947 2.090419 13 H 3.061387 2.899129 3.972278 2.073387 3.040371 14 C 1.562642 2.171171 2.170729 2.493645 2.743464 15 H 2.171171 3.055662 2.505017 2.682550 2.536354 16 H 2.170728 2.505016 2.447473 3.320118 3.699467 11 12 13 14 15 11 H 0.000000 12 C 2.092777 0.000000 13 H 2.419512 1.076247 0.000000 14 C 3.478385 1.508433 2.206200 0.000000 15 H 3.742293 2.141662 3.044957 1.084199 0.000000 16 H 4.207596 2.141473 2.426822 1.085084 1.752329 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): 4.7393563 3.1562201 2.1501742 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3368959848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686048039 A.U. after 9 cycles Convg = 0.3667D-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 -0.005462244 -0.000386465 0.000000425 2 1 -0.000387550 0.000066089 0.000251836 3 1 -0.000682116 -0.000108523 -0.000058766 4 6 -0.001196227 -0.000848002 0.000122161 5 1 -0.000027862 -0.000129822 -0.000016265 6 6 -0.000625587 0.000998965 0.001391608 7 1 0.000254376 0.000217076 -0.000056763 8 1 0.000219983 0.000191061 0.000304993 9 6 0.005457938 -0.000383028 -0.000008298 10 1 0.000391877 0.000065454 -0.000245574 11 1 0.000681508 -0.000109239 0.000058257 12 6 0.001196364 -0.000850429 -0.000120297 13 1 0.000028357 -0.000130516 0.000016332 14 6 0.000625341 0.000999258 -0.001391374 15 1 -0.000254347 0.000217097 0.000056683 16 1 -0.000219812 0.000191026 -0.000304959 ------------------------------------------------------------------- Cartesian Forces: Max 0.005462244 RMS 0.001232586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000058705 Magnitude of corrector gradient = 0.0083200585 Magnitude of analytic gradient = 0.0085396089 Magnitude of difference = 0.0022190536 Angle between gradients (degrees)= 15.0530 Pt 21 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 -1.526713 1.177538 0.326155 2 1 0 -1.070180 1.329747 1.285178 3 1 0 -2.016438 2.029107 -0.107546 4 6 0 -1.481699 0.013099 -0.286069 5 1 0 -1.936486 -0.099755 -1.254939 6 6 0 -0.742677 -1.187989 0.246935 7 1 0 -0.750082 -1.185940 1.330644 8 1 0 -1.219999 -2.102722 -0.086818 9 6 0 1.526827 1.177390 -0.326155 10 1 0 1.070321 1.329643 -1.285174 11 1 0 2.016634 2.028910 0.107547 12 6 0 1.481700 0.012953 0.286069 13 1 0 1.936477 -0.099949 1.254939 14 6 0 0.742560 -1.188062 -0.246936 15 1 0 0.749966 -1.186012 -1.330645 16 1 0 1.219793 -2.102842 0.086815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072993 0.000000 3 H 1.073824 1.823235 0.000000 4 C 1.316345 2.090867 2.093348 0.000000 5 H 2.073464 3.040749 2.419703 1.076233 0.000000 6 C 2.493333 2.743028 3.478194 1.507600 2.205687 7 H 2.682942 2.536377 3.742803 2.141662 3.045093 8 H 3.320351 3.699549 4.207940 2.141235 2.426878 9 C 3.122437 3.060074 3.650745 3.226206 3.806347 10 H 3.060082 3.344914 3.377001 3.040445 3.329411 11 H 3.650744 3.376991 4.038804 4.056693 4.691987 12 C 3.226207 3.040436 4.056695 3.018124 3.751187 13 H 3.806350 3.329404 4.691991 3.751188 4.615120 14 C 3.327776 3.460167 4.240481 2.528170 3.062314 15 H 3.676224 4.060111 4.414289 2.740316 2.898742 16 H 4.285029 4.296826 5.252045 3.451711 3.971745 6 7 8 9 10 6 C 0.000000 7 H 1.083737 0.000000 8 H 1.084419 1.752287 0.000000 9 C 3.327777 3.676224 4.285029 0.000000 10 H 3.460172 4.060114 4.296831 1.072984 0.000000 11 H 4.240480 4.414289 5.252043 1.073823 1.823227 12 C 2.528170 2.740316 3.451710 1.316347 2.090863 13 H 3.062315 2.898743 3.971745 2.073467 3.040745 14 C 1.565196 2.171807 2.171148 2.493333 2.743028 15 H 2.171807 3.054931 2.503643 2.682943 2.536378 16 H 2.171148 2.503643 2.445963 3.320352 3.699547 11 12 13 14 15 11 H 0.000000 12 C 2.093348 0.000000 13 H 2.419705 1.076233 0.000000 14 C 3.478193 1.507600 2.205687 0.000000 15 H 3.742802 2.141662 3.045092 1.083737 0.000000 16 H 4.207940 2.141234 2.426876 1.084419 1.752287 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): 4.7389075 3.1554729 2.1498327 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3168907452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686048882 A.U. after 8 cycles Convg = 0.6565D-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 -0.005220089 -0.000719494 0.000108003 2 1 -0.000641461 0.000056232 -0.000099422 3 1 -0.000570748 -0.000199080 -0.000014304 4 6 -0.001567775 -0.000205996 0.000332400 5 1 -0.000030880 -0.000162423 -0.000027271 6 6 0.000904810 0.001116788 0.000946570 7 1 0.000084237 0.000232040 0.000221322 8 1 -0.000105280 -0.000117707 0.000241960 9 6 0.005223191 -0.000722974 -0.000101733 10 1 0.000638167 0.000056767 0.000094095 11 1 0.000571112 -0.000198663 0.000014744 12 6 0.001567787 -0.000204518 -0.000333598 13 1 0.000030492 -0.000161991 0.000027131 14 6 -0.000904451 0.001116608 -0.000946579 15 1 -0.000084231 0.000232074 -0.000221293 16 1 0.000105120 -0.000117662 -0.000242024 ------------------------------------------------------------------- Cartesian Forces: Max 0.005223191 RMS 0.001196838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035646 Magnitude of corrector gradient = 0.0083702667 Magnitude of analytic gradient = 0.0082919350 Magnitude of difference = 0.0017105313 Angle between gradients (degrees)= 11.7724 Pt 21 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: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31356 NET REACTION COORDINATE UP TO THIS POINT = 6.59207 # OF POINTS ALONG THE PATH = 21 # 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 -1.553649 1.174521 0.326230 2 1 0 -1.103866 1.334380 1.286767 3 1 0 -2.053632 2.018572 -0.110311 4 6 0 -1.489068 0.010866 -0.285074 5 1 0 -1.938362 -0.109634 -1.255770 6 6 0 -0.738179 -1.182741 0.252167 7 1 0 -0.740070 -1.171271 1.336482 8 1 0 -1.217969 -2.101672 -0.069451 9 6 0 1.553760 1.174369 -0.326224 10 1 0 1.103949 1.334279 -1.286755 11 1 0 2.053839 2.018370 0.110310 12 6 0 1.489073 0.010720 0.285068 13 1 0 1.938371 -0.109824 1.255757 14 6 0 0.738063 -1.182815 -0.252168 15 1 0 0.739954 -1.171349 -1.336482 16 1 0 1.217764 -2.101791 0.069452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072610 0.000000 3 H 1.073766 1.822636 0.000000 4 C 1.316037 2.090634 2.092882 0.000000 5 H 2.073591 3.040732 2.419633 1.076400 0.000000 6 C 2.495428 2.745910 3.479973 1.509026 2.205872 7 H 2.680534 2.532412 3.740823 2.141936 3.046760 8 H 3.317029 3.695781 4.204332 2.140749 2.427866 9 C 3.175167 3.112927 3.711142 3.257949 3.835054 10 H 3.112888 3.390790 3.438400 3.078721 3.367714 11 H 3.711155 3.438457 4.113392 4.091282 4.725700 12 C 3.257957 3.078767 4.091278 3.032225 3.759785 13 H 3.835070 3.367772 4.725706 3.759795 4.619180 14 C 3.338191 3.478116 4.250007 2.527068 3.053226 15 H 3.678087 4.069371 4.413979 2.733428 2.882209 16 H 4.298940 4.321931 5.264194 3.451948 3.960560 6 7 8 9 10 6 C 0.000000 7 H 1.084377 0.000000 8 H 1.085389 1.752335 0.000000 9 C 3.338186 3.678080 4.298937 0.000000 10 H 3.478089 4.069344 4.321908 1.072624 0.000000 11 H 4.250011 4.413981 5.264198 1.073768 1.822652 12 C 2.527070 2.733432 3.451951 1.316032 2.090635 13 H 3.053238 2.882226 3.960570 2.073581 3.040734 14 C 1.560014 2.169981 2.168812 2.495428 2.745907 15 H 2.169979 3.055357 2.510843 2.680540 2.532417 16 H 2.168813 2.510845 2.439691 3.317028 3.695785 11 12 13 14 15 11 H 0.000000 12 C 2.092883 0.000000 13 H 2.419626 1.076400 0.000000 14 C 3.479977 1.509028 2.205875 0.000000 15 H 3.740830 2.141936 3.046759 1.084376 0.000000 16 H 4.204333 2.140748 2.427865 1.085389 1.752334 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): 4.7630936 3.0998462 2.1298637 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9121184203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686838166 A.U. after 9 cycles Convg = 0.9679D-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 -0.004813350 -0.000439361 -0.000179127 2 1 -0.000331080 0.000022186 0.000250606 3 1 -0.000561616 -0.000179087 -0.000044815 4 6 -0.000888120 -0.000756407 0.000239476 5 1 0.000027492 -0.000084675 0.000045730 6 6 -0.001496095 0.000942845 0.001508578 7 1 0.000262070 0.000197129 -0.000149676 8 1 0.000254976 0.000297668 0.000333624 9 6 0.004807619 -0.000432311 0.000166600 10 1 0.000337191 0.000021609 -0.000241890 11 1 0.000560336 -0.000180432 0.000043943 12 6 0.000888400 -0.000761492 -0.000235167 13 1 -0.000026989 -0.000086012 -0.000045772 14 6 0.001495984 0.000943644 -0.001507740 15 1 -0.000261906 0.000197227 0.000149182 16 1 -0.000254913 0.000297470 -0.000333553 ------------------------------------------------------------------- Cartesian Forces: Max 0.004813350 RMS 0.001138547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553661 1.174584 0.326322 2 1 0 -1.103215 1.333800 1.287294 3 1 0 -2.053908 2.018506 -0.110163 4 6 0 -1.488915 0.010637 -0.284951 5 1 0 -1.938026 -0.109288 -1.255670 6 6 0 -0.741029 -1.182553 0.252899 7 1 0 -0.739836 -1.171356 1.336478 8 1 0 -1.217872 -2.101549 -0.069562 9 6 0 1.553772 1.174435 -0.326322 10 1 0 1.103352 1.333697 -1.287284 11 1 0 2.054103 2.018304 0.110165 12 6 0 1.488917 0.010489 0.284951 13 1 0 1.938025 -0.109487 1.255666 14 6 0 0.740913 -1.182626 -0.252900 15 1 0 0.739723 -1.171428 -1.336480 16 1 0 1.217664 -2.101669 0.069560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073182 0.000000 3 H 1.073765 1.823603 0.000000 4 C 1.316290 2.090808 2.093157 0.000000 5 H 2.073345 3.040737 2.419322 1.076280 0.000000 6 C 2.494365 2.744665 3.478828 1.507421 2.204650 7 H 2.680701 2.531851 3.740959 2.141788 3.046782 8 H 3.317005 3.695378 4.204219 2.140371 2.427876 9 C 3.175230 3.112673 3.711407 3.257926 3.834617 10 H 3.112677 3.390780 3.438440 3.078150 3.366480 11 H 3.711407 3.438435 4.113915 4.091432 4.725383 12 C 3.257930 3.078147 4.091437 3.031876 3.759229 13 H 3.834630 3.366484 4.725397 3.759235 4.618504 14 C 3.340210 3.479282 4.251899 2.529236 3.055212 15 H 3.678082 4.069001 4.414057 2.733096 2.881842 16 H 4.298837 4.321088 5.264155 3.451533 3.960328 6 7 8 9 10 6 C 0.000000 7 H 1.083638 0.000000 8 H 1.084395 1.752348 0.000000 9 C 3.340210 3.678081 4.298837 0.000000 10 H 3.479285 4.069000 4.321093 1.073169 0.000000 11 H 4.251897 4.414054 5.264153 1.073763 1.823589 12 C 2.529237 2.733095 3.451534 1.316294 2.090805 13 H 3.055216 2.881846 3.960331 2.073352 3.040733 14 C 1.565882 2.172295 2.171375 2.494367 2.744667 15 H 2.172297 3.055126 2.510454 2.680703 2.531857 16 H 2.171374 2.510452 2.439506 3.317009 3.695380 11 12 13 14 15 11 H 0.000000 12 C 2.093157 0.000000 13 H 2.419327 1.076281 0.000000 14 C 3.478827 1.507421 2.204649 0.000000 15 H 3.740958 2.141788 3.046780 1.083638 0.000000 16 H 4.204219 2.140370 2.427871 1.084395 1.752348 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): 4.7632767 3.0979922 2.1291607 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8778435417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686840146 A.U. after 9 cycles Convg = 0.3602D-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 -0.004510500 -0.000681126 0.000081645 2 1 -0.000610523 0.000045696 -0.000101516 3 1 -0.000459502 -0.000156925 -0.000034476 4 6 -0.001450372 -0.000133138 0.000349849 5 1 -0.000004268 -0.000134286 -0.000042519 6 6 0.001655392 0.000998076 0.000630927 7 1 0.000022475 0.000219712 0.000285723 8 1 -0.000159188 -0.000157586 0.000219352 9 6 0.004514535 -0.000688386 -0.000070994 10 1 0.000605762 0.000046365 0.000093397 11 1 0.000460433 -0.000155762 0.000035409 12 6 0.001450435 -0.000128971 -0.000352986 13 1 0.000003885 -0.000133419 0.000042459 14 6 -0.001655172 0.000997710 -0.000631683 15 1 -0.000022651 0.000219675 -0.000285172 16 1 0.000159260 -0.000157636 -0.000219416 ------------------------------------------------------------------- Cartesian Forces: Max 0.004514535 RMS 0.001081728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000127915 Magnitude of corrector gradient = 0.0074883755 Magnitude of analytic gradient = 0.0074944307 Magnitude of difference = 0.0031798635 Angle between gradients (degrees)= 24.5066 Pt 22 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553511 1.174406 0.326174 2 1 0 -1.104540 1.334007 1.287022 3 1 0 -2.053277 2.018354 -0.110601 4 6 0 -1.488935 0.010870 -0.284986 5 1 0 -1.937524 -0.109362 -1.255931 6 6 0 -0.738634 -1.182646 0.252340 7 1 0 -0.740171 -1.170928 1.336600 8 1 0 -1.218265 -2.101554 -0.069017 9 6 0 1.553622 1.174255 -0.326169 10 1 0 1.104634 1.333907 -1.287012 11 1 0 2.053481 2.018152 0.110601 12 6 0 1.488940 0.010724 0.284982 13 1 0 1.937528 -0.109554 1.255921 14 6 0 0.738519 -1.182719 -0.252342 15 1 0 0.740055 -1.171002 -1.336601 16 1 0 1.218061 -2.101673 0.069016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072509 0.000000 3 H 1.073679 1.822575 0.000000 4 C 1.315866 2.090373 2.092578 0.000000 5 H 2.073303 3.040360 2.419165 1.076300 0.000000 6 C 2.495029 2.745541 3.479427 1.508692 2.205483 7 H 2.680126 2.531783 3.740342 2.141690 3.046604 8 H 3.316697 3.695247 4.203880 2.140616 2.427946 9 C 3.174874 3.113476 3.710619 3.257655 3.834088 10 H 3.113446 3.392065 3.438723 3.079137 3.367301 11 H 3.710629 3.438767 4.112710 4.090767 4.724600 12 C 3.257662 3.079172 4.090765 3.031930 3.758921 13 H 3.834102 3.367345 4.724605 3.758929 4.617946 14 C 3.338281 3.478565 4.249833 2.527305 3.052947 15 H 3.677799 4.069521 4.413363 2.733334 2.881495 16 H 4.298888 4.322258 5.263889 3.451953 3.960113 6 7 8 9 10 6 C 0.000000 7 H 1.084324 0.000000 8 H 1.085222 1.752255 0.000000 9 C 3.338277 3.677794 4.298884 0.000000 10 H 3.478546 4.069502 4.322241 1.072520 0.000000 11 H 4.249835 4.413365 5.263892 1.073680 1.822587 12 C 2.527307 2.733338 3.451955 1.315862 2.090375 13 H 3.052957 2.881509 3.960121 2.073296 3.040362 14 C 1.560988 2.170575 2.169532 2.495029 2.745540 15 H 2.170574 3.055662 2.511516 2.680129 2.531787 16 H 2.169533 2.511519 2.440233 3.316696 3.695252 11 12 13 14 15 11 H 0.000000 12 C 2.092578 0.000000 13 H 2.419159 1.076300 0.000000 14 C 3.479429 1.508693 2.205485 0.000000 15 H 3.740346 2.141690 3.046602 1.084324 0.000000 16 H 4.203881 2.140616 2.427945 1.085223 1.752254 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): 4.7638361 3.0999521 2.1300957 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9224849306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686839683 A.U. after 9 cycles Convg = 0.4500D-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 -0.004885015 -0.000319695 -0.000094749 2 1 -0.000286747 0.000056956 0.000312061 3 1 -0.000567318 -0.000107995 -0.000061077 4 6 -0.000889557 -0.000854629 0.000112241 5 1 -0.000016366 -0.000101995 -0.000021473 6 6 -0.001006837 0.000929368 0.001458415 7 1 0.000267119 0.000186530 -0.000116585 8 1 0.000220716 0.000211788 0.000286923 9 6 0.004880877 -0.000314025 0.000085547 10 1 0.000291318 0.000056270 -0.000305457 11 1 0.000566420 -0.000108919 0.000060409 12 6 0.000889471 -0.000858856 -0.000109305 13 1 0.000016841 -0.000102838 0.000021536 14 6 0.001006875 0.000929454 -0.001457687 15 1 -0.000266975 0.000186625 0.000116148 16 1 -0.000220823 0.000211961 -0.000286948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004885015 RMS 0.001123952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099493 Magnitude of corrector gradient = 0.0073220852 Magnitude of analytic gradient = 0.0077869711 Magnitude of difference = 0.0028852210 Angle between gradients (degrees)= 21.7368 Pt 22 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 -1.553651 1.174593 0.326328 2 1 0 -1.103368 1.333814 1.287468 3 1 0 -2.053625 2.018576 -0.110327 4 6 0 -1.488710 0.010622 -0.284993 5 1 0 -1.937568 -0.109199 -1.255866 6 6 0 -0.740489 -1.182569 0.252788 7 1 0 -0.739683 -1.171304 1.336431 8 1 0 -1.217758 -2.101489 -0.069460 9 6 0 1.553762 1.174444 -0.326327 10 1 0 1.103498 1.333711 -1.287459 11 1 0 2.053821 2.018375 0.110328 12 6 0 1.488713 0.010475 0.284992 13 1 0 1.937569 -0.109396 1.255861 14 6 0 0.740373 -1.182642 -0.252790 15 1 0 0.739568 -1.171376 -1.336433 16 1 0 1.217551 -2.101609 0.069459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073264 0.000000 3 H 1.073755 1.823656 0.000000 4 C 1.316343 2.090923 2.093207 0.000000 5 H 2.073368 3.040843 2.419330 1.076302 0.000000 6 C 2.494565 2.744891 3.479011 1.507564 2.204804 7 H 2.680687 2.531853 3.740974 2.141730 3.046802 8 H 3.316954 3.695355 4.204198 2.140300 2.427943 9 C 3.175213 3.112889 3.711127 3.257734 3.834210 10 H 3.112888 3.391240 3.438330 3.078157 3.366166 11 H 3.711129 3.438332 4.113369 4.091074 4.724854 12 C 3.257738 3.078160 4.091077 3.031491 3.758719 13 H 3.834224 3.366177 4.724867 3.758726 4.617950 14 C 3.339832 3.479127 4.251414 2.528582 3.054474 15 H 3.677934 4.069060 4.413736 2.732741 2.881279 16 H 4.298726 4.321151 5.263919 3.451233 3.959919 6 7 8 9 10 6 C 0.000000 7 H 1.083701 0.000000 8 H 1.084456 1.752236 0.000000 9 C 3.339831 3.677932 4.298725 0.000000 10 H 3.479126 4.069056 4.321152 1.073256 0.000000 11 H 4.251412 4.413733 5.263918 1.073754 1.823646 12 C 2.528583 2.732741 3.451234 1.316346 2.090920 13 H 3.054479 2.881287 3.959924 2.073372 3.040840 14 C 1.564787 2.171708 2.170752 2.494567 2.744892 15 H 2.171708 3.054895 2.510270 2.680689 2.531858 16 H 2.170752 2.510269 2.439268 3.316957 3.695356 11 12 13 14 15 11 H 0.000000 12 C 2.093208 0.000000 13 H 2.419333 1.076302 0.000000 14 C 3.479010 1.507564 2.204804 0.000000 15 H 3.740975 2.141730 3.046800 1.083702 0.000000 16 H 4.204199 2.140299 2.427939 1.084455 1.752236 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): 4.7631582 3.0987483 2.1295185 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8902511585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686841030 A.U. after 9 cycles Convg = 0.3784D-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 -0.004466090 -0.000754360 0.000101486 2 1 -0.000633028 0.000035439 -0.000156923 3 1 -0.000481890 -0.000159368 -0.000029702 4 6 -0.001425188 -0.000062662 0.000363424 5 1 -0.000000058 -0.000142028 -0.000028452 6 6 0.001150379 0.001005595 0.000789594 7 1 0.000047001 0.000219728 0.000256922 8 1 -0.000131151 -0.000141971 0.000218470 9 6 0.004468824 -0.000759275 -0.000094401 10 1 0.000629796 0.000035982 0.000151358 11 1 0.000482408 -0.000158719 0.000030290 12 6 0.001425424 -0.000059945 -0.000365317 13 1 -0.000000315 -0.000141522 0.000028380 14 6 -0.001150246 0.001005501 -0.000789992 15 1 -0.000047058 0.000219716 -0.000256634 16 1 0.000131192 -0.000142113 -0.000218501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004468824 RMS 0.001052211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067145 Magnitude of corrector gradient = 0.0074281090 Magnitude of analytic gradient = 0.0072899304 Magnitude of difference = 0.0023517897 Angle between gradients (degrees)= 18.3581 Pt 22 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 -1.553504 1.174382 0.326206 2 1 0 -1.104541 1.333764 1.287197 3 1 0 -2.053045 2.018453 -0.110571 4 6 0 -1.488916 0.010879 -0.284952 5 1 0 -1.937411 -0.109206 -1.255977 6 6 0 -0.739071 -1.182626 0.252442 7 1 0 -0.740171 -1.171024 1.336595 8 1 0 -1.218372 -2.101507 -0.069074 9 6 0 1.553615 1.174230 -0.326202 10 1 0 1.104642 1.333663 -1.287188 11 1 0 2.053247 2.018251 0.110572 12 6 0 1.488920 0.010733 0.284949 13 1 0 1.937413 -0.109398 1.255968 14 6 0 0.738955 -1.182698 -0.252443 15 1 0 0.740056 -1.171098 -1.336596 16 1 0 1.218166 -2.101627 0.069073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072601 0.000000 3 H 1.073672 1.822694 0.000000 4 C 1.315836 2.090316 2.092606 0.000000 5 H 2.073230 3.040324 2.419144 1.076317 0.000000 6 C 2.494840 2.745270 3.479254 1.508481 2.205352 7 H 2.680172 2.531634 3.740413 2.141712 3.046682 8 H 3.316626 3.695067 4.203864 2.140554 2.427966 9 C 3.174874 3.113567 3.710418 3.257619 3.833921 10 H 3.113543 3.392336 3.438655 3.079088 3.367037 11 H 3.710426 3.438690 4.112242 4.090586 4.724286 12 C 3.257625 3.079116 4.090586 3.031880 3.758801 13 H 3.833934 3.367073 4.724292 3.758808 4.617806 14 C 3.338567 3.478728 4.250030 2.527666 3.053261 15 H 3.677853 4.069541 4.413364 2.733375 2.881483 16 H 4.298895 4.322118 5.263853 3.452000 3.960198 6 7 8 9 10 6 C 0.000000 7 H 1.084216 0.000000 8 H 1.085101 1.752250 0.000000 9 C 3.338564 3.677848 4.298893 0.000000 10 H 3.478713 4.069525 4.322105 1.072608 0.000000 11 H 4.250032 4.413365 5.263855 1.073673 1.822702 12 C 2.527668 2.733378 3.452002 1.315833 2.090318 13 H 3.053269 2.881494 3.960204 2.073226 3.040325 14 C 1.561880 2.170942 2.170014 2.494840 2.745269 15 H 2.170942 3.055654 2.511516 2.680175 2.531639 16 H 2.170014 2.511517 2.440451 3.316626 3.695071 11 12 13 14 15 11 H 0.000000 12 C 2.092606 0.000000 13 H 2.419140 1.076316 0.000000 14 C 3.479255 1.508481 2.205353 0.000000 15 H 3.740416 2.141712 3.046680 1.084216 0.000000 16 H 4.203864 2.140554 2.427965 1.085101 1.752250 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): 4.7638936 3.0996920 2.1300159 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9180406289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686840725 A.U. after 8 cycles Convg = 0.8412D-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 -0.004826217 -0.000279691 -0.000000543 2 1 -0.000327037 0.000064432 0.000256315 3 1 -0.000566276 -0.000108374 -0.000061524 4 6 -0.000967661 -0.000841160 0.000063393 5 1 -0.000006634 -0.000110351 -0.000014650 6 6 -0.000553797 0.000925062 0.001321432 7 1 0.000231994 0.000196115 -0.000052732 8 1 0.000179782 0.000154330 0.000271944 9 6 0.004823289 -0.000276276 -0.000005600 10 1 0.000330201 0.000063931 -0.000251880 11 1 0.000565702 -0.000108935 0.000061134 12 6 0.000967510 -0.000843887 -0.000061518 13 1 0.000007036 -0.000110899 0.000014752 14 6 0.000553832 0.000925143 -0.001321148 15 1 -0.000231952 0.000196165 0.000052568 16 1 -0.000179772 0.000154395 -0.000271942 ------------------------------------------------------------------- Cartesian Forces: Max 0.004826217 RMS 0.001092857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000045179 Magnitude of corrector gradient = 0.0072447339 Magnitude of analytic gradient = 0.0075715378 Magnitude of difference = 0.0019524521 Angle between gradients (degrees)= 14.9334 Pt 22 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 -1.553633 1.174579 0.326351 2 1 0 -1.103563 1.333749 1.287528 3 1 0 -2.053387 2.018664 -0.110362 4 6 0 -1.488702 0.010649 -0.285011 5 1 0 -1.937366 -0.109112 -1.255975 6 6 0 -0.740191 -1.182591 0.252697 7 1 0 -0.739829 -1.171322 1.336444 8 1 0 -1.217756 -2.101482 -0.069497 9 6 0 1.553744 1.174429 -0.326349 10 1 0 1.103688 1.333646 -1.287519 11 1 0 2.053584 2.018462 0.110363 12 6 0 1.488705 0.010502 0.285010 13 1 0 1.937367 -0.109309 1.255969 14 6 0 0.740076 -1.182663 -0.252698 15 1 0 0.739714 -1.171395 -1.336445 16 1 0 1.217550 -2.101602 0.069495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073200 0.000000 3 H 1.073756 1.823560 0.000000 4 C 1.316325 2.090886 2.093202 0.000000 5 H 2.073372 3.040804 2.419364 1.076296 0.000000 6 C 2.494666 2.744973 3.479127 1.507720 2.204921 7 H 2.680637 2.531813 3.740948 2.141724 3.046805 8 H 3.316939 3.695317 4.204230 2.140317 2.427984 9 C 3.175186 3.113079 3.710900 3.257694 3.833997 10 H 3.113074 3.391581 3.438324 3.078284 3.366090 11 H 3.710903 3.438332 4.112898 4.090896 4.724525 12 C 3.257699 3.078292 4.090898 3.031482 3.758578 13 H 3.834011 3.366106 4.724537 3.758585 4.617730 14 C 3.339609 3.479027 4.251140 2.528338 3.054140 15 H 3.678032 4.069232 4.413747 2.732870 2.881263 16 H 4.298696 4.321204 5.263836 3.451244 3.959847 6 7 8 9 10 6 C 0.000000 7 H 1.083805 0.000000 8 H 1.084545 1.752222 0.000000 9 C 3.339607 3.678030 4.298695 0.000000 10 H 3.479024 4.069226 4.321202 1.073195 0.000000 11 H 4.251139 4.413746 5.263835 1.073755 1.823554 12 C 2.528339 2.732871 3.451244 1.316326 2.090884 13 H 3.054146 2.881272 3.959851 2.073374 3.040801 14 C 1.564166 2.171547 2.170460 2.494667 2.744974 15 H 2.171547 3.055058 2.510360 2.680639 2.531818 16 H 2.170460 2.510360 2.439269 3.316941 3.695319 11 12 13 14 15 11 H 0.000000 12 C 2.093202 0.000000 13 H 2.419365 1.076297 0.000000 14 C 3.479127 1.507720 2.204921 0.000000 15 H 3.740949 2.141725 3.046804 1.083805 0.000000 16 H 4.204230 2.140316 2.427980 1.084545 1.752222 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): 4.7630966 3.0990203 2.1296458 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8948281478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686841227 A.U. after 8 cycles Convg = 0.5559D-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 -0.004496200 -0.000742290 0.000070883 2 1 -0.000601932 0.000037694 -0.000116952 3 1 -0.000496763 -0.000165186 -0.000028750 4 6 -0.001352048 -0.000101717 0.000352028 5 1 -0.000005707 -0.000142829 -0.000029525 6 6 0.000807513 0.001002168 0.000896296 7 1 0.000085137 0.000216416 0.000193006 8 1 -0.000091927 -0.000103918 0.000226365 9 6 0.004497947 -0.000745379 -0.000066417 10 1 0.000599871 0.000038065 0.000113283 11 1 0.000497037 -0.000164816 0.000029118 12 6 0.001352244 -0.000100225 -0.000353066 13 1 0.000005425 -0.000142543 0.000029449 14 6 -0.000807333 0.001002074 -0.000896383 15 1 -0.000085124 0.000216442 -0.000192929 16 1 0.000091860 -0.000103955 -0.000226408 ------------------------------------------------------------------- Cartesian Forces: Max 0.004497947 RMS 0.001041591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030346 Magnitude of corrector gradient = 0.0073336215 Magnitude of analytic gradient = 0.0072163561 Magnitude of difference = 0.0016008853 Angle between gradients (degrees)= 12.6000 Pt 22 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: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31262 NET REACTION COORDINATE UP TO THIS POINT = 6.90469 # OF POINTS ALONG THE PATH = 22 # 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 0.31437 3 -0.00465 0.62861 4 -0.00965 0.94286 5 -0.01552 1.25710 6 -0.02167 1.57134 7 -0.02768 1.88556 8 -0.03326 2.19972 9 -0.03823 2.51378 10 -0.04256 2.82770 11 -0.04630 3.14157 12 -0.04955 3.45554 13 -0.05240 3.76967 14 -0.05491 4.08391 15 -0.05712 4.39820 16 -0.05908 4.71251 17 -0.06079 5.02678 18 -0.06230 5.34011 19 -0.06362 5.65191 20 -0.06479 5.96499 21 -0.06582 6.27851 22 -0.06673 6.59207 23 -0.06752 6.90469 -------------------------------------------------------------------------- Total number of points: 22 Total number of gradient calculations: 42 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 -1.553633 1.174579 0.326351 2 1 0 -1.103563 1.333749 1.287528 3 1 0 -2.053387 2.018664 -0.110362 4 6 0 -1.488702 0.010649 -0.285011 5 1 0 -1.937366 -0.109112 -1.255975 6 6 0 -0.740191 -1.182591 0.252697 7 1 0 -0.739829 -1.171322 1.336444 8 1 0 -1.217756 -2.101482 -0.069497 9 6 0 1.553744 1.174429 -0.326349 10 1 0 1.103688 1.333646 -1.287519 11 1 0 2.053584 2.018462 0.110363 12 6 0 1.488705 0.010502 0.285010 13 1 0 1.937367 -0.109309 1.255969 14 6 0 0.740076 -1.182663 -0.252698 15 1 0 0.739714 -1.171395 -1.336445 16 1 0 1.217550 -2.101602 0.069495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073200 0.000000 3 H 1.073756 1.823560 0.000000 4 C 1.316325 2.090886 2.093202 0.000000 5 H 2.073372 3.040804 2.419364 1.076296 0.000000 6 C 2.494666 2.744973 3.479127 1.507720 2.204921 7 H 2.680637 2.531813 3.740948 2.141724 3.046805 8 H 3.316939 3.695317 4.204230 2.140317 2.427984 9 C 3.175186 3.113079 3.710900 3.257694 3.833997 10 H 3.113074 3.391581 3.438324 3.078284 3.366090 11 H 3.710903 3.438332 4.112898 4.090896 4.724525 12 C 3.257699 3.078292 4.090898 3.031482 3.758578 13 H 3.834011 3.366106 4.724537 3.758585 4.617730 14 C 3.339609 3.479027 4.251140 2.528338 3.054140 15 H 3.678032 4.069232 4.413747 2.732870 2.881263 16 H 4.298696 4.321204 5.263836 3.451244 3.959847 6 7 8 9 10 6 C 0.000000 7 H 1.083805 0.000000 8 H 1.084545 1.752222 0.000000 9 C 3.339607 3.678030 4.298695 0.000000 10 H 3.479024 4.069226 4.321202 1.073195 0.000000 11 H 4.251139 4.413746 5.263835 1.073755 1.823554 12 C 2.528339 2.732871 3.451244 1.316326 2.090884 13 H 3.054146 2.881272 3.959851 2.073374 3.040801 14 C 1.564166 2.171547 2.170460 2.494667 2.744974 15 H 2.171547 3.055058 2.510360 2.680639 2.531818 16 H 2.170460 2.510360 2.439269 3.316941 3.695319 11 12 13 14 15 11 H 0.000000 12 C 2.093202 0.000000 13 H 2.419365 1.076297 0.000000 14 C 3.479127 1.507720 2.204921 0.000000 15 H 3.740949 2.141725 3.046804 1.083805 0.000000 16 H 4.204230 2.140316 2.427980 1.084545 1.752222 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): 4.7630966 3.0990203 2.1296458 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16667 -11.16657 -11.16453 -11.16438 -11.15272 Alpha occ. eigenvalues -- -11.15243 -1.09868 -1.04136 -0.97367 -0.86527 Alpha occ. eigenvalues -- -0.75529 -0.74832 -0.65508 -0.63524 -0.60053 Alpha occ. eigenvalues -- -0.57636 -0.55609 -0.51590 -0.51183 -0.46662 Alpha occ. eigenvalues -- -0.46416 -0.36060 -0.34765 Alpha virt. eigenvalues -- 0.18840 0.19201 0.29185 0.29356 0.31061 Alpha virt. eigenvalues -- 0.33091 0.33171 0.35963 0.36529 0.37716 Alpha virt. eigenvalues -- 0.38556 0.38838 0.44421 0.50580 0.52714 Alpha virt. eigenvalues -- 0.58922 0.60195 0.86285 0.87187 0.92846 Alpha virt. eigenvalues -- 0.92874 0.96525 1.02620 1.04730 1.04879 Alpha virt. eigenvalues -- 1.07347 1.08976 1.11914 1.13188 1.18376 Alpha virt. eigenvalues -- 1.20082 1.22138 1.29764 1.31304 1.34741 Alpha virt. eigenvalues -- 1.34912 1.37335 1.39567 1.40737 1.45081 Alpha virt. eigenvalues -- 1.45432 1.55407 1.55727 1.62291 1.68396 Alpha virt. eigenvalues -- 1.75590 1.80447 1.97683 2.14033 2.35425 Alpha virt. eigenvalues -- 2.52355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191867 0.399664 0.395593 0.538588 -0.042218 -0.087066 2 H 0.399664 0.464065 -0.021844 -0.053579 0.002290 -0.002181 3 H 0.395593 -0.021844 0.471331 -0.050976 -0.002182 0.002572 4 C 0.538588 -0.053579 -0.050976 5.297465 0.401897 0.280017 5 H -0.042218 0.002290 -0.002182 0.401897 0.460233 -0.038634 6 C -0.087066 -0.002181 0.002572 0.280017 -0.038634 5.450503 7 H 0.000549 0.001876 0.000026 -0.047788 0.002105 0.391683 8 H 0.002578 0.000040 -0.000054 -0.043694 -0.001882 0.387660 9 C -0.003133 0.000745 0.000253 -0.002503 -0.000021 -0.000294 10 H 0.000745 0.000042 0.000027 0.000953 0.000069 -0.000042 11 H 0.000253 0.000027 -0.000003 0.000043 0.000000 -0.000059 12 C -0.002503 0.000953 0.000043 -0.008539 0.000076 -0.093664 13 H -0.000021 0.000069 0.000000 0.000076 0.000003 0.001011 14 C -0.000294 -0.000042 -0.000059 -0.093664 0.001011 0.242455 15 H 0.000323 0.000023 0.000000 -0.001699 0.000819 -0.042325 16 H -0.000044 0.000000 0.000001 0.003876 -0.000042 -0.041305 7 8 9 10 11 12 1 C 0.000549 0.002578 -0.003133 0.000745 0.000253 -0.002503 2 H 0.001876 0.000040 0.000745 0.000042 0.000027 0.000953 3 H 0.000026 -0.000054 0.000253 0.000027 -0.000003 0.000043 4 C -0.047788 -0.043694 -0.002503 0.000953 0.000043 -0.008539 5 H 0.002105 -0.001882 -0.000021 0.000069 0.000000 0.000076 6 C 0.391683 0.387660 -0.000294 -0.000042 -0.000059 -0.093664 7 H 0.496740 -0.023596 0.000323 0.000023 0.000000 -0.001699 8 H -0.023596 0.502229 -0.000044 0.000000 0.000001 0.003876 9 C 0.000323 -0.000044 5.191867 0.399664 0.395593 0.538589 10 H 0.000023 0.000000 0.399664 0.464064 -0.021844 -0.053579 11 H 0.000000 0.000001 0.395593 -0.021844 0.471331 -0.050976 12 C -0.001699 0.003876 0.538589 -0.053579 -0.050976 5.297464 13 H 0.000819 -0.000042 -0.042218 0.002290 -0.002182 0.401897 14 C -0.042325 -0.041305 -0.087066 -0.002181 0.002572 0.280017 15 H 0.002875 -0.001063 0.000549 0.001876 0.000026 -0.047788 16 H -0.001063 -0.001332 0.002578 0.000040 -0.000054 -0.043694 13 14 15 16 1 C -0.000021 -0.000294 0.000323 -0.000044 2 H 0.000069 -0.000042 0.000023 0.000000 3 H 0.000000 -0.000059 0.000000 0.000001 4 C 0.000076 -0.093664 -0.001699 0.003876 5 H 0.000003 0.001011 0.000819 -0.000042 6 C 0.001011 0.242455 -0.042325 -0.041305 7 H 0.000819 -0.042325 0.002875 -0.001063 8 H -0.000042 -0.041305 -0.001063 -0.001332 9 C -0.042218 -0.087066 0.000549 0.002578 10 H 0.002290 -0.002181 0.001876 0.000040 11 H -0.002182 0.002572 0.000026 -0.000054 12 C 0.401897 0.280017 -0.047788 -0.043694 13 H 0.460233 -0.038634 0.002105 -0.001882 14 C -0.038634 5.450504 0.391683 0.387660 15 H 0.002105 0.391683 0.496740 -0.023596 16 H -0.001882 0.387660 -0.023596 0.502229 Mulliken atomic charges: 1 1 C -0.394881 2 H 0.207853 3 H 0.205272 4 C -0.220473 5 H 0.216476 6 C -0.450329 7 H 0.219452 8 H 0.216630 9 C -0.394881 10 H 0.207854 11 H 0.205272 12 C -0.220473 13 H 0.216476 14 C -0.450329 15 H 0.219452 16 H 0.216630 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018244 4 C -0.003997 6 C -0.014247 9 C 0.018245 12 C -0.003998 14 C -0.014247 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.855953 2 H 0.323965 3 H 0.574178 4 C -0.486493 5 H 0.492695 6 C -0.948209 7 H 0.392240 8 H 0.507576 9 C -0.855953 10 H 0.323966 11 H 0.574178 12 C -0.486496 13 H 0.492698 14 C -0.948209 15 H 0.392240 16 H 0.507576 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042191 2 H 0.000000 3 H 0.000000 4 C 0.006203 5 H 0.000000 6 C -0.048393 7 H 0.000000 8 H 0.000000 9 C 0.042191 10 H 0.000000 11 H 0.000000 12 C 0.006201 13 H 0.000000 14 C -0.048393 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 637.6104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2284 Z= 0.0000 Tot= 0.2284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1697 YY= -36.8264 ZZ= -37.4124 XY= 0.0003 XZ= 2.3994 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3669 YY= 1.9764 ZZ= 1.3905 XY= 0.0003 XZ= 2.3994 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 2.2117 ZZZ= 0.0000 XYY= -0.0001 XXY= 1.8851 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3249 YYZ= 0.0000 XYZ= -0.2495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -508.2431 YYYY= -303.1585 ZZZZ= -90.5113 XXXY= 0.0074 XXXZ= 26.5541 YYYX= 0.0028 YYYZ= -0.0008 ZZZX= 10.4572 ZZZY= -0.0006 XXYY= -119.6025 XXZZ= -92.5693 YYZZ= -68.2113 XXYZ= -0.0009 YYXZ= 4.8380 ZZXY= 0.0012 N-N= 2.248948281478D+02 E-N=-9.881836583874D+02 KE= 2.313002302925D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.163 0.001 62.031 5.860 0.000 46.105 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004496200 -0.000742290 0.000070883 2 1 -0.000601932 0.000037694 -0.000116952 3 1 -0.000496763 -0.000165186 -0.000028750 4 6 -0.001352048 -0.000101717 0.000352028 5 1 -0.000005707 -0.000142829 -0.000029525 6 6 0.000807513 0.001002168 0.000896296 7 1 0.000085137 0.000216416 0.000193006 8 1 -0.000091927 -0.000103918 0.000226365 9 6 0.004497947 -0.000745379 -0.000066417 10 1 0.000599871 0.000038065 0.000113283 11 1 0.000497037 -0.000164816 0.000029118 12 6 0.001352244 -0.000100225 -0.000353066 13 1 0.000005425 -0.000142543 0.000029449 14 6 -0.000807333 0.001002074 -0.000896383 15 1 -0.000085124 0.000216442 -0.000192929 16 1 0.000091860 -0.000103955 -0.000226408 ------------------------------------------------------------------- Cartesian Forces: Max 0.004497947 RMS 0.001041591 This type of calculation cannot be archived. THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 4 minutes 21.6 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 22 18:06:18 2010.