Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-854.inp" -scrdir="/Users/pah111/Documents/Physical computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 878. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 22-Oct-2013 ****************************************** %chk=chair_opt_IRC1.chk ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 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=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ---------------- Chair_TS_opt_irc ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41258 -0.00066 -0.27768 H 1.8044 -0.00116 -1.27964 C 0.97658 -1.20643 0.2571 H 1.29975 -2.12642 -0.19782 H 0.82217 -1.2777 1.31778 C 0.97779 1.20587 0.2564 H 1.30161 2.12516 -0.19943 H 0.82392 1.27817 1.3171 C -1.41259 0.00037 0.27766 H -1.80446 0.00016 1.27961 C -0.97684 1.20657 -0.2564 H -1.30012 2.12612 0.19932 H -0.82297 1.2787 -1.31711 C -0.9775 -1.20577 -0.2571 H -1.30143 -2.12538 0.19803 H -0.82293 -1.2774 -1.31777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412577 -0.000665 -0.277680 2 1 0 1.804397 -0.001158 -1.279641 3 6 0 0.976579 -1.206425 0.257098 4 1 0 1.299749 -2.126419 -0.197822 5 1 0 0.822167 -1.277703 1.317780 6 6 0 0.977786 1.205868 0.256405 7 1 0 1.301607 2.125162 -0.199425 8 1 0 0.823921 1.278170 1.317101 9 6 0 -1.412594 0.000372 0.277662 10 1 0 -1.804461 0.000160 1.279608 11 6 0 -0.976839 1.206573 -0.256396 12 1 0 -1.300116 2.126116 0.199320 13 1 0 -0.822971 1.278700 -1.317107 14 6 0 -0.977498 -1.205765 -0.257101 15 1 0 -1.301428 -2.125377 0.198034 16 1 0 -0.822934 -1.277400 -1.317766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389223 2.121207 0.000000 4 H 2.130244 2.437568 1.076002 0.000000 5 H 2.127182 3.056295 1.074230 1.801514 0.000000 6 C 1.389249 2.121235 2.412294 3.378479 2.705339 7 H 2.130159 2.437397 3.378392 4.251582 3.756496 8 H 2.127266 3.056319 2.705573 3.756678 2.555873 9 C 2.879235 3.574105 2.676738 3.479386 2.776594 10 H 3.574141 4.424208 3.199305 4.042432 2.921226 11 C 2.677159 3.200144 3.146756 4.036721 3.447619 12 H 3.479860 4.043591 4.036398 5.000107 4.164255 13 H 2.777562 2.922756 3.448527 4.165762 4.022971 14 C 2.676779 3.199314 2.020598 2.457025 2.392534 15 H 3.479444 4.042522 2.457087 2.631126 2.545984 16 H 2.776570 2.921150 2.392380 2.545760 3.106841 6 7 8 9 10 6 C 0.000000 7 H 1.075984 0.000000 8 H 1.074234 1.801508 0.000000 9 C 2.677236 3.479832 2.777624 0.000000 10 H 3.200247 4.043616 2.922859 1.075852 0.000000 11 C 2.020773 2.457309 2.392437 1.389252 2.121250 12 H 2.457429 2.632102 2.545580 2.130158 2.437432 13 H 2.392482 2.545494 3.106654 2.127220 3.056291 14 C 3.146872 4.036424 3.448645 1.389261 2.121226 15 H 4.036759 5.000085 4.165759 2.130143 2.437366 16 H 3.447786 4.164347 4.023132 2.127391 3.056454 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074236 1.801480 0.000000 14 C 2.412338 3.378436 2.705560 0.000000 15 H 3.378425 4.251493 3.756636 1.075995 0.000000 16 H 2.705608 3.756750 2.556100 1.074259 1.801575 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): 4.5907858 4.0330817 2.4714394 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7541932420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. 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. SCF Done: E(RHF) = -231.619322405 A.U. after 11 cycles NFock= 11 Conv=0.31D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 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-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -1.10052 -1.03227 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65470 -0.63084 -0.60682 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50753 -0.50300 Alpha occ. eigenvalues -- -0.47899 -0.33706 -0.28109 Alpha virt. eigenvalues -- 0.14418 0.20670 0.28002 0.28798 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34107 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41868 0.53031 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88003 0.88841 0.89367 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14689 1.20026 Alpha virt. eigenvalues -- 1.26118 1.28953 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40628 1.41955 1.43378 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61266 1.62742 1.67683 Alpha virt. eigenvalues -- 1.77719 1.95826 2.00050 2.28245 2.30796 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303701 0.407687 0.438417 -0.044467 -0.049752 0.438488 2 H 0.407687 0.468729 -0.042379 -0.002377 0.002275 -0.042370 3 C 0.438417 -0.042379 5.373123 0.387643 0.397084 -0.112859 4 H -0.044467 -0.002377 0.387643 0.471735 -0.024070 0.003385 5 H -0.049752 0.002275 0.397084 -0.024070 0.474394 0.000556 6 C 0.438488 -0.042370 -0.112859 0.003385 0.000556 5.372930 7 H -0.044488 -0.002379 0.003386 -0.000062 -0.000042 0.387647 8 H -0.049741 0.002274 0.000555 -0.000042 0.001856 0.397083 9 C -0.052618 0.000010 -0.055804 0.001083 -0.006387 -0.055729 10 H 0.000010 0.000004 0.000214 -0.000016 0.000398 0.000219 11 C -0.055743 0.000219 -0.018460 0.000187 0.000461 0.093320 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010541 13 H -0.006377 0.000396 0.000460 -0.000011 -0.000005 -0.020981 14 C -0.055800 0.000214 0.093359 -0.010563 -0.020984 -0.018455 15 H 0.001083 -0.000016 -0.010556 -0.000292 -0.000561 0.000187 16 H -0.006388 0.000398 -0.020996 -0.000562 0.000958 0.000461 7 8 9 10 11 12 1 C -0.044488 -0.049741 -0.052618 0.000010 -0.055743 0.001082 2 H -0.002379 0.002274 0.000010 0.000004 0.000219 -0.000016 3 C 0.003386 0.000555 -0.055804 0.000214 -0.018460 0.000187 4 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 0.000000 5 H -0.000042 0.001856 -0.006387 0.000398 0.000461 -0.000011 6 C 0.387647 0.397083 -0.055729 0.000219 0.093320 -0.010541 7 H 0.471775 -0.024077 0.001082 -0.000016 -0.010545 -0.000291 8 H -0.024077 0.474387 -0.006376 0.000396 -0.020982 -0.000563 9 C 0.001082 -0.006376 5.303674 0.407690 0.438466 -0.044485 10 H -0.000016 0.000396 0.407690 0.468725 -0.042371 -0.002379 11 C -0.010545 -0.020982 0.438466 -0.042371 5.372973 0.387646 12 H -0.000291 -0.000563 -0.044485 -0.002379 0.387646 0.471786 13 H -0.000563 0.000957 -0.049748 0.002275 0.397084 -0.024081 14 C 0.000187 0.000460 0.438433 -0.042380 -0.112847 0.003386 15 H 0.000000 -0.000011 -0.044488 -0.002377 0.003386 -0.000062 16 H -0.000011 -0.000005 -0.049717 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006377 -0.055800 0.001083 -0.006388 2 H 0.000396 0.000214 -0.000016 0.000398 3 C 0.000460 0.093359 -0.010556 -0.020996 4 H -0.000011 -0.010563 -0.000292 -0.000562 5 H -0.000005 -0.020984 -0.000561 0.000958 6 C -0.020981 -0.018455 0.000187 0.000461 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049748 0.438433 -0.044488 -0.049717 10 H 0.002275 -0.042380 -0.002377 0.002274 11 C 0.397084 -0.112847 0.003386 0.000558 12 H -0.024081 0.003386 -0.000062 -0.000042 13 H 0.474407 0.000553 -0.000042 0.001855 14 C 0.000553 5.373093 0.387640 0.397079 15 H -0.000042 0.387640 0.471749 -0.024065 16 H 0.001855 0.397079 -0.024065 0.474365 Mulliken charges: 1 1 C -0.225094 2 H 0.207332 3 C -0.433374 4 H 0.218429 5 H 0.223828 6 C -0.433341 7 H 0.218396 8 H 0.223829 9 C -0.225084 10 H 0.207336 11 C -0.433353 12 H 0.218385 13 H 0.223822 14 C -0.433375 15 H 0.218427 16 H 0.223838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017762 3 C 0.008883 6 C 0.008884 9 C -0.017748 11 C 0.008854 14 C 0.008890 APT charges: 1 1 C -0.373774 2 H 0.467492 3 C -0.980129 4 H 0.531919 5 H 0.401400 6 C -0.980313 7 H 0.531848 8 H 0.401553 9 C -0.373758 10 H 0.467503 11 C -0.980372 12 H 0.531878 13 H 0.401554 14 C -0.980102 15 H 0.531874 16 H 0.401426 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093717 3 C -0.046810 6 C -0.046912 9 C 0.093746 11 C -0.046940 14 C -0.046802 Electronic spatial extent (au): = 569.9197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6419 ZZ= -36.8761 XY= 0.0032 XZ= -2.0251 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3223 ZZ= 2.0882 XY= 0.0032 XZ= -2.0251 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0045 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0007 XXZ= 0.0011 XZZ= 0.0003 YZZ= 0.0017 YYZ= -0.0004 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7046 YYYY= -308.2114 ZZZZ= -86.4957 XXXY= 0.0218 XXXZ= -13.2389 YYYX= 0.0048 YYYZ= 0.0041 ZZZX= -2.6529 ZZZY= 0.0021 XXYY= -111.4948 XXZZ= -73.4698 YYZZ= -68.8234 XXYZ= 0.0006 YYXZ= -4.0264 ZZXY= 0.0010 N-N= 2.317541932420D+02 E-N=-1.001849156758D+03 KE= 2.312266281879D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.865 0.003 69.196 -7.395 0.004 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004229 0.000031850 -0.000040154 2 1 -0.000005714 0.000000227 -0.000005770 3 6 -0.000026536 -0.000039165 0.000000251 4 1 0.000016544 0.000016384 0.000005154 5 1 -0.000011812 -0.000014075 0.000006120 6 6 -0.000022397 -0.000005081 0.000008497 7 1 0.000010897 0.000002302 0.000006150 8 1 -0.000013064 0.000003220 0.000003172 9 6 0.000022818 0.000014456 0.000009272 10 1 0.000005417 -0.000002195 0.000001404 11 6 -0.000004280 -0.000008922 -0.000024452 12 1 -0.000000571 0.000002765 0.000001591 13 1 0.000021521 0.000005803 -0.000001758 14 6 0.000034868 -0.000009485 0.000029390 15 1 -0.000010446 -0.000000383 -0.000016685 16 1 -0.000013016 0.000002299 0.000017818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040154 RMS 0.000015780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412579 0.006280 -0.277683 2 1 0 1.804390 0.001726 -1.279646 3 6 0 0.953802 -1.209898 0.253871 4 1 0 1.299860 -2.125303 -0.195648 5 1 0 0.832683 -1.280100 1.320579 6 6 0 1.000562 1.202378 0.259620 7 1 0 1.301524 2.126277 -0.201588 8 1 0 0.813365 1.275776 1.314300 9 6 0 -1.412593 0.007318 0.277667 10 1 0 -1.804450 0.003044 1.279617 11 6 0 -0.999618 1.203100 -0.259610 12 1 0 -1.300035 2.127233 0.201485 13 1 0 -0.812421 1.276300 -1.314305 14 6 0 -0.954725 -1.209255 -0.253873 15 1 0 -1.301530 -2.124261 0.195863 16 1 0 -0.833456 -1.279788 -1.320570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.404321 2.131481 0.000000 4 H 2.136137 2.440052 1.076935 0.000000 5 H 2.132017 3.057526 1.075855 1.797657 0.000000 6 C 1.374447 2.111172 2.412737 3.371989 2.704906 7 H 2.124267 2.434913 3.385029 4.251584 3.760347 8 H 2.122519 3.055142 2.706069 3.752860 2.555957 9 C 2.879238 3.574106 2.661204 3.482744 2.790408 10 H 3.574139 4.424201 3.182977 4.042649 2.933020 11 C 2.692842 3.216556 3.146757 4.045981 3.467075 12 H 3.476538 4.043388 4.027279 5.000123 4.172622 13 H 2.763722 2.910917 3.429272 4.157406 4.022955 14 C 2.661244 3.182986 1.974913 2.434273 2.383012 15 H 3.482792 4.042732 2.434326 2.630686 2.555867 16 H 2.790386 2.932948 2.382864 2.555656 3.122770 6 7 8 9 10 6 C 0.000000 7 H 1.075583 0.000000 8 H 1.073675 1.805427 0.000000 9 C 2.692919 3.476507 2.763780 0.000000 10 H 3.216658 4.043410 2.911014 1.075860 0.000000 11 C 2.066476 2.480096 2.401954 1.374449 2.111187 12 H 2.480218 2.632599 2.535704 2.124267 2.434950 13 H 2.402002 2.535619 3.090752 2.122474 3.055116 14 C 3.146871 4.027302 3.429385 1.404360 2.131500 15 H 4.046013 5.000093 4.157395 2.136038 2.439853 16 H 3.467243 4.172714 4.023117 2.132231 3.057690 11 12 13 14 15 11 C 0.000000 12 H 1.075584 0.000000 13 H 1.073677 1.805402 0.000000 14 C 2.412780 3.385076 2.706058 0.000000 15 H 3.371935 4.251498 3.752819 1.076927 0.000000 16 H 2.705177 3.760604 2.556183 1.075884 1.797720 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): 4.5907020 4.0322408 2.4711070 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7530933718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= -0.000001 0.000018 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. 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. SCF Done: E(RHF) = -231.620551981 A.U. after 10 cycles NFock= 10 Conv=0.78D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057166 0.003585626 -0.000394396 2 1 0.000043821 0.000133675 0.000008793 3 6 -0.012706660 -0.002372805 -0.001548706 4 1 0.000012912 0.000210002 0.000171164 5 1 0.000386711 -0.000081627 -0.000246385 6 6 0.012526756 -0.001235499 0.002198933 7 1 0.000070591 -0.000087706 -0.000004287 8 1 -0.000506232 -0.000156875 -0.000494456 9 6 -0.000036641 0.003568892 0.000363959 10 1 -0.000043930 0.000131315 -0.000013078 11 6 -0.012554396 -0.001229667 -0.002214972 12 1 -0.000060288 -0.000087072 0.000012095 13 1 0.000514484 -0.000154526 0.000495716 14 6 0.012713789 -0.002351978 0.001578246 15 1 -0.000006317 0.000193104 -0.000182681 16 1 -0.000411766 -0.000064859 0.000270057 ------------------------------------------------------------------- Cartesian Forces: Max 0.012713789 RMS 0.003802632 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006108 at pt 1 Maximum DWI gradient std dev = 0.024462928 at pt 21 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 1.412520 0.012824 -0.278153 2 1 0 1.805927 0.004421 -1.279432 3 6 0 0.930852 -1.213790 0.250486 4 1 0 1.300547 -2.123876 -0.193054 5 1 0 0.840548 -1.282229 1.321548 6 6 0 1.023284 1.199697 0.262999 7 1 0 1.304039 2.127187 -0.202531 8 1 0 0.801851 1.273070 1.310159 9 6 0 -1.412522 0.013856 0.278129 10 1 0 -1.805976 0.005759 1.279392 11 6 0 -1.022367 1.200434 -0.263010 12 1 0 -1.302461 2.128135 0.202502 13 1 0 -0.800854 1.273639 -1.310166 14 6 0 -0.931765 -1.213142 -0.250455 15 1 0 -1.302130 -2.122922 0.193151 16 1 0 -0.841504 -1.281728 -1.321515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.419876 2.142532 0.000000 4 H 2.141324 2.442391 1.077802 0.000000 5 H 2.136201 3.058189 1.077039 1.792759 0.000000 6 C 1.361256 2.102453 2.415289 3.366154 2.704418 7 H 2.118494 2.432641 3.392141 4.251075 3.763211 8 H 2.117515 3.053461 2.706294 3.748012 2.555618 9 C 2.879291 3.575542 2.645615 3.486065 2.800872 10 H 3.575572 4.426446 3.167992 4.043999 2.943600 11 C 2.709119 3.234627 3.147574 4.056089 3.484952 12 H 3.475154 4.045784 4.019758 5.001171 4.180351 13 H 2.748406 2.899512 3.409068 4.148124 4.019028 14 C 2.645645 3.167998 1.928804 2.411628 2.370034 15 H 3.486096 4.044021 2.411641 2.631175 2.563418 16 H 2.800910 2.943610 2.370031 2.563399 3.132903 6 7 8 9 10 6 C 0.000000 7 H 1.075072 0.000000 8 H 1.072828 1.808297 0.000000 9 C 2.709169 3.475184 2.748482 0.000000 10 H 3.234695 4.045831 2.899619 1.075825 0.000000 11 C 2.112197 2.504934 2.409960 1.361256 2.102449 12 H 2.504944 2.637782 2.527087 2.118493 2.432633 13 H 2.409937 2.527048 3.071606 2.117516 3.053457 14 C 3.147641 4.019815 3.409134 1.419877 2.142521 15 H 4.056134 5.001210 4.148157 2.141314 2.442348 16 H 3.485052 4.180452 4.019119 2.136226 3.058194 11 12 13 14 15 11 C 0.000000 12 H 1.075074 0.000000 13 H 1.072830 1.808297 0.000000 14 C 2.415308 3.392155 2.706327 0.000000 15 H 3.366161 4.251068 3.748048 1.077802 0.000000 16 H 2.704491 3.763280 2.555715 1.077043 1.792763 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): 4.5883376 4.0301278 2.4693609 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7390506846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000001 0.000011 -0.000001 Rot= 1.000000 -0.000002 0.000048 0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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. SCF Done: E(RHF) = -231.623976536 A.U. after 10 cycles NFock= 10 Conv=0.66D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.64D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002066 0.005636373 -0.000700875 2 1 0.000162135 0.000214814 0.000034500 3 6 -0.022917512 -0.003821853 -0.003368404 4 1 -0.000087221 0.000256107 0.000247979 5 1 0.000529915 -0.000136657 -0.000223497 6 6 0.022685008 -0.001879453 0.003950437 7 1 0.000352498 -0.000017673 0.000006107 8 1 -0.000832884 -0.000256617 -0.000677073 9 6 0.000002228 0.005637086 0.000703843 10 1 -0.000161593 0.000215614 -0.000033888 11 6 -0.022690703 -0.001860848 -0.003955330 12 1 -0.000351641 -0.000018502 -0.000006230 13 1 0.000831963 -0.000257051 0.000678269 14 6 0.022918795 -0.003832156 0.003365815 15 1 0.000087877 0.000254977 -0.000248475 16 1 -0.000530931 -0.000134163 0.000226821 ------------------------------------------------------------------- Cartesian Forces: Max 0.022918795 RMS 0.006829025 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017081 at pt 18 Maximum DWI gradient std dev = 0.017198397 at pt 24 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62862 # 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 1.412450 0.018406 -0.278845 2 1 0 1.808398 0.006590 -1.279034 3 6 0 0.907758 -1.217461 0.246816 4 1 0 1.299409 -2.122330 -0.190742 5 1 0 0.845818 -1.283914 1.321247 6 6 0 1.046213 1.197760 0.266692 7 1 0 1.309895 2.128023 -0.202401 8 1 0 0.791558 1.270462 1.305574 9 6 0 -1.412447 0.019439 0.278823 10 1 0 -1.808442 0.007934 1.278998 11 6 0 -1.045301 1.198514 -0.266706 12 1 0 -1.308311 2.128975 0.202373 13 1 0 -0.790568 1.271024 -1.305581 14 6 0 -0.908672 -1.216825 -0.246785 15 1 0 -1.300985 -2.121379 0.190832 16 1 0 -0.846778 -1.283393 -1.321211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.434713 2.153525 0.000000 4 H 2.145528 2.444535 1.078719 0.000000 5 H 2.139486 3.058336 1.078264 1.787399 0.000000 6 C 1.350043 2.095014 2.419268 3.361005 2.703877 7 H 2.113491 2.430663 3.399379 4.250382 3.765393 8 H 2.112708 3.051481 2.706332 3.742715 2.555001 9 C 2.879417 3.577838 2.629505 3.487382 2.808049 10 H 3.577866 4.430018 3.153527 4.044367 2.952245 11 C 2.726416 3.254088 3.148822 4.065888 3.501482 12 H 3.476869 4.051291 4.013922 5.002833 4.188074 13 H 2.734324 2.890350 3.389219 4.138324 4.013190 14 C 2.629530 3.153530 1.882301 2.387196 2.354030 15 H 3.487407 4.044381 2.387205 2.628241 2.566700 16 H 2.808082 2.952252 2.354029 2.566690 3.138067 6 7 8 9 10 6 C 0.000000 7 H 1.074694 0.000000 8 H 1.072105 1.810545 0.000000 9 C 2.726463 3.476903 2.734395 0.000000 10 H 3.254151 4.051338 2.890446 1.075776 0.000000 11 C 2.158459 2.532799 2.418944 1.350044 2.095010 12 H 2.532801 2.649310 2.522607 2.113488 2.430651 13 H 2.418920 2.522577 3.053073 2.112709 3.051477 14 C 3.148881 4.013977 3.389276 1.434713 2.153517 15 H 4.065929 5.002873 4.138353 2.145522 2.444502 16 H 3.501567 4.188166 4.013268 2.139500 3.058335 11 12 13 14 15 11 C 0.000000 12 H 1.074694 0.000000 13 H 1.072105 1.810543 0.000000 14 C 2.419282 3.399387 2.706361 0.000000 15 H 3.361012 4.250375 3.742750 1.078720 0.000000 16 H 2.703934 3.765445 2.555084 1.078264 1.787400 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): 4.5849836 4.0261330 2.4664910 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7170720740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. 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. SCF Done: E(RHF) = -231.628971695 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 6.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.87D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102412 0.006012562 -0.001175602 2 1 0.000313799 0.000203802 0.000058586 3 6 -0.029386635 -0.004489670 -0.004783951 4 1 -0.000287066 0.000273172 0.000259929 5 1 0.000354795 -0.000152227 -0.000301877 6 6 0.029236431 -0.001592130 0.005336719 7 1 0.000881667 0.000032553 0.000126505 8 1 -0.000923278 -0.000292483 -0.000777371 9 6 0.000106690 0.006014130 0.001178641 10 1 -0.000313232 0.000204365 -0.000058171 11 6 -0.029240940 -0.001569865 -0.005339412 12 1 -0.000881376 0.000033261 -0.000126504 13 1 0.000922554 -0.000293117 0.000777125 14 6 0.029386215 -0.004506477 0.004784014 15 1 0.000287910 0.000272848 -0.000260508 16 1 -0.000355123 -0.000150724 0.000301876 ------------------------------------------------------------------- Cartesian Forces: Max 0.029386635 RMS 0.008739464 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017508 at pt 28 Maximum DWI gradient std dev = 0.010877825 at pt 25 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 = 0.94287 # 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 1.412295 0.022880 -0.279791 2 1 0 1.811847 0.007987 -1.278454 3 6 0 0.884681 -1.220781 0.242828 4 1 0 1.296156 -2.120770 -0.188864 5 1 0 0.847844 -1.285250 1.319697 6 6 0 1.069331 1.196592 0.270739 7 1 0 1.320298 2.128834 -0.200785 8 1 0 0.783071 1.268158 1.300844 9 6 0 -1.412289 0.023914 0.279772 10 1 0 -1.811887 0.009336 1.278421 11 6 0 -1.068423 1.197363 -0.270754 12 1 0 -1.318712 2.129794 0.200756 13 1 0 -0.782087 1.268713 -1.300853 14 6 0 -0.885596 -1.220158 -0.242797 15 1 0 -1.297726 -2.119822 0.188950 16 1 0 -0.848806 -1.284718 -1.319662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.448516 2.164209 0.000000 4 H 2.148719 2.446375 1.079653 0.000000 5 H 2.142001 3.058128 1.079426 1.781807 0.000000 6 C 1.341009 2.089045 2.424575 3.356721 2.703499 7 H 2.109442 2.429194 3.406827 4.249690 3.767100 8 H 2.108328 3.049457 2.706388 3.737288 2.554298 9 C 2.879477 3.580974 2.612796 3.486397 2.811325 10 H 3.580999 4.434981 3.139605 4.043539 2.958348 11 C 2.744714 3.275062 3.150524 4.075285 3.516387 12 H 3.482587 4.060853 4.010370 5.005661 4.196250 13 H 2.722128 2.884168 3.370259 4.128464 4.005831 14 C 2.612817 3.139606 1.835678 2.360943 2.334617 15 H 3.486417 4.043549 2.360949 2.621253 2.564872 16 H 2.811356 2.958354 2.334618 2.564868 3.137648 6 7 8 9 10 6 C 0.000000 7 H 1.074427 0.000000 8 H 1.071533 1.812254 0.000000 9 C 2.744758 3.482622 2.722193 0.000000 10 H 3.275121 4.060899 2.884257 1.075728 0.000000 11 C 2.205268 2.564862 2.429601 1.341010 2.089041 12 H 2.564862 2.669384 2.523906 2.109439 2.429182 13 H 2.429579 2.523882 3.036206 2.108330 3.049454 14 C 3.150577 4.010421 3.370310 1.448516 2.164203 15 H 4.075322 5.005698 4.128490 2.148715 2.446349 16 H 3.516464 4.196336 4.005902 2.142012 3.058126 11 12 13 14 15 11 C 0.000000 12 H 1.074428 0.000000 13 H 1.071533 1.812252 0.000000 14 C 2.424586 3.406833 2.706414 0.000000 15 H 3.356728 4.249684 3.737321 1.079653 0.000000 16 H 2.703547 3.767144 2.554372 1.079426 1.781807 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): 4.5807751 4.0199846 2.4624859 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6844069748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 0.000006 0.000000 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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. SCF Done: E(RHF) = -231.634839428 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278248 0.005139911 -0.001601290 2 1 0.000461709 0.000112984 0.000086951 3 6 -0.032039377 -0.004338136 -0.005702461 4 1 -0.000571632 0.000262791 0.000217423 5 1 0.000001750 -0.000127098 -0.000401156 6 6 0.032427739 -0.000863101 0.006269273 7 1 0.001564220 0.000067220 0.000311029 8 1 -0.000774766 -0.000258638 -0.000796201 9 6 0.000281929 0.005141143 0.001603980 10 1 -0.000461285 0.000113518 -0.000086591 11 6 -0.032431113 -0.000838451 -0.006271352 12 1 -0.001564003 0.000068495 -0.000311145 13 1 0.000774107 -0.000259307 0.000795998 14 6 0.032038595 -0.004357512 0.005702269 15 1 0.000572278 0.000262344 -0.000217858 16 1 -0.000001901 -0.000126164 0.000401131 ------------------------------------------------------------------- Cartesian Forces: Max 0.032431113 RMS 0.009581666 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014764 at pt 33 Maximum DWI gradient std dev = 0.007879664 at pt 25 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 = 0.31423 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 1.412015 0.026228 -0.280959 2 1 0 1.816278 0.008363 -1.277639 3 6 0 0.861955 -1.223612 0.238586 4 1 0 1.290550 -2.119323 -0.187511 5 1 0 0.846563 -1.286175 1.317119 6 6 0 1.092698 1.196080 0.275121 7 1 0 1.336182 2.129571 -0.197487 8 1 0 0.776976 1.266433 1.296211 9 6 0 -1.412007 0.027262 0.280941 10 1 0 -1.816315 0.009717 1.277609 11 6 0 -1.091791 1.196869 -0.275138 12 1 0 -1.334594 2.130544 0.197457 13 1 0 -0.775997 1.266983 -1.296222 14 6 0 -0.862870 -1.223003 -0.238555 15 1 0 -1.292115 -2.118379 0.187593 16 1 0 -0.847526 -1.285637 -1.317085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075695 0.000000 3 C 1.461024 2.174266 0.000000 4 H 2.151017 2.447820 1.080533 0.000000 5 H 2.143826 3.057605 1.080456 1.776280 0.000000 6 C 1.334070 2.084539 2.430943 3.353367 2.703318 7 H 2.106364 2.428321 3.414511 4.249151 3.768431 8 H 2.104483 3.047556 2.706680 3.732095 2.553642 9 C 2.879381 3.584878 2.595646 3.482971 2.810679 10 H 3.584902 4.441287 3.126307 4.041287 2.961725 11 C 2.763961 3.297639 3.152739 4.084160 3.529590 12 H 3.492977 4.075237 4.009598 5.010085 4.205360 13 H 2.712495 2.881729 3.352847 4.119093 3.997608 14 C 2.595665 3.126306 1.789604 2.333069 2.312201 15 H 3.482987 4.041293 2.333072 2.609763 2.557799 16 H 2.810707 2.961730 2.312203 2.557800 3.131927 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.071100 1.813519 0.000000 9 C 2.764003 3.493012 2.712557 0.000000 10 H 3.297695 4.075282 2.881812 1.075695 0.000000 11 C 2.252727 2.602117 2.442595 1.334070 2.084536 12 H 2.602115 2.699819 2.532327 2.106361 2.428310 13 H 2.442574 2.532306 3.021992 2.104486 3.047554 14 C 3.152788 4.009646 3.352894 1.461024 2.174261 15 H 4.084192 5.010120 4.119117 2.151014 2.447797 16 H 3.529661 4.205440 3.997673 2.143835 3.057602 11 12 13 14 15 11 C 0.000000 12 H 1.074266 0.000000 13 H 1.071099 1.813517 0.000000 14 C 2.430952 3.414515 2.706702 0.000000 15 H 3.353374 4.249146 3.732125 1.080533 0.000000 16 H 2.703360 3.768470 2.553707 1.080456 1.776281 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): 4.5761885 4.0109647 2.4572734 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6389655210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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. SCF Done: E(RHF) = -231.640992095 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-12 3.43D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482301 0.003721377 -0.001861341 2 1 0.000579941 -0.000024690 0.000119407 3 6 -0.031436629 -0.003586359 -0.006027320 4 1 -0.000841831 0.000224840 0.000149035 5 1 -0.000371866 -0.000077644 -0.000467574 6 6 0.033097295 -0.000166121 0.006698473 7 1 0.002274605 0.000071345 0.000511068 8 1 -0.000471785 -0.000166835 -0.000741572 9 6 0.000485008 0.003722246 0.001863711 10 1 -0.000579675 -0.000024142 -0.000119102 11 6 -0.033099741 -0.000140997 -0.006700134 12 1 -0.002274439 0.000073170 -0.000511240 13 1 0.000471270 -0.000167334 0.000741401 14 6 0.031436016 -0.003605924 0.006027053 15 1 0.000842314 0.000224238 -0.000149402 16 1 0.000371820 -0.000077170 0.000467538 ------------------------------------------------------------------- Cartesian Forces: Max 0.033099741 RMS 0.009581250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033141980 Current lowest Hessian eigenvalue = 0.0004388819 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011627 at pt 45 Maximum DWI gradient std dev = 0.006452655 at pt 47 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.57131 # 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 1.411603 0.028535 -0.282288 2 1 0 1.821672 0.007523 -1.276520 3 6 0 0.840060 -1.225838 0.234239 4 1 0 1.282781 -2.118074 -0.186656 5 1 0 0.842345 -1.286616 1.313846 6 6 0 1.116462 1.196030 0.279791 7 1 0 1.358301 2.130068 -0.192419 8 1 0 0.773731 1.265560 1.291870 9 6 0 -1.411593 0.029570 0.282272 10 1 0 -1.821707 0.008882 1.276492 11 6 0 -1.115557 1.196837 -0.279809 12 1 0 -1.356712 2.131059 0.192387 13 1 0 -0.772756 1.266106 -1.291882 14 6 0 -0.840976 -1.225243 -0.234209 15 1 0 -1.284343 -2.117134 0.186735 16 1 0 -0.843308 -1.286076 -1.313812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.472044 2.183377 0.000000 4 H 2.152596 2.448749 1.081313 0.000000 5 H 2.145069 3.056775 1.081318 1.771104 0.000000 6 C 1.328941 2.081339 2.438015 3.350898 2.703320 7 H 2.104129 2.428000 3.422384 4.248816 3.769452 8 H 2.101210 3.045893 2.707406 3.727485 2.553192 9 C 2.879091 3.589473 2.578430 3.477343 2.806551 10 H 3.589495 4.448829 3.113813 4.037646 2.962580 11 C 2.784147 3.321929 3.155636 4.092595 3.541279 12 H 3.508489 4.095023 4.012021 5.016545 4.215925 13 H 2.705972 2.883629 3.337665 4.110891 3.989330 14 C 2.578446 3.113811 1.745086 2.304289 2.287752 15 H 3.477356 4.037649 2.304290 2.594137 2.546162 16 H 2.806576 2.962585 2.287755 2.546165 3.121860 6 7 8 9 10 6 C 0.000000 7 H 1.074195 0.000000 8 H 1.070796 1.814445 0.000000 9 C 2.784187 3.508523 2.706031 0.000000 10 H 3.321982 4.095067 2.883708 1.075684 0.000000 11 C 2.301099 2.645473 2.458517 1.328942 2.081336 12 H 2.645469 2.742147 2.548870 2.104126 2.427990 13 H 2.458497 2.548853 3.011212 2.101213 3.045892 14 C 3.155680 4.012066 3.337708 1.472043 2.183373 15 H 4.092625 5.016577 4.110914 2.152593 2.448729 16 H 3.541344 4.215998 3.989391 2.145077 3.056772 11 12 13 14 15 11 C 0.000000 12 H 1.074195 0.000000 13 H 1.070795 1.814443 0.000000 14 C 2.438021 3.422386 2.707424 0.000000 15 H 3.350904 4.248813 3.727512 1.081313 0.000000 16 H 2.703357 3.769486 2.553251 1.081318 1.771105 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): 4.5718784 3.9978945 2.4506635 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5760342211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. 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. SCF Done: E(RHF) = -231.646999983 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-12 3.01D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619875 0.002295900 -0.001917062 2 1 0.000656337 -0.000172957 0.000153816 3 6 -0.028303058 -0.002518149 -0.005727408 4 1 -0.001006980 0.000174924 0.000087064 5 1 -0.000643420 -0.000015592 -0.000473555 6 6 0.032115882 0.000240524 0.006662302 7 1 0.002898107 0.000032087 0.000684284 8 1 -0.000107200 -0.000041293 -0.000640289 9 6 0.000621624 0.002296482 0.001919135 10 1 -0.000656224 -0.000172393 -0.000153556 11 6 -0.032117704 0.000264881 -0.006663650 12 1 -0.002898016 0.000034377 -0.000684479 13 1 0.000106850 -0.000041532 0.000640145 14 6 0.028302894 -0.002536027 0.005727124 15 1 0.001007319 0.000174218 -0.000087389 16 1 0.000643464 -0.000015449 0.000473518 ------------------------------------------------------------------- Cartesian Forces: Max 0.032117704 RMS 0.008983775 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008714 at pt 33 Maximum DWI gradient std dev = 0.005514632 at pt 71 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88549 # 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 1.411119 0.029942 -0.283706 2 1 0 1.828009 0.005340 -1.275025 3 6 0 0.819648 -1.227365 0.230025 4 1 0 1.273483 -2.117030 -0.186138 5 1 0 0.835948 -1.286470 1.310289 6 6 0 1.140881 1.196214 0.284690 7 1 0 1.387248 2.130037 -0.185595 8 1 0 0.773699 1.265777 1.287955 9 6 0 -1.411108 0.030977 0.283691 10 1 0 -1.828044 0.006704 1.274999 11 6 0 -1.139977 1.197040 -0.284709 12 1 0 -1.385659 2.131051 0.185561 13 1 0 -0.772726 1.266321 -1.287968 14 6 0 -0.820563 -1.226783 -0.229994 15 1 0 -1.275043 -2.116098 0.186214 16 1 0 -0.836911 -1.285929 -1.310256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.481411 2.191239 0.000000 4 H 2.153591 2.449006 1.081971 0.000000 5 H 2.145829 3.055619 1.082003 1.766511 0.000000 6 C 1.325252 2.079191 2.445387 3.349157 2.703434 7 H 2.102521 2.428058 3.430315 4.248591 3.770161 8 H 2.098502 3.044526 2.708705 3.723724 2.553103 9 C 2.878699 3.594737 2.561753 3.470116 2.799792 10 H 3.594757 4.457505 3.102446 4.032944 2.961486 11 C 2.805390 3.348107 3.159561 4.100924 3.551919 12 H 3.529425 4.120634 4.017998 5.025474 4.228475 13 H 2.703027 2.890340 3.325421 4.104640 3.981898 14 C 2.561767 3.102443 1.703499 2.275850 2.262756 15 H 3.470127 4.032946 2.275850 2.575585 2.531425 16 H 2.799815 2.961489 2.262760 2.531430 3.108974 6 7 8 9 10 6 C 0.000000 7 H 1.074192 0.000000 8 H 1.070608 1.815141 0.000000 9 C 2.805428 3.529459 2.703083 0.000000 10 H 3.348158 4.120677 2.890415 1.075693 0.000000 11 C 2.350858 2.695770 2.477933 1.325253 2.079189 12 H 2.695765 2.797637 2.574256 2.102519 2.428050 13 H 2.477914 2.574241 3.004464 2.098504 3.044525 14 C 3.159601 4.018039 3.325461 1.481410 2.191236 15 H 4.100951 5.025504 4.104662 2.153589 2.448989 16 H 3.551978 4.228542 3.981955 2.145836 3.055616 11 12 13 14 15 11 C 0.000000 12 H 1.074192 0.000000 13 H 1.070608 1.815140 0.000000 14 C 2.445391 3.430316 2.708720 0.000000 15 H 3.349163 4.248588 3.723747 1.081971 0.000000 16 H 2.703466 3.770191 2.553154 1.082003 1.766512 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): 4.5685605 3.9790275 2.4422739 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4841694855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000032 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. 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. SCF Done: E(RHF) = -231.652574457 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 6.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574808 0.001139600 -0.001788122 2 1 0.000689002 -0.000302080 0.000184642 3 6 -0.023392215 -0.001380049 -0.004862009 4 1 -0.001017185 0.000129875 0.000053798 5 1 -0.000754185 0.000051686 -0.000417386 6 6 0.030154940 0.000319218 0.006253596 7 1 0.003350293 -0.000054726 0.000803416 8 1 0.000249602 0.000091010 -0.000518812 9 6 0.000575806 0.001140059 0.001789910 10 1 -0.000689019 -0.000301516 -0.000184419 11 6 -0.030156438 0.000342066 -0.006254693 12 1 -0.003350308 -0.000052109 -0.000803612 13 1 -0.000249790 0.000091048 0.000518691 14 6 0.023392588 -0.001394893 0.004861743 15 1 0.001017410 0.000129167 -0.000054092 16 1 0.000754307 0.000051644 0.000417350 ------------------------------------------------------------------- Cartesian Forces: Max 0.030156438 RMS 0.008012492 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006369 at pt 33 Maximum DWI gradient std dev = 0.005025995 at pt 36 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19962 # 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 1.410736 0.030602 -0.285134 2 1 0 1.835270 0.001766 -1.273114 3 6 0 0.801551 -1.228125 0.226258 4 1 0 1.263697 -2.116125 -0.185664 5 1 0 0.828422 -1.285585 1.306916 6 6 0 1.166264 1.196413 0.289754 7 1 0 1.423363 2.129088 -0.177150 8 1 0 0.777223 1.267268 1.284561 9 6 0 -1.410724 0.031637 0.285121 10 1 0 -1.835305 0.003136 1.273090 11 6 0 -1.165361 1.197258 -0.289774 12 1 0 -1.421774 2.130130 0.177115 13 1 0 -0.776252 1.267814 -1.284574 14 6 0 -0.802466 -1.227554 -0.226228 15 1 0 -1.265255 -2.115199 0.185738 16 1 0 -0.829383 -1.285045 -1.306883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075716 0.000000 3 C 1.488966 2.197572 0.000000 4 H 2.154054 2.448409 1.082499 0.000000 5 H 2.146174 3.054108 1.082518 1.762684 0.000000 6 C 1.322641 2.077813 2.452637 3.347898 2.703529 7 H 2.101301 2.428230 3.438061 4.248223 3.770464 8 H 2.096336 3.043461 2.710642 3.720963 2.553464 9 C 2.878512 3.600759 2.546493 3.462232 2.791579 10 H 3.600778 4.467246 3.092713 4.027784 2.959289 11 C 2.827965 3.376381 3.165046 4.109704 3.562176 12 H 3.555954 4.152280 4.027836 5.037265 4.243459 13 H 2.704162 2.902250 3.316894 4.101224 3.976260 14 C 2.546505 3.092709 1.666617 2.249496 2.239128 15 H 3.462240 4.027784 2.249495 2.556079 2.515707 16 H 2.791600 2.959290 2.239131 2.515712 3.095200 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.070520 1.815717 0.000000 9 C 2.828001 3.555987 2.704215 0.000000 10 H 3.376429 4.152323 2.902321 1.075716 0.000000 11 C 2.402567 2.753631 2.501413 1.322641 2.077811 12 H 2.753626 2.867108 2.608938 2.101299 2.428224 13 H 2.501394 2.608924 3.002289 2.096338 3.043461 14 C 3.165083 4.027874 3.316932 1.488966 2.197570 15 H 4.109729 5.037293 4.101245 2.154053 2.448395 16 H 3.562231 4.243520 3.976313 2.146180 3.054105 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.070520 1.815716 0.000000 14 C 2.452641 3.438062 2.710654 0.000000 15 H 3.347904 4.248222 3.720983 1.082499 0.000000 16 H 2.703557 3.770491 2.553509 1.082518 1.762685 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): 4.5669210 3.9521252 2.4315173 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3425434229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. 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. SCF Done: E(RHF) = -231.657550380 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 3.00D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250786 0.000338787 -0.001523828 2 1 0.000682671 -0.000392476 0.000204478 3 6 -0.017563582 -0.000359731 -0.003605075 4 1 -0.000876544 0.000099228 0.000057067 5 1 -0.000709433 0.000118578 -0.000315417 6 6 0.027670167 0.000163375 0.005582503 7 1 0.003578764 -0.000180552 0.000856265 8 1 0.000556850 0.000206120 -0.000395676 9 6 0.000251288 0.000339355 0.001525339 10 1 -0.000682783 -0.000391927 -0.000204288 11 6 -0.027671552 0.000184312 -0.005583391 12 1 -0.003578910 -0.000177782 -0.000856445 13 1 -0.000556900 0.000206411 0.000395573 14 6 0.017564442 -0.000370800 0.003604844 15 1 0.000876690 0.000098621 -0.000057331 16 1 0.000709619 0.000118482 0.000315383 ------------------------------------------------------------------- Cartesian Forces: Max 0.027671552 RMS 0.006883389 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004339 at pt 33 Maximum DWI gradient std dev = 0.004927944 at pt 36 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51366 # 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 1.410776 0.030669 -0.286483 2 1 0 1.843387 -0.003118 -1.270825 3 6 0 0.786676 -1.228088 0.223290 4 1 0 1.254708 -2.115244 -0.184842 5 1 0 0.820938 -1.283786 1.304194 6 6 0 1.192793 1.196441 0.294879 7 1 0 1.466330 2.126804 -0.167423 8 1 0 0.784620 1.270106 1.281778 9 6 0 -1.410764 0.031705 0.286472 10 1 0 -1.843423 -0.001742 1.270803 11 6 0 -1.191892 1.197306 -0.294899 12 1 0 -1.464744 2.127879 0.167386 13 1 0 -0.783649 1.270656 -1.281793 14 6 0 -0.787589 -1.227527 -0.223260 15 1 0 -1.256265 -2.114324 0.184913 16 1 0 -0.821897 -1.283247 -1.304161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075743 0.000000 3 C 1.494603 2.202174 0.000000 4 H 2.153979 2.446829 1.082899 0.000000 5 H 2.146149 3.052251 1.082880 1.759746 0.000000 6 C 1.320804 2.076931 2.459349 3.346822 2.703427 7 H 2.100249 2.428217 3.445271 4.247359 3.770188 8 H 2.094689 3.042675 2.713186 3.719214 2.554249 9 C 2.879127 3.607753 2.533735 3.454890 2.783302 10 H 3.607770 4.477996 3.085228 4.022961 2.956954 11 C 2.852192 3.406811 3.172663 4.119581 3.572730 12 H 3.587883 4.189669 4.041600 5.052086 4.261002 13 H 2.709929 2.919578 3.312841 4.101526 3.973311 14 C 2.533745 3.085223 1.636374 2.227217 2.218928 15 H 3.454897 4.022959 2.227216 2.538051 2.501470 16 H 2.783320 2.956954 2.218931 2.501476 3.082600 6 7 8 9 10 6 C 0.000000 7 H 1.074301 0.000000 8 H 1.070515 1.816272 0.000000 9 C 2.852225 3.587915 2.709979 0.000000 10 H 3.406858 4.189710 2.919646 1.075742 0.000000 11 C 2.456534 2.818930 2.529390 1.320804 2.076929 12 H 2.818924 2.950135 2.652788 2.100248 2.428212 13 H 2.529372 2.652775 3.005223 2.094690 3.042674 14 C 3.172696 4.041635 3.312877 1.494603 2.202172 15 H 4.119604 5.052112 4.101547 2.153979 2.446817 16 H 3.572780 4.261057 3.973361 2.146154 3.052248 11 12 13 14 15 11 C 0.000000 12 H 1.074301 0.000000 13 H 1.070515 1.816271 0.000000 14 C 2.459351 3.445271 2.713195 0.000000 15 H 3.346828 4.247359 3.719232 1.082899 0.000000 16 H 2.703452 3.770210 2.554288 1.082880 1.759747 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): 4.5675246 3.9150647 2.4177625 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1241945843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000066 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. 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. SCF Done: E(RHF) = -231.661881817 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-12 2.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374001 -0.000128211 -0.001185062 2 1 0.000646989 -0.000435830 0.000207147 3 6 -0.011860019 0.000419953 -0.002243260 4 1 -0.000643146 0.000083115 0.000090317 5 1 -0.000565100 0.000178580 -0.000196466 6 6 0.024970528 -0.000089426 0.004760416 7 1 0.003566391 -0.000322001 0.000843129 8 1 0.000792565 0.000285956 -0.000281853 9 6 -0.000373771 -0.000127291 0.001186308 10 1 -0.000647159 -0.000435314 -0.000206987 11 6 -0.024971898 -0.000070564 -0.004761129 12 1 -0.003566673 -0.000319263 -0.000843285 13 1 -0.000792512 0.000286453 0.000281766 14 6 0.011861229 0.000412654 0.002243071 15 1 0.000643244 0.000082676 -0.000090547 16 1 0.000565332 0.000178514 0.000196435 ------------------------------------------------------------------- Cartesian Forces: Max 0.024971898 RMS 0.005807566 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002424 at pt 33 Maximum DWI gradient std dev = 0.005027387 at pt 36 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 = 2.82758 # 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 1.411677 0.030300 -0.287655 2 1 0 1.852191 -0.009055 -1.268305 3 6 0 0.775574 -1.227300 0.221366 4 1 0 1.247608 -2.114291 -0.183282 5 1 0 0.814460 -1.280950 1.302459 6 6 0 1.220329 1.196178 0.299895 7 1 0 1.514645 2.122918 -0.157022 8 1 0 0.795993 1.274156 1.279689 9 6 0 -1.411665 0.031338 0.287645 10 1 0 -1.852230 -0.007672 1.268285 11 6 0 -1.219429 1.197064 -0.299916 12 1 0 -1.513062 2.124030 0.156983 13 1 0 -0.795021 1.274713 -1.279704 14 6 0 -0.776486 -1.226746 -0.221336 15 1 0 -1.249164 -2.113376 0.183350 16 1 0 -0.815415 -1.280411 -1.302427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.498429 2.205072 0.000000 4 H 2.153389 2.444343 1.083193 0.000000 5 H 2.145812 3.050152 1.083122 1.757697 0.000000 6 C 1.319507 2.076316 2.465202 3.345655 2.702966 7 H 2.099218 2.427797 3.451574 4.245696 3.769172 8 H 2.093516 3.042114 2.716201 3.718307 2.555274 9 C 2.881360 3.615988 2.524396 3.449236 2.776253 10 H 3.616004 4.489658 3.080404 4.019190 2.955273 11 C 2.878231 3.439092 3.182658 4.130974 3.583973 12 H 3.624294 4.231598 4.058745 5.069560 4.280579 13 H 2.720706 2.942094 3.313616 4.106071 3.973588 14 C 2.524405 3.080398 1.613962 2.210462 2.203633 15 H 3.449242 4.019187 2.210461 2.523547 2.490759 16 H 2.776268 2.955271 2.203635 2.490764 3.072771 6 7 8 9 10 6 C 0.000000 7 H 1.074357 0.000000 8 H 1.070578 1.816864 0.000000 9 C 2.878262 3.624324 2.720754 0.000000 10 H 3.439135 4.231638 2.942159 1.075767 0.000000 11 C 2.512408 2.890119 2.561840 1.319507 2.076314 12 H 2.890114 3.043947 2.704531 2.099217 2.427793 13 H 2.561822 2.704518 3.013605 2.093517 3.042113 14 C 3.182689 4.058776 3.313649 1.498429 2.205071 15 H 4.130995 5.069584 4.106092 2.153388 2.444333 16 H 3.584017 4.280628 3.973634 2.145816 3.050149 11 12 13 14 15 11 C 0.000000 12 H 1.074357 0.000000 13 H 1.070578 1.816863 0.000000 14 C 2.465203 3.451574 2.716207 0.000000 15 H 3.345660 4.245697 3.718322 1.083193 0.000000 16 H 2.702986 3.769191 2.555306 1.083122 1.757698 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): 4.5706722 3.8671344 2.4007231 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8095703715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. 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. SCF Done: E(RHF) = -231.665623717 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 2.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001195231 -0.000348317 -0.000835718 2 1 0.000595138 -0.000436961 0.000191616 3 6 -0.007274772 0.000921776 -0.001082322 4 1 -0.000406237 0.000075238 0.000136785 5 1 -0.000400323 0.000224583 -0.000092048 6 6 0.022281104 -0.000324159 0.003899980 7 1 0.003344871 -0.000442977 0.000774504 8 1 0.000947895 0.000322136 -0.000184608 9 6 -0.001195123 -0.000346883 0.000836719 10 1 -0.000595331 -0.000436488 -0.000191483 11 6 -0.022282466 -0.000307360 -0.003900545 12 1 -0.003345263 -0.000440429 -0.000774631 13 1 -0.000947783 0.000322778 0.000184535 14 6 0.007276169 0.000917523 0.001082172 15 1 0.000406308 0.000074968 -0.000136978 16 1 0.000400581 0.000224571 0.000092021 ------------------------------------------------------------------- Cartesian Forces: Max 0.022282466 RMS 0.004928654 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000846 at pt 33 Maximum DWI gradient std dev = 0.005252891 at pt 36 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.14149 # 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 1.413825 0.029641 -0.288576 2 1 0 1.861452 -0.015677 -1.265766 3 6 0 0.767961 -1.225876 0.220487 4 1 0 1.242700 -2.113245 -0.180740 5 1 0 0.809316 -1.277086 1.301768 6 6 0 1.248468 1.195591 0.304612 7 1 0 1.565827 2.117480 -0.146706 8 1 0 0.811047 1.279055 1.278311 9 6 0 -1.413813 0.030681 0.288567 10 1 0 -1.861495 -0.014286 1.265748 11 6 0 -1.247570 1.196498 -0.304634 12 1 0 -1.564250 2.118631 0.146665 13 1 0 -0.810073 1.279623 -1.278327 14 6 0 -0.768871 -1.225326 -0.220457 15 1 0 -1.244255 -2.112333 0.180805 16 1 0 -0.810267 -1.276547 -1.301737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.500869 2.206639 0.000000 4 H 2.152411 2.441297 1.083413 0.000000 5 H 2.145265 3.048012 1.083283 1.756364 0.000000 6 C 1.318580 2.075815 2.470114 3.344248 2.702093 7 H 2.098167 2.426942 3.456798 4.243183 3.767422 8 H 2.092728 3.041711 2.719472 3.717910 2.556249 9 C 2.885937 3.625667 2.518671 3.445828 2.771125 10 H 3.625682 4.502100 3.078077 4.016713 2.954520 11 C 2.906000 3.472631 3.194685 4.143814 3.595821 12 H 3.663638 4.276174 4.078036 5.088707 4.301043 13 H 2.736382 2.969008 3.318758 4.114624 3.976943 14 C 2.518679 3.078071 1.598838 2.199181 2.193291 15 H 3.445832 4.016710 2.199180 2.513098 2.484220 16 H 2.771138 2.954517 2.193293 2.484225 3.066152 6 7 8 9 10 6 C 0.000000 7 H 1.074377 0.000000 8 H 1.070697 1.817504 0.000000 9 C 2.906030 3.663666 2.736427 0.000000 10 H 3.472672 4.276212 2.969069 1.075790 0.000000 11 C 2.569316 2.964516 2.598160 1.318580 2.075814 12 H 2.964512 3.143796 2.761801 2.098167 2.426940 13 H 2.598143 2.761788 3.027280 2.092729 3.041711 14 C 3.194713 4.078064 3.318790 1.500869 2.206638 15 H 4.143834 5.088728 4.114645 2.152410 2.441288 16 H 3.595860 4.301086 3.976984 2.145269 3.048010 11 12 13 14 15 11 C 0.000000 12 H 1.074377 0.000000 13 H 1.070696 1.817503 0.000000 14 C 2.470115 3.456797 2.719476 0.000000 15 H 3.344253 4.243185 3.717922 1.083413 0.000000 16 H 2.702110 3.767438 2.556277 1.083283 1.756364 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): 4.5763244 3.8098684 2.3807487 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4013573470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000091 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. 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. SCF Done: E(RHF) = -231.668875982 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002010268 -0.000434748 -0.000528096 2 1 0.000538970 -0.000412107 0.000164030 3 6 -0.004238348 0.001200624 -0.000278629 4 1 -0.000234242 0.000068721 0.000179635 5 1 -0.000274659 0.000253098 -0.000019728 6 6 0.019750554 -0.000491591 0.003098835 7 1 0.002993509 -0.000512676 0.000669048 8 1 0.001026826 0.000319750 -0.000109385 9 6 -0.002010215 -0.000432789 0.000528882 10 1 -0.000539165 -0.000411680 -0.000163922 11 6 -0.019751874 -0.000476724 -0.003099276 12 1 -0.002993963 -0.000510412 -0.000669146 13 1 -0.001026692 0.000320475 0.000109324 14 6 0.004239809 0.001198363 0.000278512 15 1 0.000234298 0.000068575 -0.000179792 16 1 0.000274924 0.000253122 0.000019707 ------------------------------------------------------------------- Cartesian Forces: Max 0.019751874 RMS 0.004259809 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005701596 at pt 36 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45552 # 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 1.417386 0.028777 -0.289221 2 1 0 1.870981 -0.022704 -1.263379 3 6 0 0.762887 -1.223930 0.220463 4 1 0 1.239458 -2.112157 -0.177156 5 1 0 0.805175 -1.272301 1.301955 6 6 0 1.276842 1.194706 0.308899 7 1 0 1.617561 2.110806 -0.137091 8 1 0 0.829207 1.284376 1.277571 9 6 0 -1.417374 0.029820 0.289213 10 1 0 -1.871027 -0.021305 1.263362 11 6 0 -1.275947 1.195634 -0.308922 12 1 0 -1.615990 2.111996 0.137048 13 1 0 -0.828230 1.284957 -1.277588 14 6 0 -0.763795 -1.223382 -0.220433 15 1 0 -1.241012 -2.111247 0.177219 16 1 0 -0.806121 -1.271761 -1.301924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.502471 2.207397 0.000000 4 H 2.151236 2.438138 1.083591 0.000000 5 H 2.144632 3.046043 1.083400 1.755486 0.000000 6 C 1.317911 2.075366 2.474221 3.342602 2.700880 7 H 2.097155 2.425821 3.461037 4.240045 3.765135 8 H 2.092205 3.041410 2.722770 3.717658 2.556907 9 C 2.893173 3.636836 2.515980 3.444463 2.767832 10 H 3.636851 4.515202 3.077572 4.015205 2.954410 11 C 2.935300 3.506920 3.208019 4.157657 3.607866 12 H 3.704440 4.321702 4.098099 5.108402 4.321170 13 H 2.756384 2.999320 3.327210 4.126339 3.982666 14 C 2.515986 3.077566 1.589072 2.191990 2.186716 15 H 3.444467 4.015201 2.191989 2.505657 2.481077 16 H 2.767843 2.954405 2.186718 2.481081 3.062102 6 7 8 9 10 6 C 0.000000 7 H 1.074354 0.000000 8 H 1.070861 1.818174 0.000000 9 C 2.935327 3.704466 2.756427 0.000000 10 H 3.506959 4.321738 2.999378 1.075817 0.000000 11 C 2.626487 3.039647 2.637519 1.317911 2.075366 12 H 3.039643 3.245151 2.822186 2.097155 2.425820 13 H 2.637502 2.822172 3.045643 2.092206 3.041410 14 C 3.208043 4.098123 3.327240 1.502471 2.207397 15 H 4.157674 5.108421 4.126359 2.151236 2.438131 16 H 3.607901 4.321208 3.982704 2.144635 3.046040 11 12 13 14 15 11 C 0.000000 12 H 1.074354 0.000000 13 H 1.070860 1.818173 0.000000 14 C 2.474221 3.461037 2.722773 0.000000 15 H 3.342607 4.240048 3.717668 1.083591 0.000000 16 H 2.700894 3.765148 2.556930 1.083400 1.755486 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): 4.5842643 3.7461260 2.3586166 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9218567289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. 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. SCF Done: E(RHF) = -231.671726756 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002640168 -0.000473031 -0.000286744 2 1 0.000483680 -0.000378783 0.000133595 3 6 -0.002509504 0.001348497 0.000207701 4 1 -0.000139866 0.000060971 0.000211473 5 1 -0.000203099 0.000266983 0.000022986 6 6 0.017442919 -0.000598905 0.002409627 7 1 0.002600016 -0.000527828 0.000549144 8 1 0.001044709 0.000293424 -0.000057299 9 6 -0.002640160 -0.000470673 0.000287349 10 1 -0.000483867 -0.000378401 -0.000133507 11 6 -0.017444173 -0.000585791 -0.002409965 12 1 -0.002600482 -0.000525875 -0.000549218 13 1 -0.001044577 0.000294179 0.000057249 14 6 0.002510965 0.001347328 -0.000207794 15 1 0.000139911 0.000060893 -0.000211595 16 1 0.000203360 0.000267010 -0.000023002 ------------------------------------------------------------------- Cartesian Forces: Max 0.017444173 RMS 0.003735917 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006139046 at pt 71 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76969 # 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 1.422295 0.027734 -0.289605 2 1 0 1.880634 -0.030034 -1.261224 3 6 0 0.759358 -1.221522 0.221093 4 1 0 1.237097 -2.111086 -0.172540 5 1 0 0.801457 -1.266680 1.302825 6 6 0 1.305250 1.193558 0.312702 7 1 0 1.668415 2.103257 -0.128535 8 1 0 0.849874 1.289798 1.277345 9 6 0 -1.422283 0.028782 0.289598 10 1 0 -1.880683 -0.028628 1.261210 11 6 0 -1.304357 1.194508 -0.312726 12 1 0 -1.666851 2.104484 0.128491 13 1 0 -0.848895 1.290394 -1.277363 14 6 0 -0.760264 -1.220976 -0.221064 15 1 0 -1.238650 -2.110178 0.172601 16 1 0 -0.802398 -1.266140 -1.302794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.503642 2.207752 0.000000 4 H 2.150013 2.435190 1.083746 0.000000 5 H 2.144010 3.044383 1.083492 1.754852 0.000000 6 C 1.317429 2.074967 2.477701 3.340776 2.699430 7 H 2.096261 2.424655 3.464503 4.236586 3.762563 8 H 2.091842 3.041177 2.725911 3.717274 2.557064 9 C 2.902947 3.649352 2.515455 3.444548 2.765840 10 H 3.649365 4.528817 3.078093 4.014078 2.954384 11 C 2.965894 3.541655 3.221970 4.172002 3.619656 12 H 3.745733 4.367164 4.117935 5.127823 4.340087 13 H 2.779979 3.032181 3.337899 4.140298 3.989945 14 C 2.515460 3.078087 1.582642 2.187259 2.182498 15 H 3.444551 4.014074 2.187258 2.499690 2.480107 16 H 2.765850 2.954378 2.182500 2.480110 3.059673 6 7 8 9 10 6 C 0.000000 7 H 1.074304 0.000000 8 H 1.071058 1.818852 0.000000 9 C 2.965919 3.745757 2.780019 0.000000 10 H 3.541691 4.367198 3.032235 1.075851 0.000000 11 C 2.683507 3.114020 2.679201 1.317429 2.074967 12 H 3.114018 3.345155 2.884005 2.096261 2.424653 13 H 2.679184 2.883991 3.067955 2.091842 3.041177 14 C 3.221992 4.117956 3.337927 1.503642 2.207752 15 H 4.172018 5.127840 4.140318 2.150013 2.435185 16 H 3.619686 4.340119 3.989980 2.144013 3.044380 11 12 13 14 15 11 C 0.000000 12 H 1.074304 0.000000 13 H 1.071057 1.818851 0.000000 14 C 2.477702 3.464502 2.725913 0.000000 15 H 3.340780 4.236588 3.717283 1.083746 0.000000 16 H 2.699442 3.762574 2.557083 1.083492 1.754852 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): 4.5943223 3.6786496 2.3351377 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3984197502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000112 0.000000 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. 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. SCF Done: E(RHF) = -231.674236994 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003011001 -0.000499805 -0.000110818 2 1 0.000428908 -0.000346757 0.000106263 3 6 -0.001601086 0.001429391 0.000496600 4 1 -0.000098757 0.000053200 0.000233907 5 1 -0.000171511 0.000272399 0.000047211 6 6 0.015366407 -0.000667319 0.001840766 7 1 0.002223068 -0.000506847 0.000432990 8 1 0.001020976 0.000257645 -0.000024362 9 6 -0.003011045 -0.000497230 0.000111278 10 1 -0.000429086 -0.000346420 -0.000106193 11 6 -0.015367584 -0.000655774 -0.001841021 12 1 -0.002223513 -0.000505186 -0.000433044 13 1 -0.001020858 0.000258395 0.000024321 14 6 0.001602521 0.001428749 -0.000496674 15 1 0.000098794 0.000053151 -0.000234000 16 1 0.000171764 0.000272408 -0.000047223 ------------------------------------------------------------------- Cartesian Forces: Max 0.015367584 RMS 0.003298595 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006337068 at pt 71 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.08394 # 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 1.428343 0.026506 -0.289758 2 1 0 1.890251 -0.037676 -1.259329 3 6 0 0.756675 -1.218672 0.222268 4 1 0 1.235034 -2.110060 -0.166858 5 1 0 0.797660 -1.260231 1.304266 6 6 0 1.333599 1.192171 0.316012 7 1 0 1.717751 2.095096 -0.121196 8 1 0 0.872570 1.295145 1.277511 9 6 0 -1.428331 0.027558 0.289752 10 1 0 -1.890304 -0.036263 1.259316 11 6 0 -1.332707 1.193143 -0.316036 12 1 0 -1.716194 2.096360 0.121151 13 1 0 -0.871589 1.295757 -1.277530 14 6 0 -0.757578 -1.218127 -0.222238 15 1 0 -1.236587 -2.109153 0.166917 16 1 0 -0.798595 -1.259691 -1.304236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075893 0.000000 3 C 1.504584 2.207911 0.000000 4 H 2.148810 2.432607 1.083891 0.000000 5 H 2.143447 3.043093 1.083572 1.754341 0.000000 6 C 1.317084 2.074629 2.480684 3.338804 2.697805 7 H 2.095528 2.423596 3.467375 4.233017 3.759884 8 H 2.091570 3.040994 2.728781 3.716585 2.556613 9 C 2.914861 3.662908 2.516326 3.445492 2.764539 10 H 3.662920 4.542705 3.078970 4.012773 2.953857 11 C 2.997521 3.576615 3.236069 4.186490 3.630825 12 H 3.786985 4.412061 4.136997 5.146520 4.357285 13 H 2.806488 3.066942 3.350073 4.155844 3.998142 14 C 2.516330 3.078963 1.578147 2.183830 2.179623 15 H 3.445495 4.012768 2.183830 2.494057 2.480402 16 H 2.764547 2.953850 2.179624 2.480404 3.058156 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.071275 1.819515 0.000000 9 C 2.997544 3.787007 2.806526 0.000000 10 H 3.576649 4.412093 3.066993 1.075893 0.000000 11 C 2.740196 3.186970 2.722691 1.317085 2.074629 12 H 3.186968 3.442486 2.946322 2.095527 2.423596 13 H 2.722675 2.946308 3.093594 2.091570 3.040994 14 C 3.236089 4.137016 3.350099 1.504584 2.207911 15 H 4.186505 5.146535 4.155864 2.148811 2.432602 16 H 3.630851 4.357313 3.998174 2.143449 3.043090 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.071275 1.819514 0.000000 14 C 2.480684 3.467374 2.728782 0.000000 15 H 3.338808 4.233020 3.716593 1.083891 0.000000 16 H 2.697815 3.759893 2.556630 1.083572 1.754342 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): 4.6064171 3.6094831 2.3109671 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8538664020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. 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. SCF Done: E(RHF) = -231.676450130 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003137809 -0.000520707 0.000012256 2 1 0.000372960 -0.000318259 0.000083458 3 6 -0.001125968 0.001467808 0.000685605 4 1 -0.000083214 0.000047046 0.000251291 5 1 -0.000161717 0.000274316 0.000061893 6 6 0.013509242 -0.000709708 0.001380022 7 1 0.001888093 -0.000469298 0.000330093 8 1 0.000972782 0.000221444 -0.000004667 9 6 -0.003137907 -0.000518090 -0.000011913 10 1 -0.000373130 -0.000317967 -0.000083402 11 6 -0.013510338 -0.000699563 -0.001380211 12 1 -0.001888502 -0.000467893 -0.000330130 13 1 -0.000972682 0.000222166 0.000004633 14 6 0.001127363 0.001467401 -0.000685666 15 1 0.000083247 0.000047006 -0.000251360 16 1 0.000161961 0.000274299 -0.000061902 ------------------------------------------------------------------- Cartesian Forces: Max 0.013510338 RMS 0.002917188 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006345755 at pt 71 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39823 # 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 1.435261 0.025080 -0.289713 2 1 0 1.899617 -0.045665 -1.257708 3 6 0 0.754430 -1.215390 0.223963 4 1 0 1.232982 -2.109077 -0.160004 5 1 0 0.793437 -1.252891 1.306256 6 6 0 1.361841 1.190558 0.318840 7 1 0 1.765382 2.086480 -0.115138 8 1 0 0.896965 1.300350 1.277984 9 6 0 -1.435250 0.026138 0.289707 10 1 0 -1.899674 -0.044244 1.257696 11 6 0 -1.360953 1.191551 -0.318865 12 1 0 -1.763834 2.087780 0.115092 13 1 0 -0.895981 1.300981 -1.278004 14 6 0 -0.755330 -1.214846 -0.223934 15 1 0 -1.234534 -2.108171 0.160061 16 1 0 -0.794365 -1.252352 -1.306226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.505377 2.207953 0.000000 4 H 2.147642 2.430437 1.084029 0.000000 5 H 2.142957 3.042193 1.083644 1.753902 0.000000 6 C 1.316840 2.074356 2.483251 3.336688 2.696019 7 H 2.094952 2.422711 3.469778 4.229440 3.757184 8 H 2.091352 3.040856 2.731341 3.715496 2.555496 9 C 2.928406 3.677089 2.518018 3.446860 2.763391 10 H 3.677101 4.556519 3.079684 4.010853 2.952293 11 C 3.029904 3.611571 3.250057 4.200938 3.641114 12 H 3.827898 4.456123 4.155049 5.164319 4.372481 13 H 2.835372 3.103101 3.363314 4.172638 4.006843 14 C 2.518021 3.079677 1.574798 2.181083 2.177523 15 H 3.446863 4.010848 2.181083 2.488188 2.481518 16 H 2.763397 2.952285 2.177524 2.481520 3.057152 6 7 8 9 10 6 C 0.000000 7 H 1.074178 0.000000 8 H 1.071504 1.820148 0.000000 9 C 3.029925 3.827918 2.835407 0.000000 10 H 3.611602 4.456153 3.103149 1.075939 0.000000 11 C 2.796476 3.258277 2.767662 1.316840 2.074356 12 H 3.258276 3.536718 3.008689 2.094952 2.422710 13 H 2.767646 3.008674 3.122135 2.091352 3.040856 14 C 3.250075 4.155066 3.363339 1.505377 2.207954 15 H 4.200951 5.164332 4.172656 2.147643 2.430433 16 H 3.641137 4.372504 4.006872 2.142958 3.042191 11 12 13 14 15 11 C 0.000000 12 H 1.074178 0.000000 13 H 1.071504 1.820147 0.000000 14 C 2.483251 3.469777 2.731342 0.000000 15 H 3.336692 4.229442 3.715503 1.084029 0.000000 16 H 2.696027 3.757192 2.555510 1.083644 1.753902 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): 4.6204800 3.5400187 2.2865808 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3042276470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. 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. SCF Done: E(RHF) = -231.678400992 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.22D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003075582 -0.000531813 0.000097138 2 1 0.000315242 -0.000292307 0.000064448 3 6 -0.000864485 0.001469460 0.000826475 4 1 -0.000076507 0.000043031 0.000266430 5 1 -0.000161774 0.000274900 0.000071481 6 6 0.011855606 -0.000731579 0.001010641 7 1 0.001599965 -0.000426968 0.000242960 8 1 0.000912671 0.000188703 0.000006839 9 6 -0.003075727 -0.000529288 -0.000096883 10 1 -0.000315403 -0.000292060 -0.000064403 11 6 -0.011856621 -0.000722680 -0.001010779 12 1 -0.001600333 -0.000425782 -0.000242984 13 1 -0.000912587 0.000189385 -0.000006867 14 6 0.000865823 0.001469150 -0.000826527 15 1 0.000076537 0.000042992 -0.000266481 16 1 0.000162010 0.000274857 -0.000071488 ------------------------------------------------------------------- Cartesian Forces: Max 0.011856621 RMS 0.002577977 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006290112 at pt 71 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.71253 # 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 1.442781 0.023454 -0.289490 2 1 0 1.908465 -0.054015 -1.256387 3 6 0 0.752395 -1.211699 0.226208 4 1 0 1.230854 -2.108126 -0.151821 5 1 0 0.788552 -1.244571 1.308817 6 6 0 1.389954 1.188730 0.321207 7 1 0 1.811314 2.077495 -0.110387 8 1 0 0.922862 1.305405 1.278721 9 6 0 -1.442771 0.024518 0.289485 10 1 0 -1.908527 -0.052587 1.256376 11 6 0 -1.389068 1.189744 -0.321231 12 1 0 -1.809774 2.078829 0.110341 13 1 0 -0.921876 1.306055 -1.278741 14 6 0 -0.753292 -1.211155 -0.226179 15 1 0 -1.232405 -2.107221 0.151877 16 1 0 -0.789473 -1.244034 -1.308787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.506047 2.207898 0.000000 4 H 2.146508 2.428702 1.084163 0.000000 5 H 2.142542 3.041694 1.083711 1.753517 0.000000 6 C 1.316666 2.074143 2.485471 3.334416 2.694070 7 H 2.094512 2.422001 3.471801 4.225882 3.754505 8 H 2.091172 3.040757 2.733615 3.713960 2.553688 9 C 2.943063 3.691432 2.520117 3.448360 2.761960 10 H 3.691443 4.569837 3.079821 4.007988 2.949205 11 C 3.062778 3.646255 3.263814 4.215286 3.650339 12 H 3.868275 4.499141 4.172015 5.181191 4.385503 13 H 2.866233 3.140243 3.377445 4.190564 4.015808 14 C 2.520120 3.079814 1.572179 2.178743 2.175916 15 H 3.448362 4.007983 2.178742 2.481910 2.483333 16 H 2.761965 2.949197 2.175917 2.483334 3.056471 6 7 8 9 10 6 C 0.000000 7 H 1.074114 0.000000 8 H 1.071738 1.820739 0.000000 9 C 3.062797 3.868292 2.866265 0.000000 10 H 3.646284 4.499168 3.140288 1.075989 0.000000 11 C 2.852313 3.327913 2.813937 1.316667 2.074143 12 H 3.327912 3.627810 3.070928 2.094512 2.422001 13 H 2.813922 3.070912 3.153359 2.091172 3.040757 14 C 3.263829 4.172030 3.377467 1.506047 2.207899 15 H 4.215298 5.181202 4.190581 2.146509 2.428699 16 H 3.650359 4.385523 4.015834 2.142543 3.041691 11 12 13 14 15 11 C 0.000000 12 H 1.074114 0.000000 13 H 1.071737 1.820739 0.000000 14 C 2.485470 3.471800 2.733615 0.000000 15 H 3.334419 4.225884 3.713966 1.084163 0.000000 16 H 2.694077 3.754511 2.553700 1.083711 1.753517 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): 4.6364022 3.4711977 2.2623150 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7599862668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000121 0.000000 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. 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. SCF Done: E(RHF) = -231.680119568 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002884830 -0.000529964 0.000156380 2 1 0.000256612 -0.000267586 0.000048368 3 6 -0.000710648 0.001437953 0.000939091 4 1 -0.000071770 0.000041025 0.000279851 5 1 -0.000165460 0.000274312 0.000077404 6 6 0.010388868 -0.000736678 0.000717085 7 1 0.001354946 -0.000385123 0.000170693 8 1 0.000848660 0.000160264 0.000013505 9 6 -0.002885011 -0.000527622 -0.000156190 10 1 -0.000256762 -0.000267384 -0.000048332 11 6 -0.010389800 -0.000728887 -0.000717184 12 1 -0.001355274 -0.000384120 -0.000170707 13 1 -0.000848591 0.000160900 -0.000013529 14 6 0.000711913 0.001437678 -0.000939135 15 1 0.000071800 0.000040987 -0.000279889 16 1 0.000165689 0.000274246 -0.000077409 ------------------------------------------------------------------- Cartesian Forces: Max 0.010389800 RMS 0.002274539 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006259166 at pt 71 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.02683 # 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 1.450652 0.021633 -0.289104 2 1 0 1.916501 -0.062711 -1.255404 3 6 0 0.750436 -1.207630 0.229044 4 1 0 1.228653 -2.107193 -0.142152 5 1 0 0.782839 -1.235187 1.311984 6 6 0 1.417921 1.186699 0.323134 7 1 0 1.855607 2.068194 -0.106965 8 1 0 0.950164 1.310319 1.279711 9 6 0 -1.450642 0.022703 0.289099 10 1 0 -1.916568 -0.061277 1.255395 11 6 0 -1.417037 1.187734 -0.323159 12 1 0 -1.854075 2.069561 0.106918 13 1 0 -0.949176 1.310989 -1.279732 14 6 0 -0.751328 -1.207087 -0.229016 15 1 0 -1.230204 -2.106289 0.142207 16 1 0 -0.783753 -1.234652 -1.311954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076042 0.000000 3 C 1.506607 2.207744 0.000000 4 H 2.145408 2.427421 1.084293 0.000000 5 H 2.142207 3.041607 1.083775 1.753184 0.000000 6 C 1.316543 2.073979 2.487408 3.331972 2.691966 7 H 2.094177 2.421441 3.473518 4.222341 3.751876 8 H 2.091024 3.040696 2.735664 3.711958 2.551203 9 C 2.958349 3.705461 2.522314 3.449791 2.759895 10 H 3.705472 4.582197 3.079030 4.003913 2.944158 11 C 3.095900 3.680377 3.277290 4.229537 3.658373 12 H 3.907949 4.540898 4.187884 5.197165 4.396232 13 H 2.898786 3.178010 3.392422 4.209631 4.024908 14 C 2.522317 3.079023 1.570068 2.176709 2.174659 15 H 3.449793 4.003908 2.176709 2.475245 2.485868 16 H 2.759899 2.944149 2.174659 2.485869 3.056021 6 7 8 9 10 6 C 0.000000 7 H 1.074052 0.000000 8 H 1.071970 1.821284 0.000000 9 C 3.095917 3.907965 2.898816 0.000000 10 H 3.680404 4.540922 3.178052 1.076042 0.000000 11 C 2.907694 3.395902 2.861443 1.316543 2.073979 12 H 3.395903 3.715843 3.132993 2.094177 2.421441 13 H 2.861429 3.132978 3.187199 2.091024 3.040696 14 C 3.277304 4.187896 3.392442 1.506607 2.207744 15 H 4.229547 5.197175 4.209647 2.145408 2.427417 16 H 3.658390 4.396250 4.024931 2.142208 3.041604 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.071970 1.821284 0.000000 14 C 2.487408 3.473517 2.735664 0.000000 15 H 3.331975 4.222343 3.711964 1.084293 0.000000 16 H 2.691973 3.751881 2.551213 1.083775 1.753184 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): 4.6540375 3.4036751 2.2384115 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2280361287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000112 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. 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. SCF Done: E(RHF) = -231.681632480 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002617333 -0.000514691 0.000198945 2 1 0.000198908 -0.000243296 0.000034916 3 6 -0.000614896 0.001379496 0.001027777 4 1 -0.000067255 0.000040839 0.000290718 5 1 -0.000169571 0.000271939 0.000079731 6 6 0.009091927 -0.000729233 0.000486425 7 1 0.001147201 -0.000345752 0.000111546 8 1 0.000785216 0.000135637 0.000017139 9 6 -0.002617537 -0.000512583 -0.000198804 10 1 -0.000199048 -0.000243138 -0.000034887 11 6 -0.009092781 -0.000722423 -0.000486496 12 1 -0.001147490 -0.000344905 -0.000111553 13 1 -0.000785159 0.000136226 -0.000017159 14 6 0.000616075 0.001379229 -0.001027817 15 1 0.000067284 0.000040801 -0.000290746 16 1 0.000169792 0.000271856 -0.000079736 ------------------------------------------------------------------- Cartesian Forces: Max 0.009092781 RMS 0.002003223 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006315141 at pt 36 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.34114 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458654 0.019631 -0.288559 2 1 0 1.923437 -0.071711 -1.254798 3 6 0 0.748462 -1.203220 0.232512 4 1 0 1.226412 -2.106260 -0.130872 5 1 0 0.776185 -1.224681 1.315780 6 6 0 1.445727 1.184474 0.324649 7 1 0 1.898326 2.058611 -0.104884 8 1 0 0.978823 1.315100 1.280968 9 6 0 -1.458645 0.020708 0.288555 10 1 0 -1.923509 -0.070272 1.254789 11 6 0 -1.444846 1.185529 -0.324674 12 1 0 -1.896802 2.060011 0.104836 13 1 0 -0.977834 1.315792 -1.280990 14 6 0 -0.749351 -1.202678 -0.232483 15 1 0 -1.227962 -2.105357 0.130926 16 1 0 -0.777091 -1.224149 -1.315751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.507067 2.207480 0.000000 4 H 2.144344 2.426611 1.084419 0.000000 5 H 2.141956 3.041939 1.083835 1.752908 0.000000 6 C 1.316453 2.073852 2.489126 3.329343 2.689731 7 H 2.093917 2.420993 3.474992 4.218803 3.749333 8 H 2.090907 3.040666 2.737564 3.709487 2.548089 9 C 2.973834 3.718730 2.524373 3.451006 2.756928 10 H 3.718740 4.593149 3.077019 3.998413 2.936789 11 C 3.129046 3.713639 3.290468 4.243708 3.665131 12 H 3.946770 4.581165 4.202665 5.212277 4.404594 13 H 2.932818 3.216088 3.408255 4.229882 4.034079 14 C 2.524375 3.077012 1.568331 2.174954 2.173675 15 H 3.451007 3.998408 2.174954 2.468298 2.489192 16 H 2.756930 2.936780 2.173676 2.489193 3.055752 6 7 8 9 10 6 C 0.000000 7 H 1.073993 0.000000 8 H 1.072198 1.821780 0.000000 9 C 3.129062 3.946783 2.932846 0.000000 10 H 3.713663 4.581187 3.216127 1.076097 0.000000 11 C 2.962606 3.462280 2.910163 1.316453 2.073851 12 H 3.462280 3.800919 3.194902 2.093917 2.420993 13 H 2.910149 3.194887 3.223684 2.090907 3.040666 14 C 3.290480 4.202676 3.408273 1.507067 2.207480 15 H 4.243717 5.212286 4.229897 2.144345 2.426608 16 H 3.665146 4.404608 4.034101 2.141957 3.041937 11 12 13 14 15 11 C 0.000000 12 H 1.073993 0.000000 13 H 1.072198 1.821779 0.000000 14 C 2.489126 3.474991 2.737564 0.000000 15 H 3.329346 4.218805 3.709492 1.084419 0.000000 16 H 2.689736 3.749337 2.548098 1.083835 1.752908 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): 4.6732298 3.3379161 2.2150509 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7131407804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. 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. SCF Done: E(RHF) = -231.682963637 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700350. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002313362 -0.000487134 0.000230161 2 1 0.000144368 -0.000219104 0.000024263 3 6 -0.000551982 0.001301651 0.001090853 4 1 -0.000063052 0.000042345 0.000297760 5 1 -0.000172217 0.000267105 0.000078160 6 6 0.007947777 -0.000713583 0.000308384 7 1 0.000971204 -0.000309605 0.000064046 8 1 0.000724357 0.000113944 0.000018479 9 6 -0.002313573 -0.000485284 -0.000230053 10 1 -0.000144495 -0.000218988 -0.000024239 11 6 -0.007948557 -0.000707640 -0.000308434 12 1 -0.000971458 -0.000308888 -0.000064048 13 1 -0.000724311 0.000114486 -0.000018495 14 6 0.000553067 0.001301381 -0.001090891 15 1 0.000063083 0.000042307 -0.000297781 16 1 0.000172430 0.000267009 -0.000078164 ------------------------------------------------------------------- Cartesian Forces: Max 0.007948557 RMS 0.001761349 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006525916 at pt 36 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.65545 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466599 0.017471 -0.287856 2 1 0 1.929031 -0.080947 -1.254594 3 6 0 0.746412 -1.198506 0.236627 4 1 0 1.224158 -2.105303 -0.117928 5 1 0 0.768530 -1.213040 1.320196 6 6 0 1.473356 1.182060 0.325786 7 1 0 1.939535 2.048774 -0.104127 8 1 0 1.008810 1.319738 1.282513 9 6 0 -1.466591 0.018554 0.287852 10 1 0 -1.929108 -0.079503 1.254586 11 6 0 -1.472477 1.183136 -0.325812 12 1 0 -1.938019 2.050204 0.104080 13 1 0 -1.007819 1.320453 -1.282535 14 6 0 -0.747297 -1.197966 -0.236598 15 1 0 -1.225708 -2.104402 0.117981 16 1 0 -0.769427 -1.212512 -1.320168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.507432 2.207094 0.000000 4 H 2.143320 2.426287 1.084541 0.000000 5 H 2.141795 3.042686 1.083893 1.752692 0.000000 6 C 1.316385 2.073747 2.490681 3.326519 2.687402 7 H 2.093709 2.420619 3.476275 4.215247 3.746916 8 H 2.090820 3.040663 2.739395 3.706550 2.544429 9 C 2.989155 3.730856 2.526112 3.451892 2.752876 10 H 3.730865 4.602306 3.073568 3.991334 2.926852 11 C 3.162022 3.745771 3.303336 4.257803 3.670574 12 H 3.984601 4.619727 4.216380 5.226556 4.410568 13 H 2.968146 3.254195 3.424957 4.251333 4.043292 14 C 2.526113 3.073561 1.566879 2.173472 2.172917 15 H 3.451892 3.991329 2.173472 2.461198 2.493358 16 H 2.752878 2.926843 2.172918 2.493358 3.055623 6 7 8 9 10 6 C 0.000000 7 H 1.073938 0.000000 8 H 1.072419 1.822227 0.000000 9 C 3.162036 3.984613 2.968172 0.000000 10 H 3.745794 4.619747 3.254231 1.076156 0.000000 11 C 3.017037 3.527081 2.960094 1.316385 2.073747 12 H 3.527082 3.883140 3.256699 2.093709 2.420619 13 H 2.960080 3.256684 3.262861 2.090820 3.040663 14 C 3.303346 4.216389 3.424973 1.507432 2.207094 15 H 4.257811 5.226563 4.251345 2.143320 2.426284 16 H 3.670587 4.410580 4.043311 2.141796 3.042684 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.072419 1.822227 0.000000 14 C 2.490681 3.476274 2.739395 0.000000 15 H 3.326522 4.215249 3.706555 1.084541 0.000000 16 H 2.687407 3.746919 2.544437 1.083893 1.752692 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): 4.6938393 3.2742395 2.1923662 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2186605630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. 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. SCF Done: E(RHF) = -231.684134487 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002002814 -0.000448964 0.000252560 2 1 0.000095145 -0.000194950 0.000016732 3 6 -0.000507163 0.001211479 0.001125049 4 1 -0.000059612 0.000045373 0.000299766 5 1 -0.000172134 0.000259290 0.000072517 6 6 0.006940069 -0.000693348 0.000174901 7 1 0.000822235 -0.000276999 0.000027186 8 1 0.000666607 0.000094350 0.000017716 9 6 -0.002003022 -0.000447371 -0.000252475 10 1 -0.000095259 -0.000194871 -0.000016712 11 6 -0.006940782 -0.000688169 -0.000174936 12 1 -0.000822459 -0.000276391 -0.000027185 13 1 -0.000666572 0.000094847 -0.000017730 14 6 0.000508150 0.001211203 -0.001125086 15 1 0.000059645 0.000045335 -0.000299782 16 1 0.000172336 0.000259186 -0.000072520 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940782 RMS 0.001546454 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006986237 at pt 36 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.96976 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474345 0.015182 -0.286996 2 1 0 1.933122 -0.090328 -1.254796 3 6 0 0.744247 -1.193525 0.241370 4 1 0 1.221902 -2.104289 -0.103356 5 1 0 0.759881 -1.200300 1.325184 6 6 0 1.500791 1.179456 0.326589 7 1 0 1.979309 2.038700 -0.104635 8 1 0 1.040078 1.324202 1.284362 9 6 0 -1.474338 0.016271 0.286993 10 1 0 -1.933204 -0.088881 1.254790 11 6 0 -1.499915 1.180553 -0.326615 12 1 0 -1.977801 2.040159 0.104588 13 1 0 -1.039084 1.324940 -1.284385 14 6 0 -0.745128 -1.192985 -0.241341 15 1 0 -1.223451 -2.103390 0.103409 16 1 0 -0.760768 -1.199778 -1.325155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.507708 2.206576 0.000000 4 H 2.142337 2.426455 1.084658 0.000000 5 H 2.141723 3.043818 1.083948 1.752537 0.000000 6 C 1.316329 2.073655 2.492120 3.323494 2.685029 7 H 2.093531 2.420282 3.477409 4.211653 3.744663 8 H 2.090763 3.040682 2.741222 3.703157 2.540332 9 C 3.004030 3.741558 2.527411 3.452370 2.747658 10 H 3.741567 4.609393 3.068551 3.982603 2.914261 11 C 3.194665 3.776560 3.315888 4.271806 3.674722 12 H 4.021341 4.656417 4.229062 5.240018 4.414220 13 H 3.004593 3.292092 3.442508 4.273933 4.052526 14 C 2.527412 3.068544 1.565646 2.172262 2.172351 15 H 3.452370 3.982598 2.172262 2.454079 2.498382 16 H 2.747659 2.914253 2.172351 2.498382 3.055597 6 7 8 9 10 6 C 0.000000 7 H 1.073887 0.000000 8 H 1.072631 1.822628 0.000000 9 C 3.194677 4.021352 3.004616 0.000000 10 H 3.776581 4.656436 3.292125 1.076218 0.000000 11 C 3.070979 3.590361 3.011220 1.316329 2.073655 12 H 3.590362 3.962638 3.318442 2.093531 2.420282 13 H 3.011208 3.318428 3.304751 2.090763 3.040682 14 C 3.315898 4.229070 3.442523 1.507708 2.206577 15 H 4.271813 5.240025 4.273945 2.142337 2.426453 16 H 3.674734 4.414230 4.052543 2.141724 3.043816 11 12 13 14 15 11 C 0.000000 12 H 1.073887 0.000000 13 H 1.072631 1.822628 0.000000 14 C 2.492120 3.477409 2.741222 0.000000 15 H 3.323497 4.211655 3.703162 1.084658 0.000000 16 H 2.685033 3.744667 2.540340 1.083948 1.752537 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): 4.7157597 3.2128291 2.1704425 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7467352603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. 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. SCF Done: E(RHF) = -231.685164017 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.91D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001706826 -0.000401909 0.000267019 2 1 0.000052969 -0.000170913 0.000012497 3 6 -0.000470866 0.001114657 0.001127560 4 1 -0.000057209 0.000049592 0.000295784 5 1 -0.000168479 0.000248155 0.000063021 6 6 0.006053321 -0.000671018 0.000079518 7 1 0.000696273 -0.000248018 0.000000200 8 1 0.000611699 0.000076230 0.000014946 9 6 -0.001707021 -0.000400557 -0.000266950 10 1 -0.000053069 -0.000170866 -0.000012481 11 6 -0.006053975 -0.000666512 -0.000079542 12 1 -0.000696470 -0.000247503 -0.000000197 13 1 -0.000611672 0.000076684 -0.000014958 14 6 0.000471757 0.001114379 -0.001127596 15 1 0.000057245 0.000049553 -0.000295796 16 1 0.000168670 0.000248048 -0.000063024 ------------------------------------------------------------------- Cartesian Forces: Max 0.006053975 RMS 0.001355970 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007807810 at pt 72 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.28407 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481795 0.012802 -0.285985 2 1 0 1.935651 -0.099744 -1.255384 3 6 0 0.741948 -1.188307 0.246682 4 1 0 1.219636 -2.103178 -0.087303 5 1 0 0.750319 -1.186557 1.330648 6 6 0 1.528027 1.176657 0.327117 7 1 0 2.017753 2.028400 -0.106283 8 1 0 1.072550 1.328436 1.286528 9 6 0 -1.481790 0.013897 0.285982 10 1 0 -1.935740 -0.098294 1.255379 11 6 0 -1.527153 1.177774 -0.327142 12 1 0 -2.016254 2.029887 0.106236 13 1 0 -1.071555 1.329198 -1.286551 14 6 0 -0.742825 -1.187769 -0.246654 15 1 0 -1.221184 -2.102280 0.087355 16 1 0 -0.751195 -1.186042 -1.330620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.507902 2.205924 0.000000 4 H 2.141395 2.427105 1.084768 0.000000 5 H 2.141733 3.045281 1.083999 1.752437 0.000000 6 C 1.316279 2.073564 2.493480 3.320266 2.682664 7 H 2.093365 2.419953 3.478428 4.208002 3.742607 8 H 2.090735 3.040717 2.743095 3.699327 2.535936 9 C 3.018274 3.750683 2.528210 3.452398 2.741300 10 H 3.750691 4.614283 3.061961 3.972248 2.899120 11 C 3.226860 3.805877 3.328127 4.285676 3.677664 12 H 4.056946 4.691150 4.240775 5.252682 4.415725 13 H 3.041977 3.329585 3.460842 4.297553 4.061771 14 C 2.528210 3.061955 1.564586 2.171317 2.171949 15 H 3.452398 3.972243 2.171317 2.447062 2.504227 16 H 2.741301 2.899111 2.171949 2.504227 3.055633 6 7 8 9 10 6 C 0.000000 7 H 1.073840 0.000000 8 H 1.072831 1.822986 0.000000 9 C 3.226871 4.056956 3.041999 0.000000 10 H 3.805896 4.691167 3.329615 1.076284 0.000000 11 C 3.124449 3.652219 3.063509 1.316279 2.073564 12 H 3.652220 4.039601 3.380211 2.093365 2.419952 13 H 3.063497 3.380198 3.349316 2.090735 3.040717 14 C 3.328135 4.240782 3.460855 1.507903 2.205925 15 H 4.285683 5.252688 4.297563 2.141395 2.427103 16 H 3.677674 4.415734 4.061786 2.141733 3.045280 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072830 1.822986 0.000000 14 C 2.493480 3.478428 2.743095 0.000000 15 H 3.320268 4.208004 3.699331 1.084768 0.000000 16 H 2.682667 3.742609 2.535942 1.083999 1.752437 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): 4.7389288 3.1537310 2.1493115 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2981911117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000025 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. 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. SCF Done: E(RHF) = -231.686068666 A.U. after 9 cycles NFock= 9 Conv=0.80D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001438962 -0.000347665 0.000273713 2 1 0.000018946 -0.000147136 0.000011370 3 6 -0.000436654 0.001015347 0.001097172 4 1 -0.000055790 0.000054451 0.000285240 5 1 -0.000160809 0.000233568 0.000050405 6 6 0.005272863 -0.000647984 0.000016776 7 1 0.000589819 -0.000222529 -0.000017703 8 1 0.000559035 0.000059197 0.000010455 9 6 -0.001439133 -0.000346530 -0.000273656 10 1 -0.000019031 -0.000147114 -0.000011357 11 6 -0.005273465 -0.000644069 -0.000016792 12 1 -0.000589993 -0.000222092 0.000017707 13 1 -0.000559018 0.000059610 -0.000010464 14 6 0.000437452 0.001015072 -0.001097207 15 1 0.000055830 0.000054412 -0.000285251 16 1 0.000160986 0.000233463 -0.000050408 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273465 RMS 0.001187119 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009075680 at pt 72 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.59838 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488906 0.010378 -0.284834 2 1 0 1.936673 -0.109066 -1.256314 3 6 0 0.739517 -1.182881 0.252461 4 1 0 1.217336 -2.101923 -0.070026 5 1 0 0.740001 -1.171963 1.336452 6 6 0 1.555072 1.173647 0.327444 7 1 0 2.055013 2.017877 -0.108879 8 1 0 1.106122 1.332360 1.289015 9 6 0 -1.488902 0.011478 0.284831 10 1 0 -1.936766 -0.107615 1.256310 11 6 0 -1.554201 1.174784 -0.327470 12 1 0 -2.053522 2.019392 0.108832 13 1 0 -1.105125 1.333147 -1.289039 14 6 0 -0.740390 -1.182344 -0.252433 15 1 0 -1.218883 -2.101027 0.070078 16 1 0 -0.740866 -1.171454 -1.336424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.508023 2.205144 0.000000 4 H 2.140492 2.428210 1.084872 0.000000 5 H 2.141811 3.047000 1.084046 1.752386 0.000000 6 C 1.316229 2.073466 2.494790 3.316837 2.680359 7 H 2.093201 2.419607 3.479360 4.204279 3.740764 8 H 2.090732 3.040761 2.745047 3.695086 2.531389 9 C 3.031807 3.758220 2.528516 3.451972 2.733943 10 H 3.758228 4.617013 3.053916 3.960403 2.881726 11 C 3.258552 3.833696 3.340067 4.299361 3.679568 12 H 4.091443 4.723940 4.251617 5.264574 4.415379 13 H 3.080120 3.366539 3.479845 4.321981 4.071028 14 C 2.528516 3.053910 1.563663 2.170619 2.171686 15 H 3.451972 3.960398 2.170619 2.440244 2.510795 16 H 2.733944 2.881718 2.171686 2.510795 3.055689 6 7 8 9 10 6 C 0.000000 7 H 1.073798 0.000000 8 H 1.073017 1.823303 0.000000 9 C 3.258562 4.091451 3.080140 0.000000 10 H 3.833713 4.723956 3.366566 1.076353 0.000000 11 C 3.177498 3.712818 3.116917 1.316229 2.073466 12 H 3.712819 4.114299 3.442120 2.093201 2.419607 13 H 3.116906 3.442108 3.396465 2.090732 3.040761 14 C 3.340074 4.251623 3.479857 1.508023 2.205145 15 H 4.299366 5.264579 4.321990 2.140492 2.428208 16 H 3.679577 4.415386 4.071042 2.141811 3.046999 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 H 1.073017 1.823303 0.000000 14 C 2.494790 3.479360 2.745047 0.000000 15 H 3.316839 4.204281 3.695090 1.084872 0.000000 16 H 2.680362 3.740766 2.531394 1.084046 1.752385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7633329 3.0968544 2.1289459 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8724167690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. 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. SCF Done: E(RHF) = -231.686862303 A.U. after 9 cycles NFock= 9 Conv=0.62D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 4.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-15 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001206165 -0.000287846 0.000272721 2 1 -0.000006621 -0.000123769 0.000012726 3 6 -0.000400323 0.000916410 0.001035006 4 1 -0.000054996 0.000059194 0.000268048 5 1 -0.000149113 0.000215636 0.000035879 6 6 0.004584782 -0.000624863 -0.000018253 7 1 0.000499700 -0.000200148 -0.000027557 8 1 0.000508086 0.000043040 0.000004841 9 6 -0.001206306 -0.000286897 -0.000272674 10 1 0.000006551 -0.000123767 -0.000012716 11 6 -0.004585340 -0.000621466 0.000018243 12 1 -0.000499855 -0.000199777 0.000027562 13 1 -0.000508077 0.000043414 -0.000004848 14 6 0.000401033 0.000916147 -0.001035040 15 1 0.000055039 0.000059154 -0.000268057 16 1 0.000149276 0.000215537 -0.000035882 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585340 RMS 0.001037008 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010814470 at pt 72 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91271 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495680 0.007963 -0.283565 2 1 0 1.936328 -0.118148 -1.257533 3 6 0 0.736979 -1.177271 0.258565 4 1 0 1.214966 -2.100474 -0.051883 5 1 0 0.729154 -1.156718 1.342429 6 6 0 1.581961 1.170406 0.327666 7 1 0 2.091276 2.007130 -0.112168 8 1 0 1.140680 1.335869 1.291837 9 6 0 -1.495678 0.009069 0.283563 10 1 0 -1.936427 -0.116697 1.257529 11 6 0 -1.581093 1.171563 -0.327692 12 1 0 -2.089793 2.008672 0.112121 13 1 0 -1.139682 1.336681 -1.291863 14 6 0 -0.737848 -1.176736 -0.258537 15 1 0 -1.216513 -2.099580 0.051934 16 1 0 -0.730008 -1.156217 -1.342402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076424 0.000000 3 C 1.508082 2.204253 0.000000 4 H 2.139623 2.429727 1.084968 0.000000 5 H 2.141939 3.048885 1.084088 1.752368 0.000000 6 C 1.316176 2.073356 2.496068 3.313216 2.678158 7 H 2.093030 2.419230 3.480225 4.200472 3.739139 8 H 2.090754 3.040807 2.747089 3.690469 2.526837 9 C 3.044644 3.764282 2.528396 3.451129 2.725828 10 H 3.764289 4.617766 3.044642 3.947304 2.862547 11 C 3.289749 3.860079 3.351742 4.312801 3.680685 12 H 4.124927 4.754889 4.261727 5.275738 4.413595 13 H 3.118861 3.402873 3.499377 4.346948 4.080329 14 C 2.528396 3.044637 1.562853 2.170134 2.171540 15 H 3.451129 3.947300 2.170134 2.433694 2.517933 16 H 2.725828 2.862540 2.171540 2.517933 3.055728 6 7 8 9 10 6 C 0.000000 7 H 1.073761 0.000000 8 H 1.073188 1.823582 0.000000 9 C 3.289758 4.124934 3.118878 0.000000 10 H 3.860095 4.754903 3.402898 1.076424 0.000000 11 C 3.230233 3.772389 3.171423 1.316177 2.073356 12 H 3.772390 4.187081 3.504334 2.093030 2.419230 13 H 3.171413 3.504322 3.446093 2.090754 3.040807 14 C 3.351748 4.261732 3.499387 1.508082 2.204253 15 H 4.312805 5.275742 4.346957 2.139623 2.429724 16 H 3.680693 4.413602 4.080341 2.141939 3.048884 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073188 1.823582 0.000000 14 C 2.496067 3.480225 2.747089 0.000000 15 H 3.313218 4.200473 3.690472 1.084968 0.000000 16 H 2.678161 3.739141 2.526842 1.084088 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7890053 3.0419873 2.1092628 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4673977811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. 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. SCF Done: E(RHF) = -231.687556395 A.U. after 9 cycles NFock= 9 Conv=0.53D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 4.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.73D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001009639 -0.000224048 0.000264281 2 1 -0.000024148 -0.000100957 0.000015650 3 6 -0.000359734 0.000819659 0.000944659 4 1 -0.000054232 0.000063004 0.000244711 5 1 -0.000133813 0.000194793 0.000020955 6 6 0.003976010 -0.000601817 -0.000030276 7 1 0.000423166 -0.000180309 -0.000030646 8 1 0.000458444 0.000027676 -0.000001113 9 6 -0.001009745 -0.000223254 -0.000264241 10 1 0.000024092 -0.000100969 -0.000015643 11 6 -0.003976530 -0.000598878 0.000030271 12 1 -0.000423304 -0.000179994 0.000030651 13 1 -0.000458443 0.000028012 0.000001109 14 6 0.000360362 0.000819415 -0.000944690 15 1 0.000054279 0.000062965 -0.000244719 16 1 0.000133959 0.000194703 -0.000020957 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976530 RMS 0.000902835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012978497 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22704 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502158 0.005622 -0.282210 2 1 0 1.934814 -0.126822 -1.258994 3 6 0 0.734376 -1.171496 0.264824 4 1 0 1.212495 -2.098785 -0.033310 5 1 0 0.718062 -1.141064 1.348397 6 6 0 1.608750 1.166905 0.327900 7 1 0 2.126757 1.996154 -0.115840 8 1 0 1.176122 1.338829 1.295030 9 6 0 -1.502157 0.006733 0.282208 10 1 0 -1.934918 -0.125371 1.258992 11 6 0 -1.607886 1.168082 -0.327926 12 1 0 -2.125283 1.997722 0.115794 13 1 0 -1.175123 1.339667 -1.295056 14 6 0 -0.735240 -1.170963 -0.264797 15 1 0 -1.214041 -2.097893 0.033361 16 1 0 -0.718904 -1.140571 -1.348370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.508092 2.203274 0.000000 4 H 2.138781 2.431601 1.085056 0.000000 5 H 2.142096 3.050846 1.084122 1.752371 0.000000 6 C 1.316121 2.073230 2.497324 3.309414 2.676090 7 H 2.092850 2.418815 3.481039 4.196571 3.737720 8 H 2.090796 3.040853 2.749217 3.685512 2.522407 9 C 3.056874 3.769073 2.527965 3.449941 2.717272 10 H 3.769079 4.616826 3.034449 3.933270 2.842170 11 C 3.320509 3.885149 3.363209 4.325941 3.681338 12 H 4.157548 4.784153 4.271277 5.286243 4.410885 13 H 3.158064 3.438546 3.519283 4.372148 4.089746 14 C 2.527965 3.034444 1.562137 2.169819 2.171491 15 H 3.449941 3.933267 2.169819 2.427452 2.525443 16 H 2.717272 2.842164 2.171491 2.525443 3.055719 6 7 8 9 10 6 C 0.000000 7 H 1.073727 0.000000 8 H 1.073343 1.823826 0.000000 9 C 3.320517 4.157554 3.158079 0.000000 10 H 3.885163 4.784166 3.438568 1.076494 0.000000 11 C 3.282812 3.831219 3.227048 1.316121 2.073230 12 H 3.831221 4.258346 3.567074 2.092850 2.418815 13 H 3.227040 3.567063 3.498128 2.090796 3.040853 14 C 3.363214 4.271282 3.519292 1.508092 2.203275 15 H 4.325946 5.286247 4.372155 2.138781 2.431599 16 H 3.681345 4.410891 4.089756 2.142096 3.050845 11 12 13 14 15 11 C 0.000000 12 H 1.073727 0.000000 13 H 1.073343 1.823826 0.000000 14 C 2.497324 3.481039 2.749217 0.000000 15 H 3.309416 4.196572 3.685515 1.085056 0.000000 16 H 2.676093 3.737721 2.522411 1.084123 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8160191 2.9888314 2.0901373 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0799997267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 0.000027 0.000000 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. 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. SCF Done: E(RHF) = -231.688160396 A.U. after 9 cycles NFock= 9 Conv=0.50D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.31D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-08 3.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 1.66D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846284 -0.000157760 0.000249011 2 1 -0.000034810 -0.000078819 0.000019122 3 6 -0.000314408 0.000726199 0.000832161 4 1 -0.000052853 0.000065116 0.000216324 5 1 -0.000115745 0.000171753 0.000007179 6 6 0.003434665 -0.000578906 -0.000023967 7 1 0.000357719 -0.000162341 -0.000028499 8 1 0.000410097 0.000013054 -0.000006595 9 6 -0.000846352 -0.000157096 -0.000248979 10 1 0.000034768 -0.000078839 -0.000019117 11 6 -0.003435152 -0.000576372 0.000023965 12 1 -0.000357843 -0.000162075 0.000028503 13 1 -0.000410105 0.000013353 0.000006593 14 6 0.000314960 0.000725982 -0.000832190 15 1 0.000052900 0.000065077 -0.000216331 16 1 0.000115873 0.000171675 -0.000007181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435152 RMS 0.000782164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015492850 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.54138 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508392 0.003425 -0.280814 2 1 0 1.932326 -0.134884 -1.260681 3 6 0 0.731767 -1.165577 0.271051 4 1 0 1.209902 -2.096813 -0.014796 5 1 0 0.707047 -1.125266 1.354170 6 6 0 1.635514 1.163107 0.328286 7 1 0 2.161672 1.984951 -0.119549 8 1 0 1.212377 1.341064 1.298673 9 6 0 -1.508392 0.004541 0.280812 10 1 0 -1.932435 -0.133435 1.260679 11 6 0 -1.634653 1.164304 -0.328312 12 1 0 -2.160207 1.986546 0.119503 13 1 0 -1.211378 1.341928 -1.298700 14 6 0 -0.732627 -1.165046 -0.271023 15 1 0 -1.211446 -2.095923 0.014846 16 1 0 -0.707877 -1.124779 -1.354144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076564 0.000000 3 C 1.508068 2.202243 0.000000 4 H 2.137958 2.433781 1.085136 0.000000 5 H 2.142258 3.052804 1.084151 1.752380 0.000000 6 C 1.316064 2.073088 2.498561 3.305439 2.674162 7 H 2.092660 2.418363 3.481814 4.192569 3.736473 8 H 2.090856 3.040895 2.751407 3.680245 2.518177 9 C 3.068618 3.772822 2.527368 3.448507 2.708640 10 H 3.772827 4.614503 3.023683 3.918670 2.821230 11 C 3.350915 3.909034 3.374541 4.338741 3.681906 12 H 4.189467 4.811881 4.280463 5.296177 4.407824 13 H 3.197629 3.473514 3.539423 4.397266 4.099404 14 C 2.527368 3.023679 1.561504 2.169622 2.171520 15 H 3.448507 3.918667 2.169623 2.421530 2.533097 16 H 2.708640 2.821224 2.171519 2.533097 3.055646 6 7 8 9 10 6 C 0.000000 7 H 1.073697 0.000000 8 H 1.073483 1.824036 0.000000 9 C 3.350922 4.189473 3.197643 0.000000 10 H 3.909047 4.811892 3.473534 1.076564 0.000000 11 C 3.335434 3.889618 3.283885 1.316064 2.073088 12 H 3.889619 4.328485 3.630621 2.092660 2.418363 13 H 3.283878 3.630612 3.552595 2.090856 3.040895 14 C 3.374546 4.280466 3.539431 1.508068 2.202243 15 H 4.338745 5.296180 4.397272 2.137958 2.433780 16 H 3.681912 4.407829 4.099414 2.142258 3.052803 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073483 1.824035 0.000000 14 C 2.498561 3.481814 2.751407 0.000000 15 H 3.305441 4.192571 3.680248 1.085136 0.000000 16 H 2.674163 3.736474 2.518181 1.084151 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8444720 2.9370549 2.0714269 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7064937570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 0.000031 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. 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. SCF Done: E(RHF) = -231.688682307 A.U. after 9 cycles NFock= 9 Conv=0.52D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 4.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710122 -0.000090314 0.000227973 2 1 -0.000040323 -0.000057428 0.000022321 3 6 -0.000265365 0.000636646 0.000705308 4 1 -0.000050287 0.000064969 0.000184477 5 1 -0.000096055 0.000147454 -0.000004128 6 6 0.002950494 -0.000556323 -0.000004016 7 1 0.000301244 -0.000145567 -0.000022778 8 1 0.000363416 -0.000000892 -0.000011040 9 6 -0.000710149 -0.000089755 -0.000227949 10 1 0.000040295 -0.000057452 -0.000022319 11 6 -0.002950952 -0.000554150 0.000004017 12 1 -0.000301354 -0.000145343 0.000022782 13 1 -0.000363432 -0.000000627 0.000011040 14 6 0.000265846 0.000636461 -0.000705333 15 1 0.000050335 0.000064932 -0.000184482 16 1 0.000096165 0.000147389 0.000004126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950952 RMS 0.000673130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018297254 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.85572 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514425 0.001461 -0.279434 2 1 0 1.928991 -0.142081 -1.262625 3 6 0 0.729222 -1.159537 0.277048 4 1 0 1.207191 -2.094525 0.003138 5 1 0 0.696454 -1.109606 1.359575 6 6 0 1.662331 1.158966 0.328986 7 1 0 2.196197 1.973540 -0.122923 8 1 0 1.249436 1.342345 1.302908 9 6 0 -1.514426 0.002581 0.279432 10 1 0 -1.929104 -0.140634 1.262625 11 6 0 -1.661473 1.160183 -0.329012 12 1 0 -2.194740 1.975161 0.122877 13 1 0 -1.248437 1.343237 -1.302935 14 6 0 -0.730077 -1.159008 -0.277021 15 1 0 -1.208733 -2.093637 -0.003088 16 1 0 -0.697272 -1.109127 -1.359549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508023 2.201195 0.000000 4 H 2.137147 2.436225 1.085211 0.000000 5 H 2.142404 3.054699 1.084173 1.752381 0.000000 6 C 1.316005 2.072934 2.499770 3.301293 2.672350 7 H 2.092464 2.417886 3.482552 4.188458 3.735347 8 H 2.090932 3.040933 2.753621 3.674679 2.514173 9 C 3.079979 3.775710 2.526753 3.446939 2.700307 10 H 3.775715 4.611050 3.012677 3.903888 2.800332 11 C 3.381039 3.931788 3.385829 4.351170 3.682810 12 H 4.220811 4.838128 4.289482 5.305640 4.405021 13 H 3.237488 3.507683 3.559686 4.422007 4.109501 14 C 2.526753 3.012673 1.560944 2.169490 2.171607 15 H 3.446939 3.903885 2.169490 2.415932 2.540650 16 H 2.700307 2.800326 2.171607 2.540650 3.055504 6 7 8 9 10 6 C 0.000000 7 H 1.073669 0.000000 8 H 1.073608 1.824214 0.000000 9 C 3.381045 4.220816 3.237500 0.000000 10 H 3.931799 4.838138 3.507701 1.076631 0.000000 11 C 3.388309 3.947866 3.342116 1.316005 2.072934 12 H 3.947867 4.397812 3.695305 2.092464 2.417886 13 H 3.342109 3.695297 3.609680 2.090932 3.040933 14 C 3.385833 4.289485 3.559693 1.508023 2.201195 15 H 4.351174 5.305642 4.422013 2.137147 2.436224 16 H 3.682815 4.405025 4.109509 2.142404 3.054699 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073608 1.824214 0.000000 14 C 2.499770 3.482552 2.753621 0.000000 15 H 3.301295 4.188459 3.674681 1.085211 0.000000 16 H 2.672351 3.735348 2.514176 1.084173 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8744643 2.8863544 2.0530010 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3432417258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. 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. SCF Done: E(RHF) = -231.689129284 A.U. after 9 cycles NFock= 9 Conv=0.65D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-08 3.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594107 -0.000022785 0.000202729 2 1 -0.000042673 -0.000036783 0.000024898 3 6 -0.000214676 0.000551339 0.000572754 4 1 -0.000046166 0.000062290 0.000151047 5 1 -0.000076043 0.000122913 -0.000012059 6 6 0.002515301 -0.000534577 0.000024849 7 1 0.000252076 -0.000129370 -0.000015158 8 1 0.000319101 -0.000014265 -0.000014340 9 6 -0.000594092 -0.000022317 -0.000202711 10 1 0.000042658 -0.000036809 -0.000024898 11 6 -0.002515733 -0.000532729 -0.000024845 12 1 -0.000252174 -0.000129182 0.000015162 13 1 -0.000319125 -0.000014033 0.000014342 14 6 0.000215092 0.000551189 -0.000572776 15 1 0.000046212 0.000062256 -0.000151052 16 1 0.000076134 0.000122862 0.000012058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515733 RMS 0.000574540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021410656 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.17005 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520258 -0.000166 -0.278142 2 1 0 1.924798 -0.148081 -1.264927 3 6 0 0.726819 -1.153410 0.282617 4 1 0 1.204399 -2.091898 0.019954 5 1 0 0.686636 -1.094388 1.364454 6 6 0 1.689266 1.154427 0.330191 7 1 0 2.230430 1.961968 -0.125577 8 1 0 1.287364 1.342374 1.307959 9 6 0 -1.520260 0.000959 0.278141 10 1 0 -1.924914 -0.146636 1.264927 11 6 0 -1.688412 1.155664 -0.330217 12 1 0 -2.228982 1.963614 0.125531 13 1 0 -1.286367 1.343293 -1.307987 14 6 0 -0.727669 -1.152882 -0.282590 15 1 0 -1.205939 -2.091012 -0.019904 16 1 0 -0.687443 -1.093916 -1.364429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076697 0.000000 3 C 1.507968 2.200167 0.000000 4 H 2.136345 2.438918 1.085281 0.000000 5 H 2.142515 3.056500 1.084191 1.752366 0.000000 6 C 1.315948 2.072777 2.500936 3.296964 2.670606 7 H 2.092269 2.417403 3.483253 4.184226 3.734275 8 H 2.091021 3.040973 2.755807 3.668796 2.510353 9 C 3.090987 3.777790 2.526252 3.445355 2.692629 10 H 3.777794 4.606565 3.001702 3.889293 2.779988 11 C 3.410896 3.953317 3.397164 4.363213 3.684494 12 H 4.251609 4.862768 4.298520 5.314736 4.403082 13 H 3.277591 3.540852 3.580009 4.446108 4.120312 14 C 2.526252 3.001699 1.560447 2.169371 2.171736 15 H 3.445355 3.889290 2.169371 2.410667 2.547852 16 H 2.692629 2.779983 2.171736 2.547851 3.055306 6 7 8 9 10 6 C 0.000000 7 H 1.073642 0.000000 8 H 1.073722 1.824362 0.000000 9 C 3.410902 4.251614 3.277602 0.000000 10 H 3.953327 4.862777 3.540866 1.076697 0.000000 11 C 3.441634 4.006161 3.402018 1.315948 2.072777 12 H 4.006162 4.466476 3.761485 2.092269 2.417403 13 H 3.402012 3.761477 3.669778 2.091021 3.040973 14 C 3.397168 4.298523 3.580015 1.507968 2.200167 15 H 4.363216 5.314739 4.446113 2.136345 2.438916 16 H 3.684498 4.403086 4.120319 2.142515 3.056499 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073722 1.824362 0.000000 14 C 2.500935 3.483253 2.755807 0.000000 15 H 3.296965 4.184228 3.668798 1.085281 0.000000 16 H 2.670607 3.734275 2.510356 1.084191 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9060677 2.8365159 2.0347718 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9874146738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. 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. SCF Done: E(RHF) = -231.689508187 A.U. after 9 cycles NFock= 9 Conv=0.77D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 3.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.46D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491911 0.000044166 0.000175388 2 1 -0.000043767 -0.000016821 0.000027156 3 6 -0.000165045 0.000470568 0.000442840 4 1 -0.000040373 0.000057075 0.000117917 5 1 -0.000056980 0.000099091 -0.000016200 6 6 0.002123208 -0.000514571 0.000057992 7 1 0.000209055 -0.000113296 -0.000007171 8 1 0.000278081 -0.000027258 -0.000017097 9 6 -0.000491853 0.000044556 -0.000175375 10 1 0.000043765 -0.000016848 -0.000027157 11 6 -0.002123618 -0.000513014 -0.000057986 12 1 -0.000209140 -0.000113141 0.000007174 13 1 -0.000278113 -0.000027056 0.000017100 14 6 0.000165400 0.000470453 -0.000442859 15 1 0.000040415 0.000057045 -0.000117920 16 1 0.000057054 0.000099052 0.000016199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123618 RMS 0.000485872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025037677 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.48436 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525827 -0.001323 -0.277022 2 1 0 1.919553 -0.152453 -1.267756 3 6 0 0.724640 -1.147247 0.287562 4 1 0 1.201607 -2.088918 0.035095 5 1 0 0.677949 -1.079946 1.368669 6 6 0 1.716350 1.149426 0.332120 7 1 0 2.264351 1.950323 -0.127126 8 1 0 1.326308 1.340764 1.314140 9 6 0 -1.525829 -0.000194 0.277021 10 1 0 -1.919671 -0.151012 1.267756 11 6 0 -1.715501 1.150683 -0.332146 12 1 0 -2.262912 1.951994 0.127080 13 1 0 -1.325313 1.341712 -1.314168 14 6 0 -0.725486 -1.146721 -0.287535 15 1 0 -1.203146 -2.088034 -0.035045 16 1 0 -0.678745 -1.079480 -1.368644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076761 0.000000 3 C 1.507912 2.199192 0.000000 4 H 2.135553 2.441877 1.085348 0.000000 5 H 2.142574 3.058196 1.084206 1.752331 0.000000 6 C 1.315894 2.072627 2.502036 3.292424 2.668859 7 H 2.092083 2.416938 3.483909 4.179857 3.733176 8 H 2.091124 3.041023 2.757910 3.662543 2.506627 9 C 3.101544 3.778912 2.525957 3.443865 2.685927 10 H 3.778916 4.600920 2.990928 3.875218 2.760568 11 C 3.440401 3.973304 3.408637 4.374859 3.687422 12 H 4.281739 4.885415 4.307728 5.323563 4.402598 13 H 3.317893 3.572652 3.600384 4.469347 4.132203 14 C 2.525957 2.990925 1.560001 2.169220 2.171889 15 H 3.443865 3.875216 2.169220 2.405776 2.554442 16 H 2.685927 2.760564 2.171889 2.554442 3.055079 6 7 8 9 10 6 C 0.000000 7 H 1.073615 0.000000 8 H 1.073827 1.824481 0.000000 9 C 3.440406 4.281743 3.317902 0.000000 10 H 3.973312 4.885422 3.572664 1.076761 0.000000 11 C 3.495547 4.064564 3.463956 1.315894 2.072627 12 H 4.064565 4.534395 3.829519 2.092083 2.416938 13 H 3.463951 3.829513 3.733510 2.091124 3.041023 14 C 3.408640 4.307730 3.600389 1.507912 2.199192 15 H 4.374862 5.323565 4.469351 2.135553 2.441875 16 H 3.687425 4.402601 4.132209 2.142574 3.058195 11 12 13 14 15 11 C 0.000000 12 H 1.073615 0.000000 13 H 1.073827 1.824481 0.000000 14 C 2.502036 3.483909 2.757910 0.000000 15 H 3.292425 4.179858 3.662545 1.085348 0.000000 16 H 2.668860 3.733177 2.506629 1.084206 1.752331 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): 4.9392884 2.7874690 2.0167215 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6376377236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000008 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. 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. SCF Done: E(RHF) = -231.689825996 A.U. after 9 cycles NFock= 9 Conv=0.94D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.39D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399513 0.000110284 0.000148365 2 1 -0.000045146 0.000002640 0.000030258 3 6 -0.000119151 0.000394741 0.000322600 4 1 -0.000033079 0.000049573 0.000086732 5 1 -0.000039924 0.000076781 -0.000016651 6 6 0.001770655 -0.000497700 0.000091068 7 1 0.000171584 -0.000097028 -0.000000075 8 1 0.000241349 -0.000040169 -0.000020741 9 6 -0.000399412 0.000110604 -0.000148358 10 1 0.000045157 0.000002611 -0.000030261 11 6 -0.001771045 -0.000496405 -0.000091061 12 1 -0.000171657 -0.000096901 0.000000078 13 1 -0.000241388 -0.000039995 0.000020747 14 6 0.000119448 0.000394660 -0.000322616 15 1 0.000033115 0.000049549 -0.000086735 16 1 0.000039981 0.000076754 0.000016651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771045 RMS 0.000407231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029780993 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.79863 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530985 -0.001848 -0.276164 2 1 0 1.912855 -0.154649 -1.271342 3 6 0 0.722771 -1.141132 0.291686 4 1 0 1.198945 -2.085585 0.047977 5 1 0 0.670750 -1.066667 1.372096 6 6 0 1.743559 1.143896 0.335010 7 1 0 2.297789 1.938747 -0.127191 8 1 0 1.366473 1.337043 1.321835 9 6 0 -1.530988 -0.000714 0.276164 10 1 0 -1.912974 -0.153213 1.271344 11 6 0 -1.742714 1.145173 -0.335036 12 1 0 -2.296359 1.940442 0.127146 13 1 0 -1.365482 1.338020 -1.321863 14 6 0 -0.723612 -1.140607 -0.291660 15 1 0 -1.200481 -2.084703 -0.047928 16 1 0 -0.671536 -1.066206 -1.372071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.507858 2.198297 0.000000 4 H 2.134778 2.445155 1.085416 0.000000 5 H 2.142570 3.059799 1.084221 1.752277 0.000000 6 C 1.315846 2.072498 2.503046 3.287634 2.667031 7 H 2.091910 2.416519 3.484508 4.175331 3.731974 8 H 2.091242 3.041093 2.759875 3.655839 2.502874 9 C 3.111390 3.778694 2.525910 3.442570 2.680480 10 H 3.778697 4.593716 2.980413 3.861959 2.742294 11 C 3.469327 3.991164 3.420319 4.386098 3.692065 12 H 4.310883 4.905370 4.317211 5.332196 4.404128 13 H 3.358311 3.602514 3.620847 4.491528 4.145621 14 C 2.525910 2.980411 1.559588 2.169000 2.172049 15 H 3.442570 3.861958 2.169000 2.401343 2.560151 16 H 2.680480 2.742291 2.172049 2.560151 3.054863 6 7 8 9 10 6 C 0.000000 7 H 1.073586 0.000000 8 H 1.073929 1.824575 0.000000 9 C 3.469331 4.310886 3.358318 0.000000 10 H 3.991171 4.905376 3.602524 1.076825 0.000000 11 C 3.550079 4.122939 3.528325 1.315846 2.072498 12 H 4.122939 4.601183 3.899706 2.091910 2.416519 13 H 3.528321 3.899701 3.801673 2.091242 3.041093 14 C 3.420322 4.317213 3.620852 1.507858 2.198297 15 H 4.386100 5.332197 4.491531 2.134778 2.445154 16 H 3.692068 4.404130 4.145626 2.142570 3.059798 11 12 13 14 15 11 C 0.000000 12 H 1.073586 0.000000 13 H 1.073929 1.824575 0.000000 14 C 2.503046 3.484508 2.759875 0.000000 15 H 3.287635 4.175332 3.655841 1.085416 0.000000 16 H 2.667032 3.731974 2.502875 1.084221 1.752277 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): 4.9740208 2.7393302 1.9989211 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2944549165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 -0.000119 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. 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. SCF Done: E(RHF) = -231.690090090 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.04D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316077 0.000175578 0.000124048 2 1 -0.000047831 0.000021856 0.000036332 3 6 -0.000079213 0.000324534 0.000217042 4 1 -0.000024738 0.000040277 0.000058752 5 1 -0.000025578 0.000056590 -0.000014024 6 6 0.001456149 -0.000485676 0.000120370 7 1 0.000139531 -0.000080460 0.000005328 8 1 0.000209849 -0.000053425 -0.000027691 9 6 -0.000315933 0.000175834 -0.000124046 10 1 0.000047854 0.000021824 -0.000036337 11 6 -0.001456524 -0.000484615 -0.000120361 12 1 -0.000139591 -0.000080357 -0.000005325 13 1 -0.000209896 -0.000053274 0.000027698 14 6 0.000079457 0.000324482 -0.000217054 15 1 0.000024768 0.000040259 -0.000058754 16 1 0.000025620 0.000056573 0.000014023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456524 RMS 0.000339304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.037041069 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11284 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535506 -0.001551 -0.275657 2 1 0 1.904145 -0.154022 -1.275935 3 6 0 0.721294 -1.135183 0.294797 4 1 0 1.196583 -2.081916 0.057988 5 1 0 0.665388 -1.055004 1.374623 6 6 0 1.770775 1.137780 0.339094 7 1 0 2.330398 1.927445 -0.125423 8 1 0 1.408046 1.330677 1.331446 9 6 0 -1.535508 -0.000414 0.275657 10 1 0 -1.904263 -0.152591 1.275937 11 6 0 -1.769935 1.139077 -0.339120 12 1 0 -2.328976 1.929165 0.125379 13 1 0 -1.407061 1.331685 -1.331475 14 6 0 -0.722131 -1.134658 -0.294771 15 1 0 -1.198117 -2.081036 -0.057940 16 1 0 -0.666165 -1.054546 -1.374598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.507806 2.197502 0.000000 4 H 2.134035 2.448831 1.085487 0.000000 5 H 2.142497 3.061331 1.084240 1.752211 0.000000 6 C 1.315806 2.072404 2.503943 3.282554 2.665052 7 H 2.091757 2.416169 3.485038 4.170630 3.730603 8 H 2.091377 3.041198 2.761654 3.648589 2.498975 9 C 3.120108 3.776539 2.526108 3.441563 2.676533 10 H 3.776541 4.584324 2.970130 3.849797 2.725287 11 C 3.497284 4.006069 3.432248 4.396899 3.698878 12 H 4.338515 4.921652 4.327017 5.340681 4.408184 13 H 3.398671 3.629669 3.641441 4.512454 4.161044 14 C 2.526108 2.970128 1.559188 2.168687 2.172194 15 H 3.441563 3.849796 2.168687 2.397505 2.564688 16 H 2.676533 2.725285 2.172194 2.564688 3.054709 6 7 8 9 10 6 C 0.000000 7 H 1.073557 0.000000 8 H 1.074032 1.824646 0.000000 9 C 3.497287 4.338517 3.398677 0.000000 10 H 4.006075 4.921657 3.629677 1.076893 0.000000 11 C 3.605080 4.180899 3.595423 1.315806 2.072404 12 H 4.180900 4.666119 3.972168 2.091757 2.416169 13 H 3.595420 3.972164 3.875045 2.091377 3.041198 14 C 3.432250 4.327018 3.641444 1.507806 2.197502 15 H 4.396900 5.340683 4.512457 2.134035 2.448830 16 H 3.698880 4.408186 4.161048 2.142497 3.061330 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074032 1.824646 0.000000 14 C 2.503943 3.485037 2.761654 0.000000 15 H 3.282555 4.170630 3.648591 1.085487 0.000000 16 H 2.665052 3.730603 2.498976 1.084240 1.752211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0100013 2.6924311 1.9815388 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9605355570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000069 0.000000 Rot= 1.000000 0.000000 -0.000145 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. 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. SCF Done: E(RHF) = -231.690308377 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 7.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 2.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.29D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243707 0.000239640 0.000104265 2 1 -0.000052385 0.000041055 0.000048351 3 6 -0.000046618 0.000260854 0.000129059 4 1 -0.000016155 0.000030062 0.000034859 5 1 -0.000014219 0.000038981 -0.000009522 6 6 0.001179807 -0.000479917 0.000143242 7 1 0.000112935 -0.000063786 0.000008850 8 1 0.000184411 -0.000067483 -0.000041156 9 6 -0.000243520 0.000239841 -0.000104267 10 1 0.000052422 0.000041020 -0.000048358 11 6 -0.001180173 -0.000479061 -0.000143232 12 1 -0.000112983 -0.000063703 -0.000008848 13 1 -0.000184468 -0.000067350 0.000041164 14 6 0.000046815 0.000260825 -0.000129069 15 1 0.000016177 0.000030051 -0.000034861 16 1 0.000014248 0.000038972 0.000009521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180173 RMS 0.000283247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049471821 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42698 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539117 -0.000243 -0.275566 2 1 0 1.892837 -0.149915 -1.281717 3 6 0 0.720287 -1.129550 0.296722 4 1 0 1.194712 -2.077951 0.064542 5 1 0 0.662169 -1.045449 1.376159 6 6 0 1.797762 1.131050 0.344552 7 1 0 2.361675 1.916677 -0.121553 8 1 0 1.451079 1.321164 1.343273 9 6 0 -1.539118 0.000897 0.275566 10 1 0 -1.892950 -0.148492 1.281719 11 6 0 -1.796927 1.132366 -0.344578 12 1 0 -2.360261 1.918419 0.121508 13 1 0 -1.450101 1.322202 -1.343303 14 6 0 -0.721119 -1.129027 -0.296696 15 1 0 -1.196243 -2.077073 -0.064493 16 1 0 -0.662940 -1.044993 -1.376134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076968 0.000000 3 C 1.507758 2.196822 0.000000 4 H 2.133345 2.452981 1.085565 0.000000 5 H 2.142356 3.062813 1.084267 1.752142 0.000000 6 C 1.315776 2.072356 2.504706 3.277157 2.662880 7 H 2.091626 2.415904 3.485485 4.165751 3.729027 8 H 2.091532 3.041348 2.763209 3.640722 2.494857 9 C 3.127184 3.771762 2.526513 3.440926 2.674287 10 H 3.771763 4.572022 2.960017 3.839009 2.709628 11 C 3.523742 4.017068 3.444401 4.407201 3.708229 12 H 4.363952 4.933142 4.337118 5.349024 4.415172 13 H 3.438655 3.653239 3.662152 4.531899 4.178867 14 C 2.526513 2.960015 1.558780 2.168262 2.172306 15 H 3.440926 3.839008 2.168262 2.394435 2.567766 16 H 2.674287 2.709626 2.172306 2.567766 3.054673 6 7 8 9 10 6 C 0.000000 7 H 1.073527 0.000000 8 H 1.074140 1.824702 0.000000 9 C 3.523744 4.363954 3.438660 0.000000 10 H 4.017072 4.933145 3.653246 1.076968 0.000000 11 C 3.660149 4.237789 3.665246 1.315776 2.072356 12 H 4.237789 4.728187 4.046694 2.091626 2.415904 13 H 3.665243 4.046691 3.954053 2.091532 3.041348 14 C 3.444402 4.337119 3.662154 1.507758 2.196822 15 H 4.407202 5.349025 4.531901 2.133345 2.452980 16 H 3.708231 4.415173 4.178869 2.142356 3.062813 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074140 1.824702 0.000000 14 C 2.504706 3.485485 2.763209 0.000000 15 H 3.277158 4.165752 3.640724 1.085565 0.000000 16 H 2.662880 3.729028 2.494858 1.084267 1.752142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0467853 2.6473081 1.9648255 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6404594569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. 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. SCF Done: E(RHF) = -231.690489198 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185863 0.000300759 0.000089769 2 1 -0.000058929 0.000060108 0.000069403 3 6 -0.000021788 0.000204578 0.000059755 4 1 -0.000008496 0.000020384 0.000015683 5 1 -0.000005673 0.000024334 -0.000005081 6 6 0.000942742 -0.000480487 0.000158490 7 1 0.000091642 -0.000047697 0.000011067 8 1 0.000165511 -0.000082461 -0.000064333 9 6 -0.000185634 0.000300914 -0.000089773 10 1 0.000058978 0.000060067 -0.000069411 11 6 -0.000943104 -0.000479807 -0.000158479 12 1 -0.000091678 -0.000047629 -0.000011066 13 1 -0.000165578 -0.000082341 0.000064343 14 6 0.000021942 0.000204567 -0.000059762 15 1 0.000008511 0.000020378 -0.000015684 16 1 0.000005691 0.000024331 0.000005081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943104 RMS 0.000240325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070848606 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74103 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541580 0.002213 -0.275905 2 1 0 1.878530 -0.141858 -1.288694 3 6 0 0.719792 -1.124390 0.297356 4 1 0 1.193494 -2.073753 0.067229 5 1 0 0.661272 -1.038421 1.376662 6 6 0 1.824187 1.123729 0.351425 7 1 0 2.391065 1.906704 -0.115479 8 1 0 1.495369 1.308189 1.357346 9 6 0 -1.541579 0.003355 0.275905 10 1 0 -1.878637 -0.140445 1.288697 11 6 0 -1.823358 1.125065 -0.351450 12 1 0 -2.389658 1.908468 0.115435 13 1 0 -1.494402 1.309260 -1.357375 14 6 0 -0.720620 -1.123867 -0.297330 15 1 0 -1.195022 -2.072875 -0.067181 16 1 0 -0.662037 -1.037966 -1.376638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077049 0.000000 3 C 1.507713 2.196270 0.000000 4 H 2.132730 2.457645 1.085653 0.000000 5 H 2.142158 3.064257 1.084304 1.752081 0.000000 6 C 1.315753 2.072354 2.505325 3.271457 2.660522 7 H 2.091518 2.415726 3.485846 4.160721 3.727255 8 H 2.091702 3.041542 2.764515 3.632226 2.490516 9 C 3.132150 3.763801 2.527066 3.440719 2.673857 10 H 3.763803 4.556232 2.950040 3.829837 2.695410 11 C 3.548142 4.023369 3.456676 4.416914 3.720272 12 H 4.386524 4.938912 4.347414 5.357182 4.425271 13 H 3.477806 3.672483 3.682858 4.549622 4.199226 14 C 2.527066 2.950039 1.558345 2.167723 2.172366 15 H 3.440719 3.829837 2.167723 2.392296 2.569164 16 H 2.673857 2.695408 2.172366 2.569164 3.054800 6 7 8 9 10 6 C 0.000000 7 H 1.073499 0.000000 8 H 1.074256 1.824748 0.000000 9 C 3.548144 4.386525 3.477810 0.000000 10 H 4.023372 4.938915 3.672488 1.077049 0.000000 11 C 3.714650 4.292785 3.737308 1.315754 2.072354 12 H 4.292785 4.786297 4.122634 2.091518 2.415726 13 H 3.737306 4.122632 4.038372 2.091702 3.041542 14 C 3.456677 4.347414 3.682860 1.507713 2.196270 15 H 4.416915 5.357182 4.549624 2.132730 2.457645 16 H 3.720274 4.425272 4.199228 2.142158 3.064256 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074256 1.824748 0.000000 14 C 2.505325 3.485846 2.764514 0.000000 15 H 3.271458 4.160721 3.632227 1.085653 0.000000 16 H 2.660522 3.727255 2.490517 1.084304 1.752081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0838158 2.6045939 1.9490571 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3397024011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000148 0.000000 Rot= 1.000000 0.000000 -0.000208 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. 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. SCF Done: E(RHF) = -231.690640894 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.27D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144813 0.000354987 0.000080099 2 1 -0.000066977 0.000078097 0.000100653 3 6 -0.000004105 0.000156279 0.000008817 4 1 -0.000003134 0.000013224 0.000001611 5 1 0.000000601 0.000012919 -0.000003077 6 6 0.000746153 -0.000484883 0.000166471 7 1 0.000074917 -0.000033425 0.000013095 8 1 0.000152788 -0.000097586 -0.000098218 9 6 -0.000144547 0.000355109 -0.000080107 10 1 0.000067038 0.000078049 -0.000100662 11 6 -0.000746515 -0.000484347 -0.000166459 12 1 -0.000074943 -0.000033370 -0.000013094 13 1 -0.000152865 -0.000097475 0.000098228 14 6 0.000004223 0.000156280 -0.000008823 15 1 0.000003144 0.000013222 -0.000001612 16 1 -0.000000591 0.000012920 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746515 RMS 0.000210950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 95 Maximum DWI gradient std dev = 0.103913012 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 10.05504 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542781 0.005838 -0.276611 2 1 0 1.861199 -0.129771 -1.296628 3 6 0 0.719799 -1.119805 0.296725 4 1 0 1.193001 -2.069391 0.066019 5 1 0 0.662638 -1.034096 1.376175 6 6 0 1.849724 1.115897 0.359565 7 1 0 2.418162 1.897699 -0.107348 8 1 0 1.540482 1.291782 1.373327 9 6 0 -1.542777 0.006981 0.276610 10 1 0 -1.861296 -0.128370 1.296630 11 6 0 -1.848900 1.117251 -0.359591 12 1 0 -2.416762 1.899483 0.107304 13 1 0 -1.539528 1.292886 -1.373356 14 6 0 -0.720624 -1.119281 -0.296699 15 1 0 -1.194526 -2.068513 -0.065971 16 1 0 -0.663400 -1.033640 -1.376151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.507676 2.195845 0.000000 4 H 2.132209 2.462807 1.085753 0.000000 5 H 2.141919 3.065652 1.084355 1.752036 0.000000 6 C 1.315737 2.072389 2.505801 3.265503 2.658033 7 H 2.091430 2.415622 3.486122 4.155584 3.725336 8 H 2.091877 3.041764 2.765564 3.623159 2.486026 9 C 3.134761 3.752443 2.527707 3.440952 2.675208 10 H 3.752444 4.536734 2.940205 3.822394 2.682705 11 C 3.570102 4.024666 3.468918 4.425946 3.734836 12 H 4.405822 4.938608 4.357752 5.365078 4.438313 13 H 3.515675 3.687110 3.703350 4.565459 4.221883 14 C 2.527707 2.940204 1.557874 2.167080 2.172367 15 H 3.440952 3.822394 2.167080 2.391173 2.568824 16 H 2.675208 2.682704 2.172366 2.568824 3.055105 6 7 8 9 10 6 C 0.000000 7 H 1.073474 0.000000 8 H 1.074373 1.824789 0.000000 9 C 3.570103 4.405823 3.515677 0.000000 10 H 4.024669 4.938610 3.687113 1.077132 0.000000 11 C 3.767892 4.345175 3.810692 1.315737 2.072389 12 H 4.345175 4.839687 4.199035 2.091430 2.415622 13 H 3.810691 4.199034 4.126830 2.091877 3.041764 14 C 3.468918 4.357752 3.703352 1.507676 2.195845 15 H 4.425947 5.365079 4.565460 2.132209 2.462807 16 H 3.734837 4.438314 4.221884 2.141919 3.065652 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 1.074373 1.824789 0.000000 14 C 2.505801 3.486122 2.765564 0.000000 15 H 3.265504 4.155585 3.623159 1.085753 0.000000 16 H 2.658033 3.725336 2.486027 1.084355 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1206256 2.5647866 1.9344315 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0627506863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 -0.000238 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. 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. SCF Done: E(RHF) = -231.690771059 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 4.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-06 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.27D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119674 0.000397366 0.000074089 2 1 -0.000075163 0.000093303 0.000139352 3 6 0.000007838 0.000116204 -0.000025508 4 1 -0.000000951 0.000010139 -0.000007440 5 1 0.000005262 0.000004739 -0.000005113 6 6 0.000589853 -0.000488724 0.000168529 7 1 0.000061643 -0.000022297 0.000015919 8 1 0.000144611 -0.000111046 -0.000139635 9 6 -0.000119379 0.000397466 -0.000074098 10 1 0.000075235 0.000093248 -0.000139361 11 6 -0.000590216 -0.000488302 -0.000168517 12 1 -0.000061660 -0.000022252 -0.000015919 13 1 -0.000144696 -0.000110940 0.000139645 14 6 -0.000007751 0.000116214 0.000025504 15 1 0.000000958 0.000010139 0.000007439 16 1 -0.000005258 0.000004744 0.000005113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590216 RMS 0.000193479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.147107228 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 10.36908 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542780 0.010527 -0.277551 2 1 0 1.841195 -0.114015 -1.305082 3 6 0 0.720239 -1.115803 0.294993 4 1 0 1.193185 -2.064916 0.061324 5 1 0 0.665959 -1.032311 1.374825 6 6 0 1.874193 1.107655 0.368669 7 1 0 2.442890 1.889670 -0.097525 8 1 0 1.585933 1.272310 1.390586 9 6 0 -1.542772 0.011670 0.277551 10 1 0 -1.841280 -0.112628 1.305084 11 6 0 -1.873375 1.109028 -0.368695 12 1 0 -2.441496 1.891472 0.097482 13 1 0 -1.584994 1.273446 -1.390615 14 6 0 -0.721061 -1.115279 -0.294967 15 1 0 -1.194707 -2.064038 -0.061276 16 1 0 -0.666719 -1.031852 -1.374802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.507647 2.195533 0.000000 4 H 2.131788 2.468400 1.085862 0.000000 5 H 2.141653 3.066978 1.084415 1.752007 0.000000 6 C 1.315723 2.072441 2.506153 3.259362 2.655492 7 H 2.091360 2.415571 3.486326 4.150391 3.723342 8 H 2.092042 3.041986 2.766375 3.613622 2.481507 9 C 3.135087 3.737882 2.528382 3.441574 2.678134 10 H 3.737882 4.513712 2.930533 3.816589 2.671503 11 C 3.589586 4.021280 3.480975 4.434257 3.751455 12 H 4.421884 4.932607 4.367984 5.372637 4.453807 13 H 3.552019 3.697450 3.723423 4.579418 4.246288 14 C 2.528382 2.930532 1.557368 2.166355 2.172306 15 H 3.441574 3.816588 2.166355 2.391038 2.566890 16 H 2.678134 2.671502 2.172306 2.566890 3.055565 6 7 8 9 10 6 C 0.000000 7 H 1.073453 0.000000 8 H 1.074485 1.824824 0.000000 9 C 3.589587 4.421885 3.552021 0.000000 10 H 4.021281 4.932608 3.697452 1.077210 0.000000 11 C 3.819421 4.394665 3.884398 1.315723 2.072441 12 H 4.394665 4.888278 4.275005 2.091360 2.415571 13 H 3.884397 4.275004 4.217802 2.092042 3.041986 14 C 3.480975 4.367984 3.723424 1.507647 2.195533 15 H 4.434257 5.372637 4.579419 2.131788 2.468400 16 H 3.751455 4.453807 4.246289 2.141653 3.066978 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074485 1.824824 0.000000 14 C 2.506153 3.486326 2.766375 0.000000 15 H 3.259362 4.150391 3.613622 1.085862 0.000000 16 H 2.655492 3.723342 2.481507 1.084415 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1570677 2.5280240 1.9209781 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8112535143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000223 0.000000 Rot= 1.000000 0.000000 -0.000262 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. 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. SCF Done: E(RHF) = -231.690885808 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-04 6.11D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-06 4.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.26D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106780 0.000425096 0.000070782 2 1 -0.000081612 0.000104108 0.000179551 3 6 0.000015637 0.000084390 -0.000046346 4 1 -0.000001646 0.000011077 -0.000012257 5 1 0.000008764 -0.000000583 -0.000010765 6 6 0.000470705 -0.000488569 0.000166025 7 1 0.000050915 -0.000014888 0.000019657 8 1 0.000138506 -0.000120892 -0.000182191 9 6 -0.000106467 0.000425183 -0.000070792 10 1 0.000081691 0.000104046 -0.000179560 11 6 -0.000471065 -0.000488233 -0.000166013 12 1 -0.000050927 -0.000014851 -0.000019656 13 1 -0.000138598 -0.000120788 0.000182200 14 6 -0.000015573 0.000084405 0.000046343 15 1 0.000001654 0.000011076 0.000012257 16 1 -0.000008765 -0.000000576 0.000010765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488569 RMS 0.000184263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194258694 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68320 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541765 0.016097 -0.278568 2 1 0 1.819080 -0.095216 -1.313569 3 6 0 0.721004 -1.112302 0.292409 4 1 0 1.193913 -2.060345 0.053844 5 1 0 0.670782 -1.032645 1.372792 6 6 0 1.897617 1.099092 0.378383 7 1 0 2.465505 1.882470 -0.086468 8 1 0 1.631376 1.250316 1.408419 9 6 0 -1.541753 0.017239 0.278568 10 1 0 -1.819150 -0.093846 1.313571 11 6 0 -1.896807 1.100481 -0.378408 12 1 0 -2.464117 1.884289 0.086424 13 1 0 -1.630453 1.251486 -1.408447 14 6 0 -0.721824 -1.111777 -0.292383 15 1 0 -1.195431 -2.059466 -0.053796 16 1 0 -0.671542 -1.032182 -1.372769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077275 0.000000 3 C 1.507629 2.195312 0.000000 4 H 2.131458 2.474345 1.085975 0.000000 5 H 2.141369 3.068208 1.084480 1.751987 0.000000 6 C 1.315710 2.072496 2.506406 3.253086 2.652975 7 H 2.091303 2.415551 3.486473 4.145170 3.721340 8 H 2.092188 3.042188 2.766987 3.603710 2.477080 9 C 3.133447 3.720584 2.529056 3.442488 2.682330 10 H 3.720584 4.487603 2.921029 3.812162 2.661693 11 C 3.606887 4.013979 3.492755 4.441870 3.769541 12 H 4.435138 4.921808 4.378011 5.379812 4.471111 13 H 3.586890 3.704306 3.742961 4.591684 4.271794 14 C 2.529056 2.921028 1.556835 2.165572 2.172193 15 H 3.442488 3.812162 2.165572 2.391767 2.563643 16 H 2.682330 2.661693 2.172193 2.563643 3.056131 6 7 8 9 10 6 C 0.000000 7 H 1.073436 0.000000 8 H 1.074583 1.824849 0.000000 9 C 3.606888 4.435139 3.586891 0.000000 10 H 4.013980 4.921809 3.704308 1.077275 0.000000 11 C 3.869158 4.441452 3.957685 1.315710 2.072496 12 H 4.441453 4.932653 4.350017 2.091303 2.415551 13 H 3.957684 4.350017 4.309787 2.092188 3.042188 14 C 3.492755 4.378011 3.742961 1.507629 2.195312 15 H 4.441871 5.379813 4.591685 2.131458 2.474345 16 H 3.769541 4.471111 4.271795 2.141369 3.068208 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074583 1.824849 0.000000 14 C 2.506406 3.486473 2.766987 0.000000 15 H 3.253086 4.145170 3.603711 1.085975 0.000000 16 H 2.652975 3.721340 2.477080 1.084480 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1933750 2.4940554 1.9085573 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5836635632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 -0.000279 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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. SCF Done: E(RHF) = -231.690989487 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-04 5.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-06 4.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.30D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101873 0.000439409 0.000069766 2 1 -0.000084961 0.000110006 0.000215750 3 6 0.000020541 0.000060440 -0.000057471 4 1 -0.000003994 0.000014491 -0.000014097 5 1 0.000011285 -0.000003709 -0.000018027 6 6 0.000382368 -0.000483918 0.000159889 7 1 0.000042312 -0.000010700 0.000023650 8 1 0.000132357 -0.000126239 -0.000220180 9 6 -0.000101549 0.000439490 -0.000069777 10 1 0.000085044 0.000109940 -0.000215758 11 6 -0.000382724 -0.000483646 -0.000159877 12 1 -0.000042320 -0.000010669 -0.000023650 13 1 -0.000132452 -0.000126138 0.000220188 14 6 -0.000020496 0.000060457 0.000057469 15 1 0.000004005 0.000014488 0.000014096 16 1 -0.000011288 -0.000003700 0.000018028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483918 RMS 0.000179445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238768575 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99741 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539973 0.022354 -0.279514 2 1 0 1.795422 -0.074037 -1.321666 3 6 0 0.721990 -1.109176 0.289227 4 1 0 1.195025 -2.055669 0.044322 5 1 0 0.676649 -1.034593 1.370253 6 6 0 1.920162 1.090259 0.388395 7 1 0 2.486443 1.875880 -0.074593 8 1 0 1.676647 1.226335 1.426223 9 6 0 -1.539956 0.023495 0.279513 10 1 0 -1.795476 -0.072684 1.321668 11 6 0 -1.919358 1.091665 -0.388420 12 1 0 -2.485060 1.877713 0.074550 13 1 0 -1.675742 1.227538 -1.426251 14 6 0 -0.722807 -1.108650 -0.289201 15 1 0 -1.196540 -2.054789 -0.044275 16 1 0 -0.677412 -1.034126 -1.370229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.507621 2.195164 0.000000 4 H 2.131205 2.480577 1.086089 0.000000 5 H 2.141074 3.069324 1.084545 1.751971 0.000000 6 C 1.315700 2.072548 2.506584 3.246702 2.650541 7 H 2.091257 2.415549 3.486577 4.139925 3.719380 8 H 2.092317 3.042363 2.767443 3.593488 2.472838 9 C 3.130252 3.701086 2.529711 3.443597 2.687490 10 H 3.701086 4.458897 2.911681 3.808797 2.653118 11 C 3.622465 4.003673 3.504229 4.448860 3.788556 12 H 4.446191 4.907267 4.387797 5.386598 4.489631 13 H 3.620539 3.708640 3.761943 4.602536 4.297839 14 C 2.529711 2.911681 1.556283 2.164754 2.172038 15 H 3.443597 3.808797 2.164754 2.393205 2.559399 16 H 2.687490 2.653117 2.172038 2.559399 3.056751 6 7 8 9 10 6 C 0.000000 7 H 1.073421 0.000000 8 H 1.074665 1.824864 0.000000 9 C 3.622466 4.446191 3.620539 0.000000 10 H 4.003673 4.907268 3.708642 1.077324 0.000000 11 C 3.917314 4.486041 4.030176 1.315700 2.072548 12 H 4.486041 4.973740 4.423926 2.091257 2.415549 13 H 4.030175 4.423925 4.401719 2.092317 3.042363 14 C 3.504229 4.387797 3.761943 1.507621 2.195164 15 H 4.448860 5.386598 4.602536 2.131205 2.480577 16 H 3.788556 4.489631 4.297839 2.141074 3.069324 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074665 1.824864 0.000000 14 C 2.506584 3.486577 2.767443 0.000000 15 H 3.246702 4.139925 3.593489 1.086089 0.000000 16 H 2.650541 3.719380 2.472838 1.084545 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2300225 2.4624107 1.8969394 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3764483198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. 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. SCF Done: E(RHF) = -231.691084889 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-04 5.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-06 4.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.37D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101755 0.000444020 0.000070817 2 1 -0.000084903 0.000111618 0.000245434 3 6 0.000023394 0.000043256 -0.000062277 4 1 -0.000006764 0.000018636 -0.000014159 5 1 0.000012909 -0.000005330 -0.000024963 6 6 0.000316875 -0.000476249 0.000150792 7 1 0.000035608 -0.000008696 0.000027173 8 1 0.000125092 -0.000127448 -0.000251125 9 6 -0.000101428 0.000444098 -0.000070828 10 1 0.000084987 0.000111551 -0.000245440 11 6 -0.000317226 -0.000476022 -0.000150781 12 1 -0.000035615 -0.000008670 -0.000027173 13 1 -0.000125187 -0.000127351 0.000251132 14 6 -0.000023361 0.000043276 0.000062276 15 1 0.000006777 0.000018631 0.000014158 16 1 -0.000012912 -0.000005320 0.000024963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476249 RMS 0.000176439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277357919 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.31169 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537620 0.029138 -0.280277 2 1 0 1.770694 -0.051031 -1.329062 3 6 0 0.723109 -1.106301 0.285656 4 1 0 1.196385 -2.050864 0.033387 5 1 0 0.683187 -1.037705 1.367355 6 6 0 1.942033 1.081183 0.398477 7 1 0 2.506154 1.869679 -0.062220 8 1 0 1.721707 1.200790 1.443561 9 6 0 -1.537598 0.030277 0.280276 10 1 0 -1.770731 -0.049696 1.329063 11 6 0 -1.941235 1.082604 -0.398502 12 1 0 -2.504776 1.871527 0.062177 13 1 0 -1.720821 1.202025 -1.443588 14 6 0 -0.723924 -1.105774 -0.285631 15 1 0 -1.197896 -2.049983 -0.033340 16 1 0 -0.683952 -1.037233 -1.367331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.507623 2.195073 0.000000 4 H 2.131017 2.487053 1.086199 0.000000 5 H 2.140771 3.070320 1.084607 1.751951 0.000000 6 C 1.315696 2.072597 2.506709 3.240216 2.648226 7 H 2.091220 2.415558 3.486650 4.134646 3.717496 8 H 2.092432 3.042514 2.767780 3.582988 2.468844 9 C 3.125889 3.679861 2.530343 3.444817 2.693365 10 H 3.679861 4.428016 2.902473 3.806209 2.645627 11 C 3.636785 3.991176 3.515410 4.455313 3.808091 12 H 4.455630 4.889930 4.397345 5.393011 4.508906 13 H 3.653272 3.711326 3.780403 4.612248 4.324009 14 C 2.530343 2.902473 1.555723 2.163921 2.171856 15 H 3.444817 3.806209 2.163921 2.395210 2.554433 16 H 2.693365 2.645627 2.171856 2.554433 3.057381 6 7 8 9 10 6 C 0.000000 7 H 1.073407 0.000000 8 H 1.074732 1.824869 0.000000 9 C 3.636785 4.455630 3.653272 0.000000 10 H 3.991177 4.889930 3.711327 1.077359 0.000000 11 C 3.964208 4.529001 4.101745 1.315696 2.072597 12 H 4.529001 5.012475 4.496806 2.091220 2.415558 13 H 4.101744 4.496806 4.492954 2.092432 3.042514 14 C 3.515410 4.397345 3.780404 1.507623 2.195073 15 H 4.455313 5.393011 4.612249 2.131017 2.487053 16 H 3.808091 4.508906 4.324009 2.140771 3.070320 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 H 1.074732 1.824869 0.000000 14 C 2.506709 3.486650 2.767780 0.000000 15 H 3.240216 4.134646 3.582988 1.086199 0.000000 16 H 2.648226 3.717496 2.468844 1.084607 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2675444 2.4325932 1.8858890 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1856333344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000286 0.000000 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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. SCF Done: E(RHF) = -231.691173660 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-06 3.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104546 0.000442550 0.000073581 2 1 -0.000081884 0.000109985 0.000268689 3 6 0.000024778 0.000031266 -0.000063192 4 1 -0.000009254 0.000022443 -0.000013263 5 1 0.000013759 -0.000005989 -0.000030602 6 6 0.000266596 -0.000467060 0.000139276 7 1 0.000030490 -0.000007930 0.000029855 8 1 0.000116464 -0.000125436 -0.000275266 9 6 -0.000104221 0.000442629 -0.000073592 10 1 0.000081965 0.000109920 -0.000268694 11 6 -0.000266940 -0.000466869 -0.000139265 12 1 -0.000030496 -0.000007908 -0.000029855 13 1 -0.000116557 -0.000125345 0.000275272 14 6 -0.000024755 0.000031286 0.000063192 15 1 0.000009270 0.000022436 0.000013262 16 1 -0.000013763 -0.000005978 0.000030602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467060 RMS 0.000173958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310112021 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.62599 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534877 0.036330 -0.280778 2 1 0 1.745251 -0.026608 -1.335544 3 6 0 0.724299 -1.103573 0.281852 4 1 0 1.197889 -2.045907 0.021508 5 1 0 0.690122 -1.041631 1.364207 6 6 0 1.963416 1.071871 0.408476 7 1 0 2.525015 1.863690 -0.049565 8 1 0 1.766565 1.173984 1.460137 9 6 0 -1.534850 0.037467 0.280777 10 1 0 -1.745270 -0.025291 1.335544 11 6 0 -1.962625 1.073309 -0.408501 12 1 0 -2.523641 1.865551 0.049522 13 1 0 -1.765700 1.175253 -1.460164 14 6 0 -0.725112 -1.103046 -0.281826 15 1 0 -1.199396 -2.045025 -0.021461 16 1 0 -0.690889 -1.041154 -1.364183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507636 2.195032 0.000000 4 H 2.130880 2.493745 1.086306 0.000000 5 H 2.140464 3.071192 1.084665 1.751925 0.000000 6 C 1.315699 2.072645 2.506791 3.233623 2.646052 7 H 2.091191 2.415574 3.486699 4.129318 3.715707 8 H 2.092540 3.042648 2.768022 3.572219 2.465134 9 C 3.120668 3.657275 2.530954 3.446089 2.699773 10 H 3.657275 4.395276 2.893395 3.804178 2.639110 11 C 3.650227 3.977131 3.526325 4.461308 3.827862 12 H 4.463935 4.870535 4.406676 5.399082 4.528618 13 H 3.685363 3.713054 3.798389 4.621048 4.350023 14 C 2.530954 2.893395 1.555161 2.163084 2.171655 15 H 3.446089 3.804178 2.163084 2.397671 2.548951 16 H 2.699773 2.639110 2.171655 2.548951 3.057990 6 7 8 9 10 6 C 0.000000 7 H 1.073393 0.000000 8 H 1.074787 1.824867 0.000000 9 C 3.650227 4.463936 3.685363 0.000000 10 H 3.977131 4.870535 3.713055 1.077381 0.000000 11 C 4.010143 4.570827 4.172386 1.315699 2.072645 12 H 4.570827 5.049629 4.568804 2.091191 2.415574 13 H 4.172386 4.568804 4.583127 2.092540 3.042648 14 C 3.526325 4.406676 3.798389 1.507636 2.195032 15 H 4.461308 5.399082 4.621048 2.130880 2.493745 16 H 3.827862 4.528618 4.350024 2.140464 3.071192 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074787 1.824867 0.000000 14 C 2.506791 3.486699 2.768022 0.000000 15 H 3.233624 4.129318 3.572220 1.086306 0.000000 16 H 2.646052 3.715707 2.465134 1.084665 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3064218 2.4041870 1.8752106 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0077459691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000299 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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. SCF Done: E(RHF) = -231.691256644 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.52D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109292 0.000437316 0.000077563 2 1 -0.000076553 0.000106011 0.000286719 3 6 0.000025106 0.000022873 -0.000061664 4 1 -0.000011242 0.000025518 -0.000011847 5 1 0.000013991 -0.000006040 -0.000034782 6 6 0.000225306 -0.000456987 0.000125716 7 1 0.000026542 -0.000007782 0.000031645 8 1 0.000106561 -0.000121064 -0.000293967 9 6 -0.000108970 0.000437397 -0.000077573 10 1 0.000076631 0.000105948 -0.000286724 11 6 -0.000225643 -0.000456825 -0.000125705 12 1 -0.000026548 -0.000007763 -0.000031645 13 1 -0.000106651 -0.000120979 0.000293972 14 6 -0.000025089 0.000022894 0.000061664 15 1 0.000011261 0.000025510 0.000011847 16 1 -0.000013996 -0.000006029 0.000034782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456987 RMS 0.000171444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338842440 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94030 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531872 0.043846 -0.280963 2 1 0 1.719351 -0.001059 -1.340969 3 6 0 0.725519 -1.100917 0.277921 4 1 0 1.199467 -2.040780 0.009013 5 1 0 0.697264 -1.046120 1.360885 6 6 0 1.984454 1.062327 0.418291 7 1 0 2.543310 1.857779 -0.036771 8 1 0 1.811240 1.146130 1.475760 9 6 0 -1.531840 0.044981 0.280962 10 1 0 -1.719352 0.000239 1.340969 11 6 0 -1.983671 1.063780 -0.418315 12 1 0 -2.541940 1.859653 0.036729 13 1 0 -1.810395 1.147430 -1.475786 14 6 0 -0.726330 -1.100389 -0.277895 15 1 0 -1.200970 -2.039896 -0.008966 16 1 0 -0.698035 -1.045637 -1.360861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.507661 2.195039 0.000000 4 H 2.130785 2.500639 1.086407 0.000000 5 H 2.140155 3.071942 1.084718 1.751889 0.000000 6 C 1.315709 2.072694 2.506841 3.226916 2.644029 7 H 2.091169 2.415598 3.486729 4.123927 3.714022 8 H 2.092643 3.042769 2.768182 3.561181 2.461726 9 C 3.114819 3.633597 2.531553 3.447375 2.706592 10 H 3.633597 4.360902 2.884442 3.802547 2.633495 11 C 3.663083 3.962012 3.536999 4.466908 3.847680 12 H 4.471469 4.849629 4.415817 5.404838 4.548555 13 H 3.717022 3.714339 3.815942 4.629102 4.375697 14 C 2.531553 2.884442 1.554604 2.162254 2.171443 15 H 3.447375 3.802547 2.162254 2.400504 2.543104 16 H 2.706592 2.633495 2.171443 2.543104 3.058556 6 7 8 9 10 6 C 0.000000 7 H 1.073380 0.000000 8 H 1.074834 1.824862 0.000000 9 C 3.663083 4.471469 3.717022 0.000000 10 H 3.962013 4.849630 3.714339 1.077393 0.000000 11 C 4.055357 4.611894 4.242128 1.315709 2.072694 12 H 4.611894 5.085782 4.640054 2.091169 2.415598 13 H 4.242128 4.640054 4.672030 2.092643 3.042769 14 C 3.536999 4.415817 3.815942 1.507661 2.195039 15 H 4.466908 5.404838 4.629102 2.130785 2.500639 16 H 3.847680 4.548555 4.375697 2.140155 3.071942 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074834 1.824862 0.000000 14 C 2.506841 3.486729 2.768182 0.000000 15 H 3.226916 4.123927 3.561181 1.086407 0.000000 16 H 2.644029 3.714022 2.461726 1.084718 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3470484 2.3768797 1.8647573 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8400789591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000308 0.000000 Rot= 1.000000 0.000000 -0.000298 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. 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. SCF Done: E(RHF) = -231.691334097 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115575 0.000429367 0.000082236 2 1 -0.000069447 0.000100280 0.000300793 3 6 0.000024642 0.000016765 -0.000058423 4 1 -0.000012744 0.000027820 -0.000010099 5 1 0.000013739 -0.000005683 -0.000037691 6 6 0.000188328 -0.000445885 0.000110265 7 1 0.000023350 -0.000007899 0.000032623 8 1 0.000095493 -0.000114904 -0.000308631 9 6 -0.000115259 0.000429452 -0.000082246 10 1 0.000069521 0.000100222 -0.000300796 11 6 -0.000188656 -0.000445750 -0.000110255 12 1 -0.000023356 -0.000007883 -0.000032623 13 1 -0.000095578 -0.000114827 0.000308635 14 6 -0.000024630 0.000016785 0.000058422 15 1 0.000012765 0.000027811 0.000010098 16 1 -0.000013743 -0.000005672 0.000037691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445885 RMS 0.000168634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000451 at pt 46 Maximum DWI gradient std dev = 0.366085918 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.25462 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528703 0.051626 -0.280798 2 1 0 1.693191 0.025404 -1.345241 3 6 0 0.726739 -1.098276 0.273938 4 1 0 1.201069 -2.035467 -0.003862 5 1 0 0.704483 -1.050990 1.357445 6 6 0 2.005253 1.052551 0.427854 7 1 0 2.561248 1.851848 -0.023932 8 1 0 1.855740 1.117376 1.490302 9 6 0 -1.528665 0.052759 0.280797 10 1 0 -1.693172 0.026682 1.345241 11 6 0 -2.004477 1.054018 -0.427879 12 1 0 -2.559883 1.853735 0.023890 13 1 0 -1.854916 1.118709 -1.490328 14 6 0 -0.727548 -1.097746 -0.273913 15 1 0 -1.202568 -2.034581 0.003909 16 1 0 -0.705257 -1.050502 -1.357421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507698 2.195091 0.000000 4 H 2.130726 2.507722 1.086503 0.000000 5 H 2.139846 3.072569 1.084767 1.751842 0.000000 6 C 1.315727 2.072748 2.506859 3.220085 2.642163 7 H 2.091155 2.415632 3.486744 4.118459 3.712445 8 H 2.092743 3.042882 2.768266 3.549865 2.458629 9 C 3.108519 3.609030 2.532148 3.448646 2.713739 10 H 3.609031 4.325060 2.875619 3.801206 2.628740 11 C 3.675566 3.946182 3.547458 4.472162 3.867416 12 H 4.478501 4.827624 4.424791 5.410307 4.568575 13 H 3.748401 3.715566 3.833092 4.636534 4.400901 14 C 2.532148 2.875619 1.554056 2.161437 2.171227 15 H 3.448646 3.801206 2.161437 2.403650 2.536997 16 H 2.713739 2.628740 2.171227 2.536997 3.059063 6 7 8 9 10 6 C 0.000000 7 H 1.073367 0.000000 8 H 1.074873 1.824855 0.000000 9 C 3.675566 4.478501 3.748401 0.000000 10 H 3.946182 4.827624 3.715566 1.077397 0.000000 11 C 4.100027 4.652478 4.310999 1.315727 2.072748 12 H 4.652478 5.121355 4.710660 2.091155 2.415632 13 H 4.310999 4.710660 4.759530 2.092743 3.042882 14 C 3.547458 4.424791 3.833092 1.507698 2.195091 15 H 4.472162 5.410307 4.636534 2.130726 2.507722 16 H 3.867416 4.568575 4.400901 2.139846 3.072569 11 12 13 14 15 11 C 0.000000 12 H 1.073367 0.000000 13 H 1.074873 1.824855 0.000000 14 C 2.506859 3.486744 2.768266 0.000000 15 H 3.220085 4.118459 3.549865 1.086503 0.000000 16 H 2.642163 3.712445 2.458629 1.084767 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3897432 2.3504434 1.8544216 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6805686785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000316 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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. SCF Done: E(RHF) = -231.691405813 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-06 4.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123271 0.000418931 0.000087117 2 1 -0.000060907 0.000093102 0.000311805 3 6 0.000023538 0.000011978 -0.000053751 4 1 -0.000013841 0.000029407 -0.000008073 5 1 0.000013092 -0.000005022 -0.000039559 6 6 0.000152249 -0.000433178 0.000092881 7 1 0.000020569 -0.000008086 0.000032864 8 1 0.000083294 -0.000107257 -0.000320271 9 6 -0.000122963 0.000419021 -0.000087127 10 1 0.000060976 0.000093050 -0.000311808 11 6 -0.000152568 -0.000433068 -0.000092871 12 1 -0.000020575 -0.000008071 -0.000032864 13 1 -0.000083374 -0.000107189 0.000320275 14 6 -0.000023529 0.000011997 0.000053750 15 1 0.000013862 0.000029397 0.000008072 16 1 -0.000013095 -0.000005012 0.000039559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433178 RMS 0.000165378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394558753 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.56894 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525448 0.059622 -0.280257 2 1 0 1.666932 0.052612 -1.348296 3 6 0 0.727939 -1.095603 0.269961 4 1 0 1.202660 -2.029956 -0.016938 5 1 0 0.711677 -1.056099 1.353931 6 6 0 2.025895 1.042541 0.437120 7 1 0 2.578997 1.845820 -0.011115 8 1 0 1.900065 1.087840 1.503675 9 6 0 -1.525404 0.060753 0.280255 10 1 0 -1.666893 0.053871 1.348294 11 6 0 -2.025127 1.044024 -0.437144 12 1 0 -2.577636 1.847720 0.011073 13 1 0 -1.899263 1.089206 -1.503700 14 6 0 -0.728746 -1.095072 -0.269935 15 1 0 -1.204155 -2.029069 0.016984 16 1 0 -0.712455 -1.055605 -1.353906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507748 2.195190 0.000000 4 H 2.130696 2.514986 1.086594 0.000000 5 H 2.139538 3.073073 1.084812 1.751783 0.000000 6 C 1.315754 2.072806 2.506849 3.213118 2.640455 7 H 2.091149 2.415679 3.486744 4.112904 3.710979 8 H 2.092841 3.042989 2.768276 3.538261 2.455843 9 C 3.101914 3.583749 2.532749 3.449887 2.721151 10 H 3.583749 4.287889 2.866935 3.800070 2.624816 11 C 3.687851 3.929936 3.557720 4.477112 3.886973 12 H 4.485250 4.804857 4.433621 5.415514 4.588573 13 H 3.779617 3.717045 3.849864 4.643442 4.425538 14 C 2.532749 2.866935 1.553519 2.160636 2.171009 15 H 3.449887 3.800070 2.160636 2.407054 2.530713 16 H 2.721151 2.624816 2.171009 2.530713 3.059499 6 7 8 9 10 6 C 0.000000 7 H 1.073356 0.000000 8 H 1.074906 1.824848 0.000000 9 C 3.687851 4.485250 3.779617 0.000000 10 H 3.929936 4.804857 3.717045 1.077392 0.000000 11 C 4.144288 4.692795 4.379021 1.315754 2.072806 12 H 4.692795 5.156680 4.780699 2.091149 2.415679 13 H 4.379021 4.780699 4.845534 2.092841 3.042989 14 C 3.557720 4.433621 3.849864 1.507748 2.195190 15 H 4.477112 5.415514 4.643442 2.130696 2.514986 16 H 3.886973 4.588573 4.425538 2.139538 3.073073 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074906 1.824848 0.000000 14 C 2.506849 3.486744 2.768276 0.000000 15 H 3.213118 4.112904 3.538261 1.086594 0.000000 16 H 2.640455 3.710979 2.455843 1.084812 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4347803 2.3247027 1.8441205 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5275454995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000323 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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. SCF Done: E(RHF) = -231.691471199 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-06 4.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132389 0.000405812 0.000091786 2 1 -0.000051114 0.000084608 0.000320190 3 6 0.000021861 0.000007843 -0.000047698 4 1 -0.000014593 0.000030313 -0.000005774 5 1 0.000012094 -0.000004110 -0.000040533 6 6 0.000114569 -0.000418122 0.000073395 7 1 0.000017938 -0.000008215 0.000032388 8 1 0.000069928 -0.000098241 -0.000329415 9 6 -0.000132090 0.000405908 -0.000091796 10 1 0.000051177 0.000084563 -0.000320192 11 6 -0.000114877 -0.000418040 -0.000073385 12 1 -0.000017944 -0.000008202 -0.000032388 13 1 -0.000070000 -0.000098182 0.000329418 14 6 -0.000021855 0.000007861 0.000047697 15 1 0.000014616 0.000030302 0.000005773 16 1 -0.000012097 -0.000004100 0.000040534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418122 RMS 0.000161574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427393811 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.88326 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522182 0.067792 -0.279321 2 1 0 1.640733 0.080415 -1.350084 3 6 0 0.729103 -1.092857 0.266040 4 1 0 1.204211 -2.024240 -0.030053 5 1 0 0.718758 -1.061319 1.350383 6 6 0 2.046452 1.032299 0.446050 7 1 0 2.596704 1.839624 0.001622 8 1 0 1.944206 1.057629 1.515811 9 6 0 -1.522132 0.068920 0.279319 10 1 0 -1.640674 0.081655 1.350082 11 6 0 -2.045691 1.033796 -0.446074 12 1 0 -2.595348 1.841537 -0.001664 13 1 0 -1.943426 1.059027 -1.515835 14 6 0 -0.729909 -1.092326 -0.266015 15 1 0 -1.205703 -2.023351 0.030099 16 1 0 -0.719540 -1.060820 -1.350359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507812 2.195334 0.000000 4 H 2.130689 2.522421 1.086679 0.000000 5 H 2.139233 3.073454 1.084852 1.751710 0.000000 6 C 1.315787 2.072870 2.506811 3.206006 2.638906 7 H 2.091152 2.415742 3.486732 4.107248 3.709624 8 H 2.092936 3.043090 2.768212 3.526359 2.453371 9 C 3.095146 3.557921 2.533370 3.451083 2.728774 10 H 3.557921 4.249533 2.858403 3.799070 2.621699 11 C 3.700093 3.913553 3.567807 4.481799 3.906270 12 H 4.491917 4.781649 4.442332 5.420488 4.608460 13 H 3.810768 3.719053 3.866277 4.649915 4.449528 14 C 2.533370 2.858403 1.552996 2.159852 2.170792 15 H 3.451083 3.799070 2.159852 2.410665 2.524323 16 H 2.728774 2.621699 2.170792 2.524323 3.059855 6 7 8 9 10 6 C 0.000000 7 H 1.073344 0.000000 8 H 1.074935 1.824839 0.000000 9 C 3.700093 4.491917 3.810768 0.000000 10 H 3.913553 4.781649 3.719053 1.077380 0.000000 11 C 4.188260 4.733035 4.446216 1.315787 2.072870 12 H 4.733035 5.192053 4.850236 2.091152 2.415742 13 H 4.446216 4.850236 4.929966 2.092936 3.043090 14 C 3.567807 4.442332 3.866277 1.507812 2.195334 15 H 4.481799 5.420488 4.649915 2.130689 2.522421 16 H 3.906270 4.608460 4.449528 2.139233 3.073454 11 12 13 14 15 11 C 0.000000 12 H 1.073344 0.000000 13 H 1.074935 1.824839 0.000000 14 C 2.506811 3.486732 2.768212 0.000000 15 H 3.206006 4.107248 3.526359 1.086679 0.000000 16 H 2.638906 3.709624 2.453371 1.084852 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4824216 2.2995047 1.8337816 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3794808593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000330 0.000000 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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. SCF Done: E(RHF) = -231.691529341 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 6.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142949 0.000389655 0.000095885 2 1 -0.000040165 0.000074859 0.000325940 3 6 0.000019640 0.000003894 -0.000040231 4 1 -0.000015021 0.000030504 -0.000003207 5 1 0.000010766 -0.000002982 -0.000040648 6 6 0.000073399 -0.000399960 0.000051604 7 1 0.000015265 -0.000008181 0.000031151 8 1 0.000055332 -0.000087885 -0.000336135 9 6 -0.000142662 0.000389759 -0.000095895 10 1 0.000040220 0.000074822 -0.000325942 11 6 -0.000073694 -0.000399907 -0.000051595 12 1 -0.000015271 -0.000008170 -0.000031151 13 1 -0.000055397 -0.000087836 0.000336137 14 6 -0.000019637 0.000003909 0.000040231 15 1 0.000015043 0.000030493 0.000003206 16 1 -0.000010768 -0.000002973 0.000040648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399960 RMS 0.000157181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468658306 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 13.19757 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518988 0.076090 -0.277975 2 1 0 1.614769 0.108651 -1.350574 3 6 0 0.730214 -1.089995 0.262229 4 1 0 1.205696 -2.018312 -0.043038 5 1 0 0.725632 -1.066515 1.346852 6 6 0 2.066998 1.021822 0.454607 7 1 0 2.614529 1.833185 0.014216 8 1 0 1.988147 1.026856 1.526658 9 6 0 -1.518931 0.077216 0.277973 10 1 0 -1.614688 0.109872 1.350572 11 6 0 -2.066245 1.023335 -0.454631 12 1 0 -2.613178 1.835111 -0.014258 13 1 0 -1.987390 1.028286 -1.526681 14 6 0 -0.731017 -1.089462 -0.262204 15 1 0 -1.207183 -2.017422 0.043084 16 1 0 -0.726418 -1.066011 -1.346828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195524 0.000000 4 H 2.130697 2.530013 1.086759 0.000000 5 H 2.138930 3.073710 1.084887 1.751620 0.000000 6 C 1.315827 2.072939 2.506746 3.198736 2.637521 7 H 2.091165 2.415821 3.486709 4.101478 3.708385 8 H 2.093028 3.043185 2.768074 3.514146 2.451219 9 C 3.088370 3.531746 2.534025 3.452228 2.736547 10 H 3.531746 4.210176 2.850042 3.798142 2.619351 11 C 3.712462 3.897335 3.577741 4.486271 3.925225 12 H 4.498721 4.758355 4.450950 5.425265 4.628144 13 H 3.841956 3.721866 3.882355 4.656045 4.472793 14 C 2.534025 2.850042 1.552490 2.159086 2.170579 15 H 3.452228 3.798142 2.159086 2.414416 2.517898 16 H 2.736547 2.619351 2.170579 2.517898 3.060125 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824829 0.000000 9 C 3.712462 4.498721 3.841956 0.000000 10 H 3.897335 4.758355 3.721866 1.077360 0.000000 11 C 4.232070 4.773397 4.512606 1.315827 2.072939 12 H 4.773397 5.227785 4.919338 2.091165 2.415821 13 H 4.512606 4.919338 5.012761 2.093028 3.043185 14 C 3.577741 4.450950 3.882355 1.507892 2.195524 15 H 4.486271 5.425265 4.656045 2.130697 2.530013 16 H 3.925225 4.628144 4.472793 2.138930 3.073710 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 3.198736 4.101478 3.514146 1.086759 0.000000 16 H 2.637521 3.708385 2.451219 1.084887 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5329489 2.2746942 1.8233316 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2347590721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_IRC1.chk" B after Tr= 0.000000 -0.000335 0.000000 Rot= 1.000000 0.000000 -0.000286 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. 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. SCF Done: E(RHF) = -231.691579059 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154852 0.000370111 0.000099109 2 1 -0.000028147 0.000063921 0.000328631 3 6 0.000016900 -0.000000227 -0.000031364 4 1 -0.000015088 0.000029871 -0.000000418 5 1 0.000009117 -0.000001689 -0.000039827 6 6 0.000027254 -0.000377985 0.000027347 7 1 0.000012401 -0.000007868 0.000029051 8 1 0.000039470 -0.000076214 -0.000340067 9 6 -0.000154580 0.000370223 -0.000099118 10 1 0.000028194 0.000063893 -0.000328632 11 6 -0.000027533 -0.000377966 -0.000027338 12 1 -0.000012407 -0.000007859 -0.000029051 13 1 -0.000039526 -0.000076177 0.000340069 14 6 -0.000016900 -0.000000214 0.000031364 15 1 0.000015110 0.000029860 0.000000417 16 1 -0.000009118 -0.000001681 0.000039827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377985 RMS 0.000152228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524617836 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51189 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31437 3 -0.00466 0.62862 4 -0.00965 0.94287 5 -0.01552 1.25710 6 -0.02167 1.57131 7 -0.02768 1.88549 8 -0.03325 2.19962 9 -0.03823 2.51366 10 -0.04256 2.82758 11 -0.04630 3.14149 12 -0.04955 3.45552 13 -0.05240 3.76969 14 -0.05491 4.08394 15 -0.05713 4.39823 16 -0.05908 4.71253 17 -0.06080 5.02683 18 -0.06231 5.34114 19 -0.06364 5.65545 20 -0.06481 5.96976 21 -0.06584 6.28407 22 -0.06675 6.59838 23 -0.06754 6.91271 24 -0.06823 7.22704 25 -0.06884 7.54138 26 -0.06936 7.85572 27 -0.06981 8.17005 28 -0.07019 8.48436 29 -0.07050 8.79863 30 -0.07077 9.11284 31 -0.07099 9.42698 32 -0.07117 9.74103 33 -0.07132 10.05504 34 -0.07145 10.36908 35 -0.07156 10.68320 36 -0.07167 10.99741 37 -0.07176 11.31169 38 -0.07185 11.62599 39 -0.07194 11.94030 40 -0.07201 12.25462 41 -0.07208 12.56894 42 -0.07215 12.88326 43 -0.07221 13.19757 44 -0.07226 13.51189 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518988 0.076090 -0.277975 2 1 0 1.614769 0.108651 -1.350574 3 6 0 0.730214 -1.089995 0.262229 4 1 0 1.205696 -2.018312 -0.043038 5 1 0 0.725632 -1.066515 1.346852 6 6 0 2.066998 1.021822 0.454607 7 1 0 2.614529 1.833185 0.014216 8 1 0 1.988147 1.026856 1.526658 9 6 0 -1.518931 0.077216 0.277973 10 1 0 -1.614688 0.109872 1.350572 11 6 0 -2.066245 1.023335 -0.454631 12 1 0 -2.613178 1.835111 -0.014258 13 1 0 -1.987390 1.028286 -1.526681 14 6 0 -0.731017 -1.089462 -0.262204 15 1 0 -1.207183 -2.017422 0.043084 16 1 0 -0.726418 -1.066011 -1.346828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195524 0.000000 4 H 2.130697 2.530013 1.086759 0.000000 5 H 2.138930 3.073710 1.084887 1.751620 0.000000 6 C 1.315827 2.072939 2.506746 3.198736 2.637521 7 H 2.091165 2.415821 3.486709 4.101478 3.708385 8 H 2.093028 3.043185 2.768074 3.514146 2.451219 9 C 3.088370 3.531746 2.534025 3.452228 2.736547 10 H 3.531746 4.210176 2.850042 3.798142 2.619351 11 C 3.712462 3.897335 3.577741 4.486271 3.925225 12 H 4.498721 4.758355 4.450950 5.425265 4.628144 13 H 3.841956 3.721866 3.882355 4.656045 4.472793 14 C 2.534025 2.850042 1.552490 2.159086 2.170579 15 H 3.452228 3.798142 2.159086 2.414416 2.517898 16 H 2.736547 2.619351 2.170579 2.517898 3.060125 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824829 0.000000 9 C 3.712462 4.498721 3.841956 0.000000 10 H 3.897335 4.758355 3.721866 1.077360 0.000000 11 C 4.232070 4.773397 4.512606 1.315827 2.072939 12 H 4.773397 5.227785 4.919338 2.091165 2.415821 13 H 4.512606 4.919338 5.012761 2.093028 3.043185 14 C 3.577741 4.450950 3.882355 1.507892 2.195524 15 H 4.486271 5.425265 4.656045 2.130697 2.530013 16 H 3.925225 4.628144 4.472793 2.138930 3.073710 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 3.198736 4.101478 3.514146 1.086759 0.000000 16 H 2.637521 3.708385 2.451219 1.084887 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5329489 2.2746942 1.8233316 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66644 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18225 2.27656 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267893 0.398271 0.268842 -0.048455 -0.049951 0.548313 2 H 0.398271 0.462422 -0.041344 -0.000441 0.002264 -0.040426 3 C 0.268842 -0.041344 5.459645 0.387636 0.391173 -0.078619 4 H -0.048455 -0.000441 0.387636 0.504488 -0.023300 0.000914 5 H -0.049951 0.002264 0.391173 -0.023300 0.500307 0.001887 6 C 0.548313 -0.040426 -0.078619 0.000914 0.001887 5.185864 7 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396278 8 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 9 C 0.001076 0.000144 -0.091707 0.003914 -0.001501 0.000818 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C 0.000818 0.000025 0.000743 -0.000048 0.000117 -0.000011 12 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 13 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 14 C -0.091707 -0.000211 0.246647 -0.044729 -0.041275 0.000743 15 H 0.003914 -0.000032 -0.044729 -0.001539 -0.000989 -0.000048 16 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000117 7 8 9 10 11 12 1 C -0.051179 -0.054759 0.001076 0.000144 0.000818 0.000007 2 H -0.002170 0.002328 0.000144 0.000013 0.000025 0.000000 3 C 0.002621 -0.002003 -0.091707 -0.000211 0.000743 -0.000071 4 H -0.000063 0.000067 0.003914 -0.000032 -0.000048 0.000001 5 H 0.000054 0.002350 -0.001501 0.001932 0.000117 0.000000 6 C 0.396278 0.399826 0.000818 0.000025 -0.000011 0.000009 7 H 0.467699 -0.021811 0.000007 0.000000 0.000009 0.000000 8 H -0.021811 0.471517 0.000060 0.000032 0.000002 0.000000 9 C 0.000007 0.000060 5.267893 0.398271 0.548313 -0.051179 10 H 0.000000 0.000032 0.398271 0.462422 -0.040426 -0.002170 11 C 0.000009 0.000002 0.548313 -0.040426 5.185864 0.396278 12 H 0.000000 0.000000 -0.051179 -0.002170 0.396278 0.467699 13 H 0.000000 0.000000 -0.054759 0.002328 0.399826 -0.021811 14 C -0.000071 -0.000006 0.268842 -0.041344 -0.078619 0.002621 15 H 0.000001 0.000000 -0.048455 -0.000441 0.000914 -0.000063 16 H 0.000000 0.000006 -0.049951 0.002264 0.001887 0.000054 13 14 15 16 1 C 0.000060 -0.091707 0.003914 -0.001501 2 H 0.000032 -0.000211 -0.000032 0.001932 3 C -0.000006 0.246647 -0.044729 -0.041275 4 H 0.000000 -0.044729 -0.001539 -0.000989 5 H 0.000006 -0.041275 -0.000989 0.002894 6 C 0.000002 0.000743 -0.000048 0.000117 7 H 0.000000 -0.000071 0.000001 0.000000 8 H 0.000000 -0.000006 0.000000 0.000006 9 C -0.054759 0.268842 -0.048455 -0.049951 10 H 0.002328 -0.041344 -0.000441 0.002264 11 C 0.399826 -0.078619 0.000914 0.001887 12 H -0.021811 0.002621 -0.000063 0.000054 13 H 0.471517 -0.002003 0.000067 0.002350 14 C -0.002003 5.459645 0.387636 0.391173 15 H 0.000067 0.387636 0.504488 -0.023300 16 H 0.002350 0.391173 -0.023300 0.500307 Mulliken charges: 1 1 C -0.191787 2 H 0.217193 3 C -0.457341 4 H 0.222577 5 H 0.214033 6 C -0.415692 7 H 0.208625 8 H 0.202392 9 C -0.191787 10 H 0.217193 11 C -0.415692 12 H 0.208625 13 H 0.202392 14 C -0.457341 15 H 0.222577 16 H 0.214033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025406 3 C -0.020731 6 C -0.004675 9 C 0.025406 11 C -0.004675 14 C -0.020731 APT charges: 1 1 C -0.480136 2 H 0.423327 3 C -0.914513 4 H 0.501429 5 H 0.382135 6 C -0.903163 7 H 0.595984 8 H 0.394937 9 C -0.480136 10 H 0.423327 11 C -0.903163 12 H 0.595984 13 H 0.394937 14 C -0.914513 15 H 0.501429 16 H 0.382135 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056809 3 C -0.030949 6 C 0.087758 9 C -0.056809 11 C 0.087758 14 C -0.030949 Electronic spatial extent (au): = 723.7166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1945 ZZ= -36.3207 XY= 0.0014 XZ= -0.5871 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6265 ZZ= 2.5003 XY= 0.0014 XZ= -0.5871 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0085 YYY= -0.6049 ZZZ= 0.0000 XYY= -0.0059 XXY= 7.6828 XXZ= 0.0006 XZZ= 0.0004 YZZ= 1.1668 YYZ= -0.0007 XYZ= 0.9337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2375 YYYY= -258.7822 ZZZZ= -99.8080 XXXY= 0.1045 XXXZ= -37.9711 YYYX= 0.0499 YYYZ= 0.0135 ZZZX= -28.6494 ZZZY= 0.0116 XXYY= -131.7731 XXZZ= -117.7573 YYZZ= -63.0206 XXYZ= 0.0057 YYXZ= -11.5247 ZZXY= 0.0201 N-N= 2.192347590721D+02 E-N=-9.767307850214D+02 KE= 2.312753279214D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.615 0.006 52.551 4.479 -0.002 52.012 This type of calculation cannot be archived. IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 13 minutes 32.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 12:43:28 2013.