Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81833/Gau-15556.inp" -scrdir="/home/scan-user-1/run/81833/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15557. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: ES64L-G09RevD.01 24-Apr-2013 30-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5518028.cx1b/rwf ---------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) hf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=100,44=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06793 1.20717 -0.17876 C 1.39002 0.00122 0.4132 C 1.07001 -1.20575 -0.17778 C -1.06823 -1.20693 -0.17873 C -1.38941 -0.00126 0.41436 C -1.07035 1.2055 -0.17781 H 1.27398 2.12466 0.34005 H 1.56905 0.00181 1.47457 H -1.56648 -0.00182 1.47605 H -1.09783 1.28 -1.24915 H -1.27724 2.12292 0.34075 H 1.09387 1.28223 -1.25008 H 1.27746 -2.12258 0.34164 H 1.0964 -1.28158 -1.24902 H -1.09464 -1.28009 -1.25017 H -1.27438 -2.12528 0.33847 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 = 100 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 1.067930 1.207171 -0.178764 2 6 0 1.390015 0.001221 0.413200 3 6 0 1.070006 -1.205748 -0.177782 4 6 0 -1.068231 -1.206932 -0.178726 5 6 0 -1.389406 -0.001259 0.414364 6 6 0 -1.070347 1.205500 -0.177812 7 1 0 1.273982 2.124660 0.340048 8 1 0 1.569054 0.001810 1.474572 9 1 0 -1.566480 -0.001822 1.476052 10 1 0 -1.097829 1.280001 -1.249147 11 1 0 -1.277244 2.122922 0.340749 12 1 0 1.093868 1.282234 -1.250076 13 1 0 1.277461 -2.122577 0.341642 14 1 0 1.096400 -1.281584 -1.249018 15 1 0 -1.094636 -1.280085 -1.250172 16 1 0 -1.274377 -2.125280 0.338474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381476 0.000000 3 C 2.412920 1.381463 0.000000 4 C 3.223519 2.802318 2.138238 0.000000 5 C 2.801893 2.779422 2.801810 1.381505 0.000000 6 C 2.138278 2.802314 3.224163 2.412433 1.381571 7 H 1.073969 2.127865 3.376592 4.105435 3.408620 8 H 2.106547 1.076367 2.106542 3.339120 3.142696 9 H 3.337693 3.141739 3.337014 2.106854 1.076354 10 H 2.416927 3.253927 3.467893 2.707677 2.119885 11 H 2.570668 3.408979 4.105910 3.376606 2.128414 12 H 1.074252 2.120185 2.709324 3.466758 3.253362 13 H 3.376677 2.127982 1.073971 2.571276 3.408439 14 H 2.709272 2.120087 1.074241 2.415932 3.253506 15 H 3.465696 3.253005 2.416862 1.074265 2.119662 16 H 4.105992 3.409776 2.570640 1.073944 2.128487 6 7 8 9 10 6 C 0.000000 7 H 2.570781 0.000000 8 H 3.338515 2.425016 0.000000 9 H 2.106903 3.725675 3.135536 0.000000 10 H 1.074274 2.977327 4.020533 3.047854 0.000000 11 H 1.073953 2.551227 3.726403 2.426336 1.808445 12 H 2.416498 1.808485 3.047785 4.019705 2.191698 13 H 4.105865 4.247239 2.425196 3.724579 4.444114 14 H 3.468121 3.762867 3.047695 4.019294 3.372886 15 H 2.707153 4.442008 4.020290 3.047768 2.560088 16 H 3.376725 4.955414 3.728315 2.426619 3.761336 11 12 13 14 15 11 H 0.000000 12 H 2.976517 0.000000 13 H 4.954874 3.762979 0.000000 14 H 4.444345 2.563819 1.808384 0.000000 15 H 3.760962 3.369722 2.978340 2.191037 0.000000 16 H 4.248204 4.443335 2.551841 2.975321 1.808441 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): 4.5354314 3.7616662 2.3813534 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 228.8662426518 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= 7.49D-03 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=4724583. 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) = -231.602801684 A.U. after 11 cycles NFock= 11 Conv=0.73D-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=4700843. 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= 4.61D-02 9.33D-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= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-12 4.65D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15176 Alpha occ. eigenvalues -- -11.15086 -1.09247 -1.03904 -0.94480 -0.87847 Alpha occ. eigenvalues -- -0.77592 -0.72501 -0.66477 -0.62733 -0.61205 Alpha occ. eigenvalues -- -0.56335 -0.54067 -0.52304 -0.50435 -0.48521 Alpha occ. eigenvalues -- -0.47657 -0.31384 -0.29193 Alpha virt. eigenvalues -- 0.14538 0.17113 0.26437 0.28743 0.30575 Alpha virt. eigenvalues -- 0.31837 0.34080 0.35694 0.37639 0.38703 Alpha virt. eigenvalues -- 0.38929 0.42539 0.43031 0.48096 0.53534 Alpha virt. eigenvalues -- 0.59324 0.63306 0.84111 0.87186 0.96820 Alpha virt. eigenvalues -- 0.96898 0.98631 1.00504 1.01016 1.07042 Alpha virt. eigenvalues -- 1.08318 1.09489 1.13008 1.16178 1.18677 Alpha virt. eigenvalues -- 1.25672 1.25772 1.31743 1.32584 1.32647 Alpha virt. eigenvalues -- 1.36825 1.37301 1.37340 1.40836 1.41347 Alpha virt. eigenvalues -- 1.43862 1.46641 1.47389 1.61251 1.78586 Alpha virt. eigenvalues -- 1.84855 1.86747 1.97420 2.11085 2.63475 Alpha virt. eigenvalues -- 2.69654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342680 0.439215 -0.105792 -0.020050 -0.033125 0.081100 2 C 0.439215 5.282173 0.439195 -0.033114 -0.086163 -0.033112 3 C -0.105792 0.439195 5.342766 0.081065 -0.033116 -0.020040 4 C -0.020050 -0.033114 0.081065 5.342835 0.439209 -0.105953 5 C -0.033125 -0.086163 -0.033116 0.439209 5.282128 0.439204 6 C 0.081100 -0.033112 -0.020040 -0.105953 0.439204 5.342825 7 H 0.392448 -0.044252 0.003252 0.000121 0.000422 -0.009540 8 H -0.043515 0.407811 -0.043516 0.000474 -0.000298 0.000474 9 H 0.000478 -0.000295 0.000473 -0.043448 0.407735 -0.043441 10 H -0.016351 -0.000074 0.000333 0.000904 -0.054329 0.395192 11 H -0.009536 0.000419 0.000121 0.003250 -0.044171 0.392444 12 H 0.395175 -0.054258 0.000917 0.000333 -0.000079 -0.016378 13 H 0.003250 -0.044228 0.392452 -0.009521 0.000421 0.000121 14 H 0.000915 -0.054275 0.395173 -0.016397 -0.000079 0.000332 15 H 0.000336 -0.000073 -0.016370 0.395205 -0.054376 0.000908 16 H 0.000121 0.000417 -0.009544 0.392444 -0.044145 0.003248 7 8 9 10 11 12 1 C 0.392448 -0.043515 0.000478 -0.016351 -0.009536 0.395175 2 C -0.044252 0.407811 -0.000295 -0.000074 0.000419 -0.054258 3 C 0.003252 -0.043516 0.000473 0.000333 0.000121 0.000917 4 C 0.000121 0.000474 -0.043448 0.000904 0.003250 0.000333 5 C 0.000422 -0.000298 0.407735 -0.054329 -0.044171 -0.000079 6 C -0.009540 0.000474 -0.043441 0.395192 0.392444 -0.016378 7 H 0.468430 -0.002379 -0.000007 0.000229 -0.000085 -0.023492 8 H -0.002379 0.469865 0.000040 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000040 0.469709 0.002374 -0.002367 -0.000006 10 H 0.000229 -0.000006 0.002374 0.477488 -0.023496 -0.001593 11 H -0.000085 -0.000007 -0.002367 -0.023496 0.468304 0.000228 12 H -0.023492 0.002375 -0.000006 -0.001593 0.000228 0.477436 13 H -0.000059 -0.002379 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000070 -0.000004 0.001739 15 H -0.000004 -0.000006 0.002376 0.001750 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002365 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000915 0.000336 0.000121 2 C -0.044228 -0.054275 -0.000073 0.000417 3 C 0.392452 0.395173 -0.016370 -0.009544 4 C -0.009521 -0.016397 0.395205 0.392444 5 C 0.000421 -0.000079 -0.054376 -0.044145 6 C 0.000121 0.000332 0.000908 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002379 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002376 -0.002365 10 H -0.000004 -0.000070 0.001750 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001739 -0.000070 -0.000004 13 H 0.468424 -0.023502 0.000231 -0.000084 14 H -0.023502 0.477468 -0.001596 0.000227 15 H 0.000231 -0.001596 0.477562 -0.023492 16 H -0.000084 0.000227 -0.023492 0.468260 Mulliken charges: 1 1 C -0.427350 2 C -0.219384 3 C -0.427368 4 C -0.427358 5 C -0.219239 6 C -0.427386 7 H 0.214946 8 H 0.208698 9 H 0.208757 10 H 0.217682 11 H 0.214989 12 H 0.217708 13 H 0.214916 14 H 0.217729 15 H 0.217646 16 H 0.215012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005304 2 C -0.010686 3 C 0.005278 4 C 0.005301 5 C -0.010482 6 C 0.005286 APT charges: 1 1 C -0.986387 2 C -0.350175 3 C -0.986525 4 C -0.986121 5 C -0.350004 6 C -0.986236 7 H 0.528713 8 H 0.443808 9 H 0.443552 10 H 0.410632 11 H 0.528959 12 H 0.410743 13 H 0.528804 14 H 0.410767 15 H 0.410281 16 H 0.529190 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046931 2 C 0.093633 3 C -0.046954 4 C -0.046650 5 C 0.093547 6 C -0.046645 Electronic spatial extent (au): = 587.5901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 0.0001 Z= -0.1587 Tot= 0.1587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7154 ZZ= -36.1462 XY= -0.0068 XZ= 0.0052 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9281 YY= 3.1795 ZZ= 2.7487 XY= -0.0068 XZ= 0.0052 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0027 ZZZ= -1.4150 XYY= -0.0061 XXY= -0.0021 XXZ= 2.2523 XZZ= -0.0011 YZZ= 0.0024 YYZ= 1.4189 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.8630 YYYY= -307.7682 ZZZZ= -89.1315 XXXY= -0.0468 XXXZ= 0.0371 YYYX= -0.0099 YYYZ= 0.0012 ZZZX= 0.0046 ZZZY= -0.0014 XXYY= -116.4292 XXZZ= -75.9449 YYZZ= -68.2301 XXYZ= -0.0032 YYXZ= 0.0035 ZZXY= -0.0075 N-N= 2.288662426518D+02 E-N=-9.960789418469D+02 KE= 2.312147160559D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.539 -0.017 74.106 0.009 0.000 47.592 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 0.000139670 0.000075992 -0.000016331 2 6 0.000014057 -0.000005264 0.000084836 3 6 0.000152329 -0.000068951 -0.000090292 4 6 -0.000141354 0.000009637 -0.000004446 5 6 -0.000026653 0.000024285 -0.000036889 6 6 -0.000102432 -0.000029739 0.000018374 7 1 0.000007491 0.000006957 -0.000029294 8 1 -0.000056563 0.000003399 0.000022139 9 1 0.000010266 -0.000000375 0.000005862 10 1 0.000027189 0.000006458 0.000006830 11 1 -0.000008898 -0.000023280 0.000024643 12 1 -0.000020756 -0.000023360 -0.000005698 13 1 -0.000007646 0.000006892 -0.000004221 14 1 -0.000008544 0.000018964 -0.000015912 15 1 0.000010356 -0.000026025 -0.000002637 16 1 0.000011488 0.000024410 0.000043038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152329 RMS 0.000049075 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 0.2906 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 1.046974 1.210329 -0.188708 2 6 0 1.390023 -0.005327 0.404902 3 6 0 1.090962 -1.202559 -0.184432 4 6 0 -1.089191 -1.203770 -0.185387 5 6 0 -1.389400 -0.007818 0.406057 6 6 0 -1.049384 1.208694 -0.187773 7 1 0 1.272990 2.124026 0.330015 8 1 0 1.569057 -0.001005 1.466273 9 1 0 -1.566504 -0.004666 1.467741 10 1 0 -1.112107 1.283312 -1.258973 11 1 0 -1.276280 2.122291 0.330710 12 1 0 1.108211 1.285581 -1.259930 13 1 0 1.278496 -2.123210 0.335069 14 1 0 1.082025 -1.278262 -1.255770 15 1 0 -1.080400 -1.276766 -1.256935 16 1 0 -1.275295 -2.125915 0.331920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395663 0.000000 3 C 2.413293 1.367522 0.000000 4 C 3.223521 2.816241 2.180154 0.000000 5 C 2.788108 2.779425 2.815720 1.367565 0.000000 6 C 2.096358 2.788515 3.224164 2.412793 1.395759 7 H 1.074709 2.133881 3.371047 4.113364 3.411577 8 H 2.116333 1.076374 2.096934 3.352747 3.142702 9 H 3.324199 3.141764 3.350634 2.097263 1.076359 10 H 2.410897 3.269515 3.491090 2.709002 2.125143 11 H 2.549309 3.411954 4.113858 3.371059 2.134440 12 H 1.075606 2.125448 2.710689 3.489999 3.269014 13 H 3.382369 2.121966 1.073614 2.592718 3.405524 14 H 2.707938 2.114960 1.074047 2.421869 3.237845 15 H 3.442741 3.237476 2.422929 1.074067 2.114533 16 H 4.098110 3.406778 2.591983 1.073588 2.122464 6 7 8 9 10 6 C 0.000000 7 H 2.549383 0.000000 8 H 3.324977 2.427858 0.000000 9 H 2.116691 3.726724 3.135564 0.000000 10 H 1.075626 2.986698 4.032999 3.049645 0.000000 11 H 1.074694 2.549270 3.727443 2.429200 1.804973 12 H 2.410529 1.805012 3.049568 4.032249 2.220320 13 H 4.098044 4.247242 2.422354 3.723600 4.456495 14 H 3.445064 3.758556 3.045997 4.006777 3.372816 15 H 2.705841 4.429700 4.007874 3.046045 2.560275 16 H 3.382415 4.955376 3.727242 2.423755 3.765687 11 12 13 14 15 11 H 0.000000 12 H 2.985970 0.000000 13 H 4.954914 3.767343 0.000000 14 H 4.431961 2.563980 1.811989 0.000000 15 H 3.756670 3.369815 2.969064 2.162427 0.000000 16 H 4.248206 4.455715 2.553794 2.965844 1.812043 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): 4.5353589 3.7610666 2.3810798 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 228.8631819748 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000004 0.000110 -0.015690 Rot= 1.000000 -0.000011 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=4724555. 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) = -231.603909860 A.U. after 11 cycles NFock= 11 Conv=0.45D-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=4700805. 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 9.46D-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= 3.17D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 1.33D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 9.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-12 4.39D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.012559716 0.002345491 -0.001568411 2 6 -0.000080152 -0.003558999 0.000654567 3 6 0.012097104 0.001089110 0.000162369 4 6 -0.012090683 0.001152236 0.000244056 5 6 0.000072959 -0.003536729 0.000527175 6 6 0.012595604 0.002260791 -0.001542405 7 1 -0.000043114 -0.000124813 -0.000150558 8 1 0.000046515 -0.000133659 0.000009269 9 1 -0.000093135 -0.000139065 -0.000007190 10 1 -0.000655317 0.000148048 0.000347223 11 1 0.000040281 -0.000155354 -0.000097239 12 1 0.000665174 0.000119772 0.000335006 13 1 0.000112263 0.000074184 0.000033154 14 1 -0.000655069 0.000206176 0.000481669 15 1 0.000650033 0.000160004 0.000490707 16 1 -0.000102745 0.000092806 0.000080608 ------------------------------------------------------------------- Cartesian Forces: Max 0.012595604 RMS 0.003695623 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 = 0.000005169 at pt 1 Maximum DWI gradient std dev = 0.028569492 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 0.29052 # 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 1.025381 1.213893 -0.190686 2 6 0 1.389657 -0.011479 0.405643 3 6 0 1.111496 -1.200152 -0.183390 4 6 0 -1.109691 -1.201424 -0.184165 5 6 0 -1.389124 -0.013959 0.406581 6 6 0 -1.027702 1.212270 -0.189667 7 1 0 1.271994 2.123372 0.327671 8 1 0 1.570108 -0.003626 1.466670 9 1 0 -1.568348 -0.007285 1.467810 10 1 0 -1.125528 1.286812 -1.259138 11 1 0 -1.275256 2.121259 0.329091 12 1 0 1.121847 1.288498 -1.260278 13 1 0 1.281350 -2.123791 0.336115 14 1 0 1.068865 -1.274808 -1.253315 15 1 0 -1.067250 -1.274115 -1.254244 16 1 0 -1.277997 -2.126197 0.333797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410618 0.000000 3 C 2.415591 1.355462 0.000000 4 C 3.223714 2.830298 2.221188 0.000000 5 C 2.773839 2.778783 2.829880 1.355410 0.000000 6 C 2.053084 2.774091 3.224280 2.415092 1.410594 7 H 1.075483 2.139512 3.366415 4.121731 3.414083 8 H 2.127418 1.076290 2.089185 3.367684 3.143397 9 H 3.311996 3.142930 3.366148 2.089343 1.076277 10 H 2.402773 3.283780 3.513758 2.710560 2.129814 11 H 2.527135 3.414117 4.122013 3.366164 2.139655 12 H 1.076522 2.130014 2.711674 3.512477 3.283259 13 H 3.388683 2.116230 1.073240 2.615058 3.404084 14 H 2.706420 2.109751 1.073374 2.427874 3.222841 15 H 3.420591 3.222712 2.428814 1.073385 2.109487 16 H 4.091068 3.404934 2.614330 1.073227 2.116411 6 7 8 9 10 6 C 0.000000 7 H 2.527122 0.000000 8 H 3.312169 2.431113 0.000000 9 H 2.127638 3.729231 3.138458 0.000000 10 H 1.076520 2.994313 4.044961 3.050741 0.000000 11 H 1.075478 2.547252 3.728983 2.431724 1.800331 12 H 2.402619 1.800318 3.050699 4.044585 2.247376 13 H 4.091145 4.247182 2.420049 3.725736 4.468792 14 H 3.422352 3.753453 3.043923 3.995751 3.373024 15 H 2.704995 4.417854 3.996645 3.043934 2.561594 16 H 3.388513 4.955939 3.728325 2.420759 3.769525 11 12 13 14 15 11 H 0.000000 12 H 2.994276 0.000000 13 H 4.955475 3.770627 0.000000 14 H 4.419523 2.563863 1.814444 0.000000 15 H 3.752170 3.370336 2.960931 2.136115 0.000000 16 H 4.247459 4.467714 2.559349 2.958301 1.814479 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): 4.5321197 3.7606768 2.3801852 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 228.8384183782 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000008 0.000096 0.000083 Rot= 1.000000 -0.000008 -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=4724585. 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) = -231.607026171 A.U. after 11 cycles NFock= 11 Conv=0.45D-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=4700847. 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 9.26D-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= 2.96D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-05 1.13D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-07 7.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-09 5.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-12 4.24D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.023572288 0.003729717 -0.002399515 2 6 -0.000453840 -0.005738055 0.001040350 3 6 0.021580630 0.001832861 0.000568914 4 6 -0.021568028 0.001752483 0.000626547 5 6 0.000414519 -0.005731194 0.000966658 6 6 0.023602830 0.003786303 -0.002379173 7 1 -0.000217486 -0.000175035 -0.000203469 8 1 0.000210240 -0.000224045 0.000001610 9 1 -0.000227571 -0.000223596 -0.000007033 10 1 -0.001112721 0.000275886 0.000350604 11 1 0.000221202 -0.000179692 -0.000191255 12 1 0.001118615 0.000262269 0.000347947 13 1 0.000404081 0.000015950 0.000053701 14 1 -0.001069882 0.000308153 0.000573153 15 1 0.001066864 0.000288124 0.000577537 16 1 -0.000397165 0.000019871 0.000073426 ------------------------------------------------------------------- Cartesian Forces: Max 0.023602830 RMS 0.006716572 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 = 0.000014065 at pt 27 Maximum DWI gradient std dev = 0.018428536 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 0.58095 # 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 1.002966 1.217250 -0.192631 2 6 0 1.389098 -0.016771 0.406563 3 6 0 1.131599 -1.198398 -0.182598 4 6 0 -1.129785 -1.199736 -0.183331 5 6 0 -1.388594 -0.019249 0.407443 6 6 0 -1.005264 1.215679 -0.191606 7 1 0 1.268930 2.122278 0.325792 8 1 0 1.572813 -0.005753 1.466867 9 1 0 -1.571203 -0.009411 1.467938 10 1 0 -1.137462 1.289999 -1.258406 11 1 0 -1.272156 2.120139 0.327322 12 1 0 1.133829 1.291574 -1.259595 13 1 0 1.287037 -2.124356 0.336794 14 1 0 1.057281 -1.271834 -1.250299 15 1 0 -1.055703 -1.271311 -1.251186 16 1 0 -1.283615 -2.126740 0.334647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425111 0.000000 3 C 2.419091 1.345236 0.000000 4 C 3.223435 2.844671 2.261385 0.000000 5 C 2.758365 2.777693 2.844277 1.345193 0.000000 6 C 2.008230 2.758570 3.223978 2.418637 1.425079 7 H 1.076372 2.143944 3.362174 4.129022 3.413977 8 H 2.138785 1.076159 2.082741 3.384197 3.145233 9 H 3.299777 3.144829 3.382765 2.082885 1.076146 10 H 2.392195 3.295949 3.535268 2.711941 2.133601 11 H 2.502347 3.413933 4.129255 3.361935 2.144052 12 H 1.077526 2.133779 2.712911 3.533967 3.295435 13 H 3.395190 2.111207 1.072999 2.639409 3.405211 14 H 2.705023 2.104870 1.072800 2.434517 3.209265 15 H 3.398763 3.209214 2.435465 1.072812 2.104644 16 H 4.085186 3.405956 2.638678 1.072987 2.111359 6 7 8 9 10 6 C 0.000000 7 H 2.502315 0.000000 8 H 3.299835 2.433704 0.000000 9 H 2.138976 3.730275 3.144018 0.000000 10 H 1.077526 2.998849 4.056067 3.051155 0.000000 11 H 1.076367 2.541088 3.729857 2.434218 1.794940 12 H 2.392087 1.794931 3.051125 4.055761 2.271292 13 H 4.085301 4.246687 2.418100 3.731221 4.481147 14 H 3.400389 3.748181 3.041665 3.986408 3.373418 15 H 2.703770 4.405364 3.987299 3.041671 2.562625 16 H 3.395024 4.956785 3.733589 2.418705 3.772703 11 12 13 14 15 11 H 0.000000 12 H 2.998932 0.000000 13 H 4.956339 3.773660 0.000000 14 H 4.406886 2.564567 1.816162 0.000000 15 H 3.747062 3.370831 2.955976 2.112984 0.000000 16 H 4.246900 4.480013 2.570654 2.953424 1.816196 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): 4.5277520 3.7608530 2.3791837 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 228.8171452339 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000090 0.000116 Rot= 1.000000 -0.000019 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=4724529. 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) = -231.611646266 A.U. after 11 cycles NFock= 11 Conv=0.36D-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=4700771. 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 8.83D-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= 2.75D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 9.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 6.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 5.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-12 3.37D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.031615101 0.004477067 -0.002924158 2 6 -0.000965730 -0.006300700 0.001614392 3 6 0.027799890 0.001610508 0.000448026 4 6 -0.027791014 0.001528244 0.000496443 5 6 0.000931906 -0.006302223 0.001546260 6 6 0.031641477 0.004550140 -0.002922495 7 1 -0.000535150 -0.000208485 -0.000230474 8 1 0.000385534 -0.000218002 0.000010346 9 1 -0.000399408 -0.000218521 0.000003494 10 1 -0.001203791 0.000348297 0.000420918 11 1 0.000538634 -0.000210073 -0.000220435 12 1 0.001210081 0.000337758 0.000416483 13 1 0.000894749 -0.000033335 0.000025156 14 1 -0.001184639 0.000344006 0.000635811 15 1 0.001178964 0.000326879 0.000638557 16 1 -0.000886402 -0.000031560 0.000041676 ------------------------------------------------------------------- Cartesian Forces: Max 0.031641477 RMS 0.008786108 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 = 0.000014327 at pt 28 Maximum DWI gradient std dev = 0.011097649 at pt 24 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 0.87137 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980000 1.220286 -0.194502 2 6 0 1.388256 -0.021053 0.407717 3 6 0 1.151457 -1.197323 -0.182171 4 6 0 -1.149638 -1.198717 -0.182875 5 6 0 -1.387772 -0.023532 0.408553 6 6 0 -0.982281 1.218767 -0.193480 7 1 0 1.263347 2.121013 0.324149 8 1 0 1.576479 -0.007154 1.467053 9 1 0 -1.574968 -0.010817 1.468074 10 1 0 -1.146916 1.292993 -1.256800 11 1 0 -1.266544 2.118866 0.325752 12 1 0 1.143327 1.294490 -1.258026 13 1 0 1.296328 -2.125014 0.336891 14 1 0 1.047855 -1.269332 -1.247049 15 1 0 -1.046326 -1.268934 -1.247912 16 1 0 -1.292839 -2.127392 0.334867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438841 0.000000 3 C 2.423713 1.337031 0.000000 4 C 3.222897 2.859475 2.301095 0.000000 5 C 2.741734 2.776030 2.859095 1.336994 0.000000 6 C 1.962282 2.741904 3.223423 2.423293 1.438810 7 H 1.077309 2.147332 3.358606 4.135236 3.410958 8 H 2.150154 1.076018 2.077760 3.402028 3.147614 9 H 3.287497 3.147246 3.400661 2.077894 1.076006 10 H 2.378557 3.305212 3.555140 2.713290 2.136504 11 H 2.474887 3.410855 4.135435 3.358381 2.147422 12 H 1.078548 2.136666 2.714159 3.553831 3.304714 13 H 3.401981 2.107159 1.072857 2.666632 3.409656 14 H 2.703823 2.100553 1.072326 2.442627 3.197705 15 H 3.378148 3.197734 2.443600 1.072337 2.100354 16 H 4.080806 3.410314 2.665885 1.072847 2.107289 6 7 8 9 10 6 C 0.000000 7 H 2.474840 0.000000 8 H 3.287476 2.435852 0.000000 9 H 2.150329 3.729517 3.151449 0.000000 10 H 1.078547 2.999064 4.065296 3.050916 0.000000 11 H 1.077305 2.529892 3.728982 2.436304 1.789091 12 H 2.378488 1.789085 3.050893 4.065043 2.290244 13 H 4.080958 4.246174 2.416833 3.740821 4.493558 14 H 3.379659 3.742933 3.039554 3.979315 3.373814 15 H 2.702699 4.392915 3.980229 3.039555 2.563916 16 H 3.401819 4.958140 3.743025 2.417362 3.775411 11 12 13 14 15 11 H 0.000000 12 H 2.999238 0.000000 13 H 4.957716 3.776265 0.000000 14 H 4.394318 2.565623 1.817359 0.000000 15 H 3.741938 3.371324 2.955080 2.094181 0.000000 16 H 4.246349 4.492381 2.589169 2.952554 1.817391 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): 4.5224512 3.7611044 2.3779809 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 228.7974222677 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000083 0.000145 Rot= 1.000000 -0.000024 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=4724512. 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) = -231.617207284 A.U. after 11 cycles NFock= 11 Conv=0.35D-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=4700746. 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 8.30D-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= 2.56D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 8.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-07 6.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 4.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-12 3.14D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.036435515 0.004461849 -0.003064123 2 6 -0.001591781 -0.005643086 0.002087649 3 6 0.031085217 0.000957842 0.000080191 4 6 -0.031078256 0.000874046 0.000120535 5 6 0.001561636 -0.005644446 0.002023959 6 6 0.036458385 0.004540758 -0.003073001 7 1 -0.000953003 -0.000229607 -0.000216987 8 1 0.000548626 -0.000133064 0.000011637 9 1 -0.000559725 -0.000134045 0.000005796 10 1 -0.001004492 0.000370942 0.000499617 11 1 0.000957138 -0.000229830 -0.000208955 12 1 0.001009617 0.000361608 0.000495908 13 1 0.001524300 -0.000074638 -0.000041586 14 1 -0.001041355 0.000305525 0.000652551 15 1 0.001035271 0.000290537 0.000654034 16 1 -0.001516061 -0.000074390 -0.000027226 ------------------------------------------------------------------- Cartesian Forces: Max 0.036458385 RMS 0.009937710 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 = 0.000011957 at pt 33 Maximum DWI gradient std dev = 0.007744241 at pt 24 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 1.16179 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956722 1.222886 -0.196235 2 6 0 1.387080 -0.024324 0.409030 3 6 0 1.171107 -1.196816 -0.182071 4 6 0 -1.169283 -1.198261 -0.182752 5 6 0 -1.386614 -0.026804 0.409828 6 6 0 -0.958990 1.221416 -0.195221 7 1 0 1.254996 2.119649 0.322816 8 1 0 1.580947 -0.007645 1.467175 9 1 0 -1.579510 -0.011317 1.468158 10 1 0 -1.153459 1.295773 -1.254478 11 1 0 -1.258162 2.117503 0.324472 12 1 0 1.149903 1.297203 -1.255731 13 1 0 1.309777 -2.125738 0.336364 14 1 0 1.040866 -1.267475 -1.243739 15 1 0 -1.039382 -1.267178 -1.244588 16 1 0 -1.306230 -2.128120 0.334440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451581 0.000000 3 C 2.429223 1.330708 0.000000 4 C 3.222117 2.874601 2.340390 0.000000 5 C 2.724016 2.773695 2.874232 1.330675 0.000000 6 C 1.915714 2.724158 3.222628 2.428831 1.451551 7 H 1.078223 2.149767 3.355725 4.140200 3.404840 8 H 2.161203 1.075887 2.074153 3.421052 3.150360 9 H 3.275048 3.150012 3.419731 2.074278 1.075877 10 H 2.361791 3.311231 3.573046 2.714600 2.138570 11 H 2.444829 3.404685 4.140368 3.355514 2.149846 12 H 1.079524 2.138718 2.715387 3.571730 3.310740 13 H 3.409046 2.104090 1.072800 2.697301 3.417813 14 H 2.703006 2.096887 1.071958 2.452599 3.188449 15 H 3.359151 3.188551 2.453600 1.071970 2.096710 16 H 4.078212 3.418398 2.696537 1.072791 2.104204 6 7 8 9 10 6 C 0.000000 7 H 2.444774 0.000000 8 H 3.274971 2.437454 0.000000 9 H 2.161367 3.726560 3.160460 0.000000 10 H 1.079524 2.994543 4.072257 3.050040 0.000000 11 H 1.078219 2.513160 3.725932 2.437859 1.783055 12 H 2.361749 1.783051 3.050024 4.072038 2.303364 13 H 4.078398 4.245761 2.416316 3.754959 4.506112 14 H 3.360564 3.737988 3.037749 3.974756 3.374228 15 H 2.701987 4.380813 3.975702 3.037748 2.565507 16 H 3.408887 4.960197 3.757033 2.416786 3.777703 11 12 13 14 15 11 H 0.000000 12 H 2.994781 0.000000 13 H 4.959793 3.778472 0.000000 14 H 4.382110 2.567023 1.818146 0.000000 15 H 3.737095 3.371816 2.958899 2.080248 0.000000 16 H 4.245907 4.504895 2.616009 2.956386 1.818175 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): 4.5167855 3.7611461 2.3766061 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 228.7844391396 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000079 0.000161 Rot= 1.000000 -0.000028 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=4724512. 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) = -231.623233448 A.U. after 11 cycles NFock= 11 Conv=0.30D-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=4700746. 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 7.72D-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= 2.41D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 7.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-10 4.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-12 2.70D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-14 2.10D-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 -0.038350994 0.003866768 -0.002884044 2 6 -0.002252325 -0.004383615 0.002338389 3 6 0.032222874 0.000287295 -0.000325495 4 6 -0.032217320 0.000205044 -0.000291566 5 6 0.002224782 -0.004384149 0.002278391 6 6 0.038371418 0.003946496 -0.002900111 7 1 -0.001371382 -0.000235304 -0.000174907 8 1 0.000670733 0.000000451 -0.000000408 9 1 -0.000679611 -0.000000785 -0.000005416 10 1 -0.000637595 0.000359948 0.000557071 11 1 0.001375951 -0.000234455 -0.000168322 12 1 0.000641655 0.000351045 0.000554021 13 1 0.002194959 -0.000094483 -0.000123299 14 1 -0.000748591 0.000212425 0.000627740 15 1 0.000742896 0.000199055 0.000628496 16 1 -0.002187450 -0.000095736 -0.000110539 ------------------------------------------------------------------- Cartesian Forces: Max 0.038371418 RMS 0.010352436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009530 at pt 45 Maximum DWI gradient std dev = 0.005993714 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 1.45220 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933443 1.224965 -0.197779 2 6 0 1.385537 -0.026671 0.410417 3 6 0 1.190636 -1.196713 -0.182238 4 6 0 -1.188810 -1.198208 -0.182900 5 6 0 -1.385087 -0.029150 0.411179 6 6 0 -0.935699 1.223543 -0.196776 7 1 0 1.244013 2.118225 0.321841 8 1 0 1.586058 -0.007111 1.467162 9 1 0 -1.584678 -0.010792 1.468112 10 1 0 -1.156985 1.298331 -1.251627 11 1 0 -1.247145 2.116088 0.323542 12 1 0 1.153454 1.299698 -1.252901 13 1 0 1.327741 -2.126416 0.335234 14 1 0 1.036399 -1.266408 -1.240488 15 1 0 -1.034955 -1.266200 -1.241329 16 1 0 -1.324144 -2.128813 0.333398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463176 0.000000 3 C 2.435348 1.325981 0.000000 4 C 3.221171 2.889946 2.379447 0.000000 5 C 2.705405 2.770625 2.889584 1.325952 0.000000 6 C 1.869142 2.705523 3.221669 2.434981 1.463147 7 H 1.079061 2.151384 3.353470 4.143926 3.395787 8 H 2.171623 1.075780 2.071723 3.441120 3.153298 9 H 3.262395 3.152959 3.439831 2.071838 1.075770 10 H 2.342192 3.313976 3.588894 2.715860 2.139898 11 H 2.412642 3.395583 4.144062 3.353274 2.151455 12 H 1.080404 2.140033 2.716574 3.587567 3.313486 13 H 3.416333 2.101886 1.072811 2.731861 3.429829 14 H 2.702736 2.093879 1.071699 2.464690 3.181572 15 H 3.342079 3.181741 2.465716 1.071711 2.093721 16 H 4.077582 3.430350 2.731082 1.072802 2.101986 6 7 8 9 10 6 C 0.000000 7 H 2.412585 0.000000 8 H 3.262277 2.438403 0.000000 9 H 2.171776 3.721310 3.170738 0.000000 10 H 1.080404 2.985435 4.076797 3.048558 0.000000 11 H 1.079058 2.491160 3.720603 2.438768 1.777080 12 H 2.342169 1.777077 3.048548 4.076600 2.310439 13 H 4.077796 4.245489 2.416495 3.773786 4.518947 14 H 3.343405 3.733593 3.036334 3.972799 3.374750 15 H 2.701808 4.369386 3.973781 3.036333 2.567454 16 H 3.416177 4.963154 3.775753 2.416913 3.779624 11 12 13 14 15 11 H 0.000000 12 H 2.985723 0.000000 13 H 4.962764 3.780319 0.000000 14 H 4.370588 2.568804 1.818624 0.000000 15 H 3.732790 3.372403 2.967803 2.071354 0.000000 16 H 4.245611 4.517690 2.651886 2.965302 1.818652 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): 4.5114184 3.7604738 2.3750145 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 228.7828803983 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000080 0.000164 Rot= 1.000000 -0.000028 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=4724514. 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) = -231.629368144 A.U. after 11 cycles NFock= 11 Conv=0.24D-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=4700758. 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 7.14D-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= 2.32D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-05 7.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.56D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.037838060 0.002937601 -0.002491318 2 6 -0.002855015 -0.003012954 0.002350967 3 6 0.031965404 -0.000167764 -0.000649969 4 6 -0.031961145 -0.000246871 -0.000621145 5 6 0.002829702 -0.003012296 0.002294351 6 6 0.037856753 0.003014608 -0.002511501 7 1 -0.001693021 -0.000231850 -0.000119027 8 1 0.000742433 0.000149549 -0.000025469 9 1 -0.000749517 0.000148234 -0.000029783 10 1 -0.000232392 0.000329043 0.000577426 11 1 0.001697793 -0.000230282 -0.000113496 12 1 0.000235511 0.000320207 0.000575045 13 1 0.002819294 -0.000080108 -0.000200526 14 1 -0.000402340 0.000088855 0.000576599 15 1 0.000397438 0.000076798 0.000576884 16 1 -0.002812838 -0.000082770 -0.000189037 ------------------------------------------------------------------- Cartesian Forces: Max 0.037856753 RMS 0.010215755 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= -0.0018452032 Current lowest Hessian eigenvalue = 0.0005920661 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007354 at pt 33 Maximum DWI gradient std dev = 0.004788542 at pt 47 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 1.74262 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910519 1.226472 -0.199098 2 6 0 1.383622 -0.028226 0.411797 3 6 0 1.210214 -1.196839 -0.182610 4 6 0 -1.208385 -1.198382 -0.183255 5 6 0 -1.383186 -0.030705 0.412525 6 6 0 -0.912764 1.225096 -0.198108 7 1 0 1.230885 2.116734 0.321246 8 1 0 1.591664 -0.005505 1.466941 9 1 0 -1.590331 -0.009196 1.467862 10 1 0 -1.157712 1.300663 -1.248438 11 1 0 -1.233982 2.114609 0.322985 12 1 0 1.154200 1.301965 -1.249728 13 1 0 1.350449 -2.126867 0.333564 14 1 0 1.034418 -1.266242 -1.237354 15 1 0 -1.033008 -1.266118 -1.238191 16 1 0 -1.346808 -2.129287 0.331808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473528 0.000000 3 C 2.441828 1.322516 0.000000 4 C 3.220236 2.905487 2.418599 0.000000 5 C 2.686198 2.766810 2.905130 1.322490 0.000000 6 C 1.823283 2.686296 3.220721 2.441487 1.473502 7 H 1.079795 2.152296 3.351725 4.146631 3.384256 8 H 2.181149 1.075698 2.070217 3.462134 3.156289 9 H 3.249597 3.155952 3.460867 2.070322 1.075689 10 H 2.320387 3.313715 3.602857 2.717058 2.140602 11 H 2.379126 3.384003 4.146735 3.351543 2.152360 12 H 1.081158 2.140726 2.717702 3.601515 3.313220 13 H 3.423763 2.100361 1.072871 2.770707 3.445706 14 H 2.703137 2.091489 1.071544 2.479091 3.177021 15 H 3.327163 3.177253 2.480140 1.071557 2.091348 16 H 4.079032 3.446172 2.769918 1.072864 2.100449 6 7 8 9 10 6 C 0.000000 7 H 2.379070 0.000000 8 H 3.249450 2.438581 0.000000 9 H 2.181291 3.713969 3.181997 0.000000 10 H 1.081158 2.972419 4.079023 3.046502 0.000000 11 H 1.079793 2.464868 3.713192 2.438909 1.771354 12 H 2.320377 1.771352 3.046497 4.078835 2.311913 13 H 4.079272 4.245302 2.417210 3.797282 4.532280 14 H 3.328410 3.729927 3.035324 3.973369 3.375583 15 H 2.702291 4.358984 3.974391 3.035323 2.569829 16 H 3.423608 4.967223 3.799156 2.417583 3.781203 11 12 13 14 15 11 H 0.000000 12 H 2.972748 0.000000 13 H 4.966842 3.781827 0.000000 14 H 4.360097 2.571029 1.818883 0.000000 15 H 3.729206 3.373286 2.981974 2.067426 0.000000 16 H 4.245405 4.530981 2.697258 2.979488 1.818909 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): 4.5069909 3.7583015 2.3730409 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 228.7939741235 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000084 0.000158 Rot= 1.000000 -0.000025 -0.000001 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=4724569. 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) = -231.635349735 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700828. 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 6.57D-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= 2.21D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 7.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-12 2.41D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.035337065 0.001886364 -0.001990163 2 6 -0.003306947 -0.001801529 0.002174488 3 6 0.030867262 -0.000347954 -0.000857643 4 6 -0.030864333 -0.000423055 -0.000833012 5 6 0.003283941 -0.001799655 0.002121131 6 6 0.035354409 0.001957979 -0.002011716 7 1 -0.001853641 -0.000227949 -0.000061530 8 1 0.000765971 0.000287487 -0.000058756 9 1 -0.000771621 0.000286218 -0.000062497 10 1 0.000114457 0.000285656 0.000561137 11 1 0.001858397 -0.000226039 -0.000056698 12 1 -0.000112114 0.000276792 0.000559317 13 1 0.003336190 -0.000026086 -0.000261065 14 1 -0.000064442 -0.000043652 0.000513822 15 1 0.000060463 -0.000054586 0.000513811 16 1 -0.003330927 -0.000029992 -0.000250628 ------------------------------------------------------------------- Cartesian Forces: Max 0.035354409 RMS 0.009672408 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 = 0.000005791 at pt 33 Maximum DWI gradient std dev = 0.003975309 at pt 47 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 2.03303 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888372 1.227383 -0.200173 2 6 0 1.381362 -0.029130 0.413115 3 6 0 1.230100 -1.197034 -0.183136 4 6 0 -1.228270 -1.198624 -0.183767 5 6 0 -1.380940 -0.031608 0.413809 6 6 0 -0.890606 1.226052 -0.199198 7 1 0 1.216361 2.115115 0.321028 8 1 0 1.597651 -0.002839 1.466454 9 1 0 -1.596358 -0.006539 1.467348 10 1 0 -1.156119 1.302746 -1.245075 11 1 0 -1.219422 2.113006 0.322803 12 1 0 1.152622 1.303979 -1.246378 13 1 0 1.378114 -2.126848 0.331441 14 1 0 1.034864 -1.267061 -1.234350 15 1 0 -1.033483 -1.267018 -1.235186 16 1 0 -1.374436 -2.129302 0.329762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482561 0.000000 3 C 2.448441 1.319998 0.000000 4 C 3.219620 2.921328 2.458370 0.000000 5 C 2.666798 2.762303 2.920974 1.319974 0.000000 6 C 1.778979 2.666879 3.220092 2.448124 1.482536 7 H 1.080415 2.152555 3.350328 4.148723 3.370905 8 H 2.189559 1.075638 2.069382 3.484101 3.159256 9 H 3.236832 3.158914 3.482849 2.069477 1.075629 10 H 2.297269 3.310936 3.615336 2.718168 2.140780 11 H 2.345341 3.370605 4.148794 3.350162 2.152612 12 H 1.081776 2.140892 2.718741 3.613974 3.310431 13 H 3.431228 2.099310 1.072964 2.814298 3.465429 14 H 2.704299 2.089659 1.071482 2.496033 3.174726 15 H 3.314636 3.175017 2.497101 1.071496 2.089533 16 H 4.082703 3.465846 2.813502 1.072957 2.099387 6 7 8 9 10 6 C 0.000000 7 H 2.345288 0.000000 8 H 3.236664 2.437850 0.000000 9 H 2.189690 3.704977 3.194012 0.000000 10 H 1.081776 2.956566 4.079240 3.043892 0.000000 11 H 1.080412 2.435784 3.704138 2.438142 1.766004 12 H 2.297268 1.766003 3.043893 4.079052 2.308742 13 H 4.082965 4.245058 2.418236 3.825373 4.546411 14 H 3.315809 3.727098 3.034688 3.976358 3.377045 15 H 2.703532 4.349991 3.977420 3.034687 2.572708 16 H 3.431077 4.972663 3.827168 2.418568 3.782424 11 12 13 14 15 11 H 0.000000 12 H 2.956932 0.000000 13 H 4.972286 3.782979 0.000000 14 H 4.351021 2.573763 1.818999 0.000000 15 H 3.726454 3.374789 3.001570 2.068347 0.000000 16 H 4.245144 4.545069 2.752552 2.999105 1.819023 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): 4.5040604 3.7534947 2.3703647 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 228.8131405286 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000091 0.000146 Rot= 1.000000 -0.000018 -0.000001 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=4724569. 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) = -231.640981616 A.U. after 11 cycles NFock= 11 Conv=0.19D-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=4700828. 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 6.04D-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= 2.12D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 8.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.031224416 0.000870162 -0.001463978 2 6 -0.003522832 -0.000859683 0.001881943 3 6 0.029280891 -0.000294215 -0.000958093 4 6 -0.029279325 -0.000364822 -0.000937061 5 6 0.003502399 -0.000856888 0.001831883 6 6 0.031240547 0.000934310 -0.001484426 7 1 -0.001829224 -0.000228052 -0.000010363 8 1 0.000748614 0.000395979 -0.000093103 9 1 -0.000753128 0.000394830 -0.000096377 10 1 0.000348052 0.000232463 0.000514928 11 1 0.001833796 -0.000226166 -0.000005907 12 1 -0.000346324 0.000223629 0.000513508 13 1 0.003708222 0.000065254 -0.000299965 14 1 0.000235218 -0.000168602 0.000448823 15 1 -0.000238300 -0.000178539 0.000448634 16 1 -0.003704190 0.000060341 -0.000290446 ------------------------------------------------------------------- Cartesian Forces: Max 0.031240547 RMS 0.008831760 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 = 0.000004715 at pt 33 Maximum DWI gradient std dev = 0.003554252 at pt 71 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 2.32344 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867533 1.227695 -0.200998 2 6 0 1.378833 -0.029517 0.414337 3 6 0 1.250642 -1.197160 -0.183784 4 6 0 -1.248812 -1.198800 -0.184401 5 6 0 -1.378426 -0.031992 0.414996 6 6 0 -0.869756 1.226407 -0.200036 7 1 0 1.201377 2.113287 0.321171 8 1 0 1.603938 0.000835 1.465674 9 1 0 -1.602680 -0.002875 1.466542 10 1 0 -1.152863 1.304521 -1.241681 11 1 0 -1.204400 2.111192 0.322984 12 1 0 1.149377 1.305679 -1.242995 13 1 0 1.410999 -2.126069 0.328957 14 1 0 1.037760 -1.268935 -1.231469 15 1 0 -1.036402 -1.268972 -1.232305 16 1 0 -1.407291 -2.128567 0.327355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490183 0.000000 3 C 2.454993 1.318171 0.000000 4 C 3.219793 2.937725 2.499455 0.000000 5 C 2.647752 2.757260 2.937372 1.318150 0.000000 6 C 1.737290 2.647820 3.220253 2.454701 1.490161 7 H 1.080919 2.152156 3.349099 4.150777 3.356547 8 H 2.196650 1.075594 2.068991 3.507143 3.162198 9 H 3.224429 3.161845 3.505901 2.069076 1.075587 10 H 2.273967 3.306287 3.626899 2.719130 2.140497 11 H 2.312581 3.356199 4.150812 3.348950 2.152206 12 H 1.082255 2.140595 2.719629 3.625513 3.305766 13 H 3.438595 2.098537 1.073075 2.863208 3.489047 14 H 2.706290 2.088341 1.071501 2.515885 3.174717 15 H 3.304831 3.175066 2.516968 1.071515 2.088229 16 H 4.088823 3.489422 2.862410 1.073069 2.098604 6 7 8 9 10 6 C 0.000000 7 H 2.312532 0.000000 8 H 3.224248 2.436061 0.000000 9 H 2.196769 3.694963 3.206620 0.000000 10 H 1.082255 2.939227 4.077906 3.040739 0.000000 11 H 1.080917 2.405779 3.694064 2.436315 1.761122 12 H 2.273971 1.761122 3.040745 4.077710 2.302241 13 H 4.089104 4.244543 2.419312 3.858020 4.561715 14 H 3.305934 3.725169 3.034378 3.981720 3.379587 15 H 2.705599 4.342882 3.982825 3.034378 2.576144 16 H 3.438450 4.979810 3.859743 2.419605 3.783213 11 12 13 14 15 11 H 0.000000 12 H 2.939628 0.000000 13 H 4.979431 3.783698 0.000000 14 H 4.343831 2.577058 1.819043 0.000000 15 H 3.724602 3.377362 3.026868 2.074162 0.000000 16 H 4.244613 4.560328 2.818291 3.024429 1.819066 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): 4.5030849 3.7444978 2.3664790 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 228.8279970767 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000099 0.000130 Rot= 1.000000 -0.000007 -0.000001 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=4724569. 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) = -231.646117365 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700828. 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 5.55D-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= 2.05D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-05 8.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.025882509 -0.000001598 -0.000974565 2 6 -0.003429220 -0.000213615 0.001545475 3 6 0.027407253 -0.000085673 -0.000974886 4 6 -0.027407007 -0.000151451 -0.000957097 5 6 0.003411651 -0.000210465 0.001498911 6 6 0.025897388 0.000053532 -0.000991771 7 1 -0.001632774 -0.000230239 0.000029642 8 1 0.000698895 0.000463844 -0.000120725 9 1 -0.000702511 0.000462836 -0.000123627 10 1 0.000450823 0.000170587 0.000445925 11 1 0.001637051 -0.000228678 0.000033993 12 1 -0.000449577 0.000161923 0.000444727 13 1 0.003912942 0.000185487 -0.000317716 14 1 0.000488194 -0.000273666 0.000385529 15 1 -0.000490478 -0.000282689 0.000385243 16 1 -0.003910120 0.000179864 -0.000309058 ------------------------------------------------------------------- Cartesian Forces: Max 0.027407253 RMS 0.007792068 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 = 0.000003888 at pt 29 Maximum DWI gradient std dev = 0.003542079 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 2.61381 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848703 1.227419 -0.201576 2 6 0 1.376197 -0.029511 0.415456 3 6 0 1.272238 -1.197105 -0.184538 4 6 0 -1.270407 -1.198797 -0.185141 5 6 0 -1.375802 -0.031984 0.416078 6 6 0 -0.850913 1.226173 -0.200626 7 1 0 1.187012 2.111180 0.321642 8 1 0 1.610452 0.005406 1.464616 9 1 0 -1.609225 0.001687 1.465458 10 1 0 -1.148723 1.305878 -1.238401 11 1 0 -1.189995 2.109098 0.323497 12 1 0 1.145247 1.306953 -1.239726 13 1 0 1.449344 -2.124204 0.326211 14 1 0 1.043287 -1.271914 -1.228708 15 1 0 -1.041950 -1.272034 -1.229546 16 1 0 -1.445612 -2.126757 0.324687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496279 0.000000 3 C 2.461298 1.316843 0.000000 4 C 3.221400 2.955074 2.542646 0.000000 5 C 2.629832 2.752000 2.954719 1.316824 0.000000 6 C 1.699617 2.629889 3.221848 2.461035 1.496259 7 H 1.081316 2.151081 3.347870 4.153515 3.342168 8 H 2.202220 1.075561 2.068847 3.531452 3.165208 9 H 3.212916 3.164841 3.530214 2.068921 1.075555 10 H 2.251859 3.300564 3.638214 2.719845 2.139799 11 H 2.282400 3.341773 4.153513 3.347738 2.151123 12 H 1.082599 2.139883 2.720267 3.636800 3.300019 13 H 3.445680 2.097869 1.073193 2.918032 3.516663 14 H 2.709156 2.087503 1.071591 2.539205 3.177222 15 H 3.298265 3.177629 2.540299 1.071605 2.087405 16 H 4.097723 3.517000 2.917237 1.073188 2.097928 6 7 8 9 10 6 C 0.000000 7 H 2.282354 0.000000 8 H 3.212728 2.433100 0.000000 9 H 2.202326 3.684728 3.219679 0.000000 10 H 1.082599 2.921969 4.075607 3.037076 0.000000 11 H 1.081314 2.377008 3.683772 2.433313 1.756813 12 H 2.251868 1.756814 3.037088 4.075396 2.293970 13 H 4.098020 4.243503 2.420157 3.895144 4.578584 14 H 3.299301 3.724187 3.034340 3.989538 3.383787 15 H 2.708544 4.338270 3.990688 3.034339 2.580138 16 H 3.445542 4.989071 3.896804 2.420413 3.783434 11 12 13 14 15 11 H 0.000000 12 H 2.922406 0.000000 13 H 4.988684 3.783843 0.000000 14 H 4.339140 2.580905 1.819081 0.000000 15 H 3.723697 3.381583 3.058287 2.085237 0.000000 16 H 4.243561 4.577150 2.894958 3.055882 1.819103 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): 4.5044127 3.7293147 2.3606789 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 228.8166918361 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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000106 0.000112 Rot= 1.000000 0.000008 -0.000001 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=4724625. 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) = -231.650663978 A.U. after 11 cycles NFock= 11 Conv=0.21D-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= 4.50D-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= 1.97D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 8.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.019823692 -0.000657135 -0.000566817 2 6 -0.002974448 0.000149060 0.001225613 3 6 0.025353176 0.000193458 -0.000930084 4 6 -0.025354106 0.000132805 -0.000915357 5 6 0.002959966 0.000151803 0.001182890 6 6 0.019837184 -0.000611899 -0.000579170 7 1 -0.001309689 -0.000227904 0.000054977 8 1 0.000625602 0.000485402 -0.000134300 9 1 -0.000628506 0.000484516 -0.000136906 10 1 0.000435659 0.000102626 0.000360808 11 1 0.001313609 -0.000226867 0.000059412 12 1 -0.000434801 0.000094302 0.000359669 13 1 0.003936554 0.000320665 -0.000318036 14 1 0.000696627 -0.000348672 0.000323934 15 1 -0.000698248 -0.000356840 0.000323620 16 1 -0.003934889 0.000314680 -0.000310253 ------------------------------------------------------------------- Cartesian Forces: Max 0.025354106 RMS 0.006668014 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 = 0.000003009 at pt 28 Maximum DWI gradient std dev = 0.003929122 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 = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 2.90409 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832732 1.226598 -0.201926 2 6 0 1.373749 -0.029243 0.416485 3 6 0 1.295209 -1.196773 -0.185385 4 6 0 -1.293381 -1.198520 -0.185976 5 6 0 -1.373367 -0.031714 0.417069 6 6 0 -0.834931 1.225390 -0.200986 7 1 0 1.174415 2.108793 0.322360 8 1 0 1.617091 0.010657 1.463370 9 1 0 -1.615893 0.006928 1.464185 10 1 0 -1.144544 1.306660 -1.235409 11 1 0 -1.177357 2.106720 0.324266 12 1 0 1.141075 1.307644 -1.236746 13 1 0 1.493032 -2.120939 0.323317 14 1 0 1.051796 -1.275971 -1.226111 15 1 0 -1.050474 -1.276178 -1.226952 16 1 0 -1.489285 -2.123557 0.321873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500756 0.000000 3 C 2.467162 1.315881 0.000000 4 C 3.225183 2.973844 2.588591 0.000000 5 C 2.614073 2.747117 2.973485 1.315863 0.000000 6 C 1.667663 2.614123 3.225619 2.466930 1.500739 7 H 1.081615 2.149370 3.346515 4.157733 3.328954 8 H 2.206115 1.075535 2.068789 3.557147 3.168498 9 H 3.203012 3.168114 3.555910 2.068852 1.075530 10 H 2.232514 3.294722 3.649949 2.720182 2.138759 11 H 2.256535 3.328510 4.157691 3.346404 2.149403 12 H 1.082818 2.138826 2.720519 3.648500 3.294147 13 H 3.452228 2.097164 1.073309 2.978982 3.548224 14 H 2.712895 2.087129 1.071744 2.566658 3.182708 15 H 3.295608 3.183173 2.567761 1.071758 2.087044 16 H 4.109704 3.548530 2.978195 1.073304 2.097214 6 7 8 9 10 6 C 0.000000 7 H 2.256493 0.000000 8 H 3.202821 2.429000 0.000000 9 H 2.206206 3.675244 3.232986 0.000000 10 H 1.082819 2.906481 4.073041 3.033031 0.000000 11 H 1.081613 2.351773 3.674231 2.429167 1.753214 12 H 2.232524 1.753215 3.033050 4.072808 2.285620 13 H 4.110015 4.241715 2.420498 3.936345 4.597267 14 H 3.296578 3.724168 3.034515 4.000011 3.390278 15 H 2.712362 4.336880 4.001210 3.034514 2.584565 16 H 3.452102 5.000808 3.937950 2.420717 3.782904 11 12 13 14 15 11 H 0.000000 12 H 2.906958 0.000000 13 H 5.000407 3.783232 0.000000 14 H 4.337671 2.585179 1.819172 0.000000 15 H 3.723758 3.388085 3.096188 2.102270 0.000000 16 H 4.241762 4.595783 2.982318 3.093824 1.819193 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): 4.5082222 3.7057694 2.3521428 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 228.7486160892 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000112 0.000090 Rot= 1.000000 0.000026 -0.000001 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=4724625. 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) = -231.654596458 A.U. after 11 cycles NFock= 11 Conv=0.23D-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= 4.49D-02 5.29D-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= 1.90D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 8.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-12 2.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.013794055 -0.001063511 -0.000270559 2 6 -0.002159652 0.000267934 0.000965720 3 6 0.023183974 0.000468924 -0.000841601 4 6 -0.023185831 0.000413670 -0.000829862 5 6 0.002148320 0.000269436 0.000927287 6 6 0.013806015 -0.001028056 -0.000277287 7 1 -0.000932861 -0.000214119 0.000062754 8 1 0.000538618 0.000461229 -0.000128360 9 1 -0.000540963 0.000460411 -0.000130727 10 1 0.000340688 0.000034472 0.000268302 11 1 0.000936402 -0.000213662 0.000067355 12 1 -0.000340162 0.000026649 0.000267106 13 1 0.003776664 0.000449712 -0.000305474 14 1 0.000864332 -0.000384746 0.000262135 15 1 -0.000865433 -0.000392098 0.000261854 16 1 -0.003776056 0.000443753 -0.000298643 ------------------------------------------------------------------- Cartesian Forces: Max 0.023185831 RMS 0.005600609 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 = 0.000001954 at pt 33 Maximum DWI gradient std dev = 0.004619158 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 = 0.29016 NET REACTION COORDINATE UP TO THIS POINT = 3.19425 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820353 1.225319 -0.202091 2 6 0 1.371941 -0.028858 0.417460 3 6 0 1.319610 -1.196104 -0.186308 4 6 0 -1.317784 -1.197909 -0.186888 5 6 0 -1.371570 -0.031329 0.418004 6 6 0 -0.822539 1.224145 -0.201155 7 1 0 1.164543 2.106233 0.323162 8 1 0 1.623688 0.016213 1.462124 9 1 0 -1.622518 0.012473 1.462909 10 1 0 -1.141078 1.306710 -1.232887 11 1 0 -1.167441 2.104162 0.325130 12 1 0 1.137613 1.307595 -1.234239 13 1 0 1.541032 -2.116107 0.320415 14 1 0 1.063664 -1.280889 -1.223795 15 1 0 -1.062356 -1.281187 -1.224638 16 1 0 -1.537278 -2.118800 0.319051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503680 0.000000 3 C 2.472407 1.315195 0.000000 4 C 3.231702 2.994418 2.637395 0.000000 5 C 2.601578 2.743512 2.994052 1.315179 0.000000 6 C 1.642893 2.601624 3.232125 2.472209 1.503665 7 H 1.081835 2.147212 3.345002 4.164067 3.318137 8 H 2.208369 1.075514 2.068697 3.584075 3.172383 9 H 3.195440 3.171980 3.582834 2.068748 1.075509 10 H 2.217290 3.289780 3.662566 2.720010 2.137502 11 H 2.236437 3.317644 4.163983 3.344913 2.147235 12 H 1.082938 2.137551 2.720256 3.661075 3.289168 13 H 3.457964 2.096334 1.073406 3.045205 3.583165 14 H 2.717381 2.087183 1.071949 2.598723 3.191751 15 H 3.297388 3.192274 2.599833 1.071963 2.087111 16 H 4.124699 3.583448 3.044432 1.073402 2.096374 6 7 8 9 10 6 C 0.000000 7 H 2.236399 0.000000 8 H 3.195250 2.424093 0.000000 9 H 2.208444 3.667500 3.246208 0.000000 10 H 1.082938 2.894203 4.070920 3.028886 0.000000 11 H 1.081833 2.331985 3.666426 2.424211 1.750441 12 H 2.217301 1.750442 3.028912 4.070660 2.278692 13 H 4.125020 4.239092 2.420149 3.980477 4.617590 14 H 3.298296 3.725030 3.034841 4.013320 3.399506 15 H 2.716932 4.339283 4.014570 3.034839 2.589107 16 H 3.457853 5.015053 3.982035 2.420331 3.781481 11 12 13 14 15 11 H 0.000000 12 H 2.894724 0.000000 13 H 5.014630 3.781723 0.000000 14 H 4.339997 2.589561 1.819355 0.000000 15 H 3.724703 3.397314 3.140368 2.126021 0.000000 16 H 4.239130 4.616052 3.078312 3.138052 1.819374 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): 4.5144033 3.6723641 2.3402309 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 228.5927882475 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000116 0.000063 Rot= 1.000000 0.000046 -0.000001 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=4724597. 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) = -231.657963217 A.U. after 10 cycles NFock= 10 Conv=0.98D-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=4700866. 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 5.22D-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= 1.89D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.008668789 -0.001242729 -0.000094006 2 6 -0.001089052 0.000218042 0.000784729 3 6 0.020966320 0.000690134 -0.000728350 4 6 -0.020968791 0.000640484 -0.000719541 5 6 0.001080667 0.000217629 0.000751013 6 6 0.008679172 -0.001215785 -0.000095385 7 1 -0.000586929 -0.000187222 0.000052422 8 1 0.000449470 0.000401426 -0.000102321 9 1 -0.000451396 0.000400610 -0.000104485 10 1 0.000220120 -0.000025486 0.000181100 11 1 0.000590092 -0.000187257 0.000057148 12 1 -0.000219892 -0.000032690 0.000179798 13 1 0.003456807 0.000544498 -0.000282776 14 1 0.000990897 -0.000377021 0.000198932 15 1 -0.000991615 -0.000383578 0.000198732 16 1 -0.003457081 0.000538945 -0.000277010 ------------------------------------------------------------------- Cartesian Forces: Max 0.020968791 RMS 0.004714817 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 = 0.000000879 at pt 26 Maximum DWI gradient std dev = 0.005423630 at pt 36 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 = 0.29008 NET REACTION COORDINATE UP TO THIS POINT = 3.48433 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811668 1.223701 -0.202136 2 6 0 1.371258 -0.028489 0.418429 3 6 0 1.345137 -1.195084 -0.187278 4 6 0 -1.343314 -1.196949 -0.187848 5 6 0 -1.370896 -0.030962 0.418933 6 6 0 -0.813841 1.222558 -0.201199 7 1 0 1.157690 2.103689 0.323804 8 1 0 1.630041 0.021620 1.461128 9 1 0 -1.628898 0.017866 1.461882 10 1 0 -1.138692 1.305949 -1.230953 11 1 0 -1.160543 2.101615 0.325845 12 1 0 1.135228 1.306728 -1.232325 13 1 0 1.591276 -2.109850 0.317643 14 1 0 1.079053 -1.286191 -1.221928 15 1 0 -1.077754 -1.286582 -1.222775 16 1 0 -1.587525 -2.112623 0.316355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505397 0.000000 3 C 2.476960 1.314727 0.000000 4 C 3.240941 3.016914 2.688452 0.000000 5 C 2.592969 2.742155 3.016539 1.314713 0.000000 6 C 1.625510 2.593013 3.241354 2.476799 1.505385 7 H 1.082000 2.144936 3.343388 4.172652 3.310518 8 H 2.209340 1.075501 2.068522 3.611769 3.177194 9 H 3.190510 3.176772 3.610522 2.068561 1.075496 10 H 2.206611 3.286492 3.676116 2.719271 2.136205 11 H 2.222411 3.309974 4.172523 3.343323 2.144948 12 H 1.082993 2.136236 2.719421 3.674575 3.285837 13 H 3.462733 2.095383 1.073465 3.114600 3.620290 14 H 2.722320 2.087574 1.072195 2.635365 3.204727 15 H 3.303504 3.205309 2.636480 1.072208 2.087514 16 H 4.141982 3.620557 3.113846 1.073461 2.095415 6 7 8 9 10 6 C 0.000000 7 H 2.222376 0.000000 8 H 3.190321 2.419015 0.000000 9 H 2.209397 3.662097 3.258942 0.000000 10 H 1.082994 2.885659 4.069728 3.025032 0.000000 11 H 1.081998 2.318235 3.660958 2.419080 1.748480 12 H 2.206621 1.748482 3.025068 4.069436 2.273920 13 H 4.142310 4.235794 2.419137 4.025666 4.638810 14 H 3.304354 3.726493 3.035251 4.029442 3.411401 15 H 2.721957 4.345463 4.030742 3.035248 2.593259 16 H 3.462641 5.031257 4.027187 2.419283 3.779186 11 12 13 14 15 11 H 0.000000 12 H 2.886226 0.000000 13 H 5.030807 3.779337 0.000000 14 H 4.346104 2.593548 1.819634 0.000000 15 H 3.726252 3.409199 3.189730 2.156807 0.000000 16 H 4.235825 4.637215 3.178803 3.187467 1.819652 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): 4.5225467 3.6293660 2.3249038 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 228.3344143549 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000120 0.000030 Rot= 1.000000 0.000063 -0.000001 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=4724489. 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) = -231.660858223 A.U. after 10 cycles NFock= 10 Conv=0.92D-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=4700738. 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= 4.46D-02 5.13D-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= 1.90D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 2.12D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.005021526 -0.001276358 -0.000015599 2 6 0.000023783 0.000100961 0.000672969 3 6 0.018781020 0.000844538 -0.000612778 4 6 -0.018783805 0.000800551 -0.000606787 5 6 -0.000029715 0.000098370 0.000644194 6 6 0.005030460 -0.001255911 -0.000012711 7 1 -0.000332787 -0.000153279 0.000028602 8 1 0.000368206 0.000325530 -0.000063454 9 1 -0.000369844 0.000324665 -0.000065425 10 1 0.000121855 -0.000070714 0.000111558 11 1 0.000335588 -0.000153627 0.000033338 12 1 -0.000121885 -0.000077241 0.000110168 13 1 0.003036777 0.000581883 -0.000250747 14 1 0.001072178 -0.000330304 0.000136459 15 1 -0.001072625 -0.000336072 0.000136351 16 1 -0.003037678 0.000577009 -0.000246138 ------------------------------------------------------------------- Cartesian Forces: Max 0.018783805 RMS 0.004043788 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 = 0.000000169 at pt 21 Maximum DWI gradient std dev = 0.006129160 at pt 36 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 = 0.29015 NET REACTION COORDINATE UP TO THIS POINT = 3.77447 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805998 1.221830 -0.202129 2 6 0 1.371993 -0.028208 0.419435 3 6 0 1.371344 -1.193730 -0.188264 4 6 0 -1.369525 -1.195656 -0.188827 5 6 0 -1.371639 -0.030687 0.419901 6 6 0 -0.808159 1.220714 -0.201185 7 1 0 1.153339 2.101319 0.324051 8 1 0 1.635997 0.026543 1.460590 9 1 0 -1.634881 0.022774 1.461312 10 1 0 -1.137247 1.304410 -1.229597 11 1 0 -1.156146 2.099238 0.326174 12 1 0 1.133780 1.305080 -1.230994 13 1 0 1.641514 -2.102583 0.315085 14 1 0 1.097798 -1.291273 -1.220659 15 1 0 -1.096506 -1.291758 -1.221509 16 1 0 -1.637776 -2.105437 0.313866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506416 0.000000 3 C 2.480875 1.314435 0.000000 4 C 3.252278 3.041191 2.740870 0.000000 5 C 2.588015 2.743634 3.040804 1.314422 0.000000 6 C 1.614157 2.588057 3.252681 2.480751 1.506406 7 H 1.082133 2.142847 3.341757 4.183053 3.306078 8 H 2.209581 1.075500 2.068291 3.639713 3.183110 9 H 3.187893 3.182672 3.638457 2.068319 1.075496 10 H 2.199707 3.285037 3.690272 2.717993 2.135009 11 H 2.213359 3.305482 4.182880 3.341718 2.142848 12 H 1.083021 2.135022 2.718046 3.688676 3.284334 13 H 3.466601 2.094412 1.073483 3.184776 3.658256 14 H 2.727313 2.088163 1.072465 2.676099 3.221589 15 H 3.313122 3.222227 2.677216 1.072478 2.088115 16 H 4.160407 3.658516 3.184045 1.073480 2.094436 6 7 8 9 10 6 C 0.000000 7 H 2.213327 0.000000 8 H 3.187701 2.414410 0.000000 9 H 2.209621 3.658946 3.270880 0.000000 10 H 1.083021 2.880221 4.069513 3.021791 0.000000 11 H 1.082131 2.309487 3.657735 2.414420 1.747150 12 H 2.199716 1.747152 3.021838 4.069190 2.271028 13 H 4.160737 4.232161 2.417725 4.070103 4.659952 14 H 3.313922 3.728122 3.035687 4.048114 3.425358 15 H 2.727035 4.354713 4.049463 3.035683 2.596500 16 H 3.466528 5.048487 4.071598 2.417834 3.776223 11 12 13 14 15 11 H 0.000000 12 H 2.880837 0.000000 13 H 5.048002 3.776284 0.000000 14 H 4.355287 2.596623 1.819990 0.000000 15 H 3.727966 3.423132 3.242732 2.194305 0.000000 16 H 4.232187 4.658298 3.279292 3.240524 1.820006 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): 4.5322194 3.5787802 2.3067853 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 227.9836739899 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000126 -0.000007 Rot= 1.000000 0.000074 -0.000001 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=4724472. 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) = -231.663373622 A.U. after 10 cycles NFock= 10 Conv=0.85D-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=4700713. 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= 4.44D-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= 1.88D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-05 7.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.22D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.002806495 -0.001260509 0.000004610 2 6 0.000956108 -0.000002942 0.000604207 3 6 0.016699757 0.000950715 -0.000511974 4 6 -0.016702624 0.000912294 -0.000508620 5 6 -0.000960240 -0.000007502 0.000580288 6 6 0.002814230 -0.001244601 0.000010526 7 1 -0.000180036 -0.000121224 0.000000096 8 1 0.000298375 0.000252974 -0.000023496 9 1 -0.000299836 0.000252040 -0.000025262 10 1 0.000064362 -0.000100577 0.000063827 11 1 0.000182505 -0.000121712 0.000004725 12 1 -0.000064604 -0.000106434 0.000062386 13 1 0.002591870 0.000563008 -0.000212332 14 1 0.001107184 -0.000259731 0.000079978 15 1 -0.001107432 -0.000264708 0.000079932 16 1 -0.002593123 0.000558910 -0.000208891 ------------------------------------------------------------------- Cartesian Forces: Max 0.016702624 RMS 0.003531974 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 = 0.000000312 at pt 71 Maximum DWI gradient std dev = 0.006504640 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 = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 4.06476 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802364 1.219716 -0.202118 2 6 0 1.374151 -0.028019 0.420508 3 6 0 1.397887 -1.192056 -0.189247 4 6 0 -1.396073 -1.194042 -0.189806 5 6 0 -1.373804 -0.030507 0.420937 6 6 0 -0.804513 1.218623 -0.201162 7 1 0 1.150613 2.099166 0.323769 8 1 0 1.641448 0.030875 1.460611 9 1 0 -1.640360 0.027085 1.461299 10 1 0 -1.136347 1.302171 -1.228724 11 1 0 -1.153374 2.097074 0.325984 12 1 0 1.132873 1.302730 -1.230149 13 1 0 1.690241 -2.094756 0.312760 14 1 0 1.119546 -1.295628 -1.220065 15 1 0 -1.118257 -1.296205 -1.220918 16 1 0 -1.686524 -2.097688 0.311597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507131 0.000000 3 C 2.484241 1.314285 0.000000 4 C 3.264889 3.066959 2.793961 0.000000 5 C 2.585915 2.747956 3.066560 1.314274 0.000000 6 C 1.606877 2.585956 3.265284 2.484155 1.507124 7 H 1.082251 2.141085 3.340131 4.194590 3.304183 8 H 2.209541 1.075514 2.068070 3.667538 3.190052 9 H 3.186883 3.189603 3.666272 2.068085 1.075511 10 H 2.195294 3.285114 3.704595 2.716226 2.133962 11 H 2.207614 3.303534 4.194374 3.340118 2.141076 12 H 1.083040 2.133958 2.716186 3.702938 3.284362 13 H 3.469747 2.093543 1.073475 3.254104 3.696105 14 H 2.731991 2.088812 1.072747 2.720312 3.241946 15 H 3.325146 3.242634 2.721428 1.072759 2.088776 16 H 4.178951 3.696367 3.253399 1.073473 2.093559 6 7 8 9 10 6 C 0.000000 7 H 2.207584 0.000000 8 H 3.186685 2.410634 0.000000 9 H 2.209566 3.657462 3.281811 0.000000 10 H 1.083041 2.876738 4.069995 3.019287 0.000000 11 H 1.082249 2.303989 3.656171 2.410591 1.746218 12 H 2.195302 1.746220 3.019346 4.069642 2.269221 13 H 4.179281 4.228510 2.416246 4.112694 4.680265 14 H 3.325903 3.729480 3.036118 4.068952 3.440595 15 H 2.731794 4.366048 4.070345 3.036112 2.598451 16 H 3.469696 5.065874 4.114172 2.416322 3.772841 11 12 13 14 15 11 H 0.000000 12 H 2.877405 0.000000 13 H 5.065349 3.772816 0.000000 14 H 4.366562 2.598412 1.820398 0.000000 15 H 3.729408 3.438333 3.298108 2.237804 0.000000 16 H 4.228533 4.678549 3.376766 3.295955 1.820413 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): 4.5432533 3.5231676 2.2867829 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 227.5663691035 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000135 -0.000044 Rot= 1.000000 0.000079 -0.000001 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=4724401. 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) = -231.665575810 A.U. after 10 cycles NFock= 10 Conv=0.78D-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=4700616. 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 4.97D-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 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 2.38D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.001591574 -0.001247782 -0.000000907 2 6 0.001587470 -0.000067427 0.000556770 3 6 0.014767317 0.001030046 -0.000430721 4 6 -0.014770092 0.000996958 -0.000429792 5 6 -0.001590412 -0.000073452 0.000537342 6 6 0.001598348 -0.001234966 0.000007114 7 1 -0.000101277 -0.000096426 -0.000025540 8 1 0.000237015 0.000193023 0.000009432 9 1 -0.000238371 0.000192027 0.000007885 10 1 0.000039278 -0.000118950 0.000033740 11 1 0.000103457 -0.000096935 -0.000021078 12 1 -0.000039689 -0.000124197 0.000032273 13 1 0.002178012 0.000510555 -0.000173310 14 1 0.001102309 -0.000182733 0.000033894 15 1 -0.001102396 -0.000186925 0.000033854 16 1 -0.002179395 0.000507184 -0.000170955 ------------------------------------------------------------------- Cartesian Forces: Max 0.014770092 RMS 0.003113536 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 = 0.000000458 at pt 69 Maximum DWI gradient std dev = 0.006488117 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 = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 4.35514 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799965 1.217322 -0.202130 2 6 0 1.377513 -0.027897 0.421665 3 6 0 1.424565 -1.190054 -0.190223 4 6 0 -1.422757 -1.192098 -0.190783 5 6 0 -1.377171 -0.030397 0.422061 6 6 0 -0.802102 1.216252 -0.201157 7 1 0 1.148769 2.097184 0.322925 8 1 0 1.646258 0.034633 1.461209 9 1 0 -1.645200 0.030820 1.461865 10 1 0 -1.135643 1.299290 -1.228227 11 1 0 -1.151483 2.095080 0.325240 12 1 0 1.132158 1.299735 -1.229686 13 1 0 1.736814 -2.086679 0.310651 14 1 0 1.143917 -1.298941 -1.220159 15 1 0 -1.142628 -1.299604 -1.221016 16 1 0 -1.733124 -2.089687 0.309530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507731 0.000000 3 C 2.487112 1.314242 0.000000 4 C 3.278098 3.093860 2.847323 0.000000 5 C 2.585795 2.754686 3.093448 1.314231 0.000000 6 C 1.602067 2.585834 3.278487 2.487061 1.507726 7 H 1.082361 2.139636 3.338461 4.206664 3.304059 8 H 2.209448 1.075540 2.067906 3.694969 3.197683 9 H 3.186769 3.197227 3.693696 2.067910 1.075537 10 H 2.192298 3.286263 3.718730 2.713989 2.133038 11 H 2.203798 3.303354 4.206404 3.338474 2.139617 12 H 1.083059 2.133018 2.713859 3.717007 3.285461 13 H 3.472327 2.092846 1.073458 3.321837 3.733311 14 H 2.736104 2.089428 1.073027 2.767462 3.265268 15 H 3.338669 3.266000 2.768577 1.073038 2.089401 16 H 4.196980 3.733580 3.321159 1.073456 2.092855 6 7 8 9 10 6 C 0.000000 7 H 2.203770 0.000000 8 H 3.186558 2.407759 0.000000 9 H 2.209458 3.656953 3.291460 0.000000 10 H 1.083059 2.874239 4.070798 3.017492 0.000000 11 H 1.082358 2.300254 3.655574 2.407663 1.745506 12 H 2.192305 1.745509 3.017565 4.070419 2.267802 13 H 4.197308 4.225004 2.414943 4.152965 4.699356 14 H 3.339394 3.730254 3.036528 4.091539 3.456481 15 H 2.735983 4.378633 4.092970 3.036520 2.598914 16 H 3.472296 5.082852 4.154434 2.414986 3.769197 11 12 13 14 15 11 H 0.000000 12 H 2.874959 0.000000 13 H 5.082281 3.769091 0.000000 14 H 4.379098 2.598720 1.820835 0.000000 15 H 3.730264 3.454170 3.355098 2.286545 0.000000 16 H 4.225024 4.697575 3.469940 3.352997 1.820848 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): 4.5557223 3.4647307 2.2657354 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 227.1099849716 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= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000145 -0.000078 Rot= 1.000000 0.000079 -0.000001 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=4724356. 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) = -231.667509968 A.U. after 10 cycles NFock= 10 Conv=0.71D-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=4700553. 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= 4.39D-02 4.89D-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= 1.78D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 7.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 2.50D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000945974 -0.001241352 -0.000017529 2 6 0.001911191 -0.000103515 0.000521055 3 6 0.013006419 0.001090954 -0.000366268 4 6 -0.013008952 0.001062864 -0.000367559 5 6 -0.001913390 -0.000110429 0.000505576 6 6 0.000951908 -0.001230647 -0.000007930 7 1 -0.000063709 -0.000079360 -0.000045133 8 1 0.000179190 0.000145347 0.000033640 9 1 -0.000180468 0.000144304 0.000032319 10 1 0.000030877 -0.000130081 0.000015112 11 1 0.000065650 -0.000079835 -0.000040834 12 1 -0.000031435 -0.000134808 0.000013621 13 1 0.001820025 0.000447719 -0.000138137 14 1 0.001068925 -0.000111341 -0.000000556 15 1 -0.001068875 -0.000114774 -0.000000649 16 1 -0.001821383 0.000444955 -0.000136728 ------------------------------------------------------------------- Cartesian Forces: Max 0.013008952 RMS 0.002750974 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 = 0.000000505 at pt 69 Maximum DWI gradient std dev = 0.006252221 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 4.64559 # 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 0.798296 1.214619 -0.202190 2 6 0 1.381752 -0.027827 0.422926 3 6 0 1.451274 -1.187709 -0.191195 4 6 0 -1.449471 -1.189808 -0.191760 5 6 0 -1.381414 -0.030343 0.423292 6 6 0 -0.800421 1.213571 -0.201194 7 1 0 1.147361 2.095297 0.321536 8 1 0 1.650191 0.037844 1.462390 9 1 0 -1.649165 0.034003 1.463014 10 1 0 -1.134951 1.295786 -1.228029 11 1 0 -1.150026 2.093180 0.323961 12 1 0 1.131449 1.296113 -1.229528 13 1 0 1.781132 -2.078511 0.308740 14 1 0 1.170610 -1.301059 -1.220925 15 1 0 -1.169319 -1.301801 -1.221787 16 1 0 -1.777472 -2.081591 0.307646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508264 0.000000 3 C 2.489513 1.314269 0.000000 4 C 3.291479 3.121516 2.900745 0.000000 5 C 2.586947 2.763168 3.121092 1.314260 0.000000 6 C 1.598718 2.586982 3.291865 2.489495 1.508262 7 H 1.082464 2.138427 3.336672 4.218877 3.305057 8 H 2.209377 1.075573 2.067823 3.721726 3.205465 9 H 3.186977 3.205006 3.720444 2.067817 1.075571 10 H 2.190064 3.288069 3.732470 2.711265 2.132187 11 H 2.201060 3.304295 4.218575 3.336712 2.138400 12 H 1.083078 2.132153 2.711051 3.730673 3.287215 13 H 3.474438 2.092331 1.073439 3.387785 3.769591 14 H 2.739539 2.089963 1.073296 2.817158 3.291048 15 H 3.353126 3.291816 2.818269 1.073305 2.089946 16 H 4.214204 3.769872 3.387132 1.073437 2.092333 6 7 8 9 10 6 C 0.000000 7 H 2.201033 0.000000 8 H 3.186745 2.405721 0.000000 9 H 2.209374 3.656838 3.299358 0.000000 10 H 1.083079 2.872162 4.071583 3.016326 0.000000 11 H 1.082462 2.297390 3.655358 2.405575 1.744918 12 H 2.190071 1.744921 3.016415 4.071182 2.266400 13 H 4.214529 4.221671 2.413921 4.190704 4.717105 14 H 3.353830 3.730276 3.036912 4.115464 3.472645 15 H 2.739487 4.391939 4.116927 3.036903 2.597822 16 H 3.474426 5.099141 4.192173 2.413934 3.765344 11 12 13 14 15 11 H 0.000000 12 H 2.872939 0.000000 13 H 5.098522 3.765163 0.000000 14 H 4.392366 2.597482 1.821276 0.000000 15 H 3.730363 3.470267 3.413349 2.339929 0.000000 16 H 4.221690 4.715254 3.558605 3.411296 1.821287 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): 4.5697449 3.4050853 2.2442818 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 226.6363403287 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= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000154 -0.000108 Rot= 1.000000 0.000076 -0.000001 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=4724227. 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) = -231.669210062 A.U. after 10 cycles NFock= 10 Conv=0.54D-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=4700376. 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= 4.37D-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= 1.71D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-05 7.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 2.58D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000592884 -0.001225342 -0.000041251 2 6 0.001983695 -0.000130269 0.000493660 3 6 0.011425628 0.001133532 -0.000313834 4 6 -0.011427783 0.001110028 -0.000317155 5 6 -0.001985420 -0.000137560 0.000481511 6 6 0.000597980 -0.001216047 -0.000030323 7 1 -0.000045098 -0.000067992 -0.000058754 8 1 0.000121285 0.000106068 0.000050724 9 1 -0.000122478 0.000104991 0.000049629 10 1 0.000028176 -0.000136481 0.000003307 11 1 0.000046855 -0.000068406 -0.000054573 12 1 -0.000028881 -0.000140801 0.000001782 13 1 0.001520543 0.000387328 -0.000108103 14 1 0.001019097 -0.000050684 -0.000024471 15 1 -0.001018936 -0.000053406 -0.000024665 16 1 -0.001521777 0.000385040 -0.000107483 ------------------------------------------------------------------- Cartesian Forces: Max 0.011427783 RMS 0.002428501 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 = 0.000000510 at pt 69 Maximum DWI gradient std dev = 0.006002549 at pt 71 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 4.93607 # 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 0.797076 1.211607 -0.202324 2 6 0 1.386511 -0.027816 0.424311 3 6 0 1.477963 -1.185006 -0.192165 4 6 0 -1.476164 -1.187158 -0.192741 5 6 0 -1.386178 -0.030350 0.424651 6 6 0 -0.799189 1.210581 -0.201300 7 1 0 1.146178 2.093442 0.319634 8 1 0 1.652901 0.040484 1.464171 9 1 0 -1.651909 0.036610 1.464764 10 1 0 -1.134213 1.291667 -1.228084 11 1 0 -1.148792 2.091311 0.322181 12 1 0 1.130688 1.291870 -1.229631 13 1 0 1.823307 -2.070316 0.307031 14 1 0 1.199456 -1.301922 -1.222343 15 1 0 -1.198159 -1.302734 -1.223214 16 1 0 -1.819678 -2.073466 0.305946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508733 0.000000 3 C 2.491478 1.314342 0.000000 4 C 3.304812 3.149562 2.954127 0.000000 5 C 2.588852 2.772691 3.149126 1.314334 0.000000 6 C 1.596266 2.588881 3.305199 2.491490 1.508735 7 H 1.082564 2.137394 3.334702 4.231021 3.306713 8 H 2.209338 1.075610 2.067820 3.747467 3.212728 9 H 3.187057 3.212272 3.746179 2.067805 1.075608 10 H 2.188257 3.290212 3.745730 2.708032 2.131373 11 H 2.198951 3.305888 4.230679 3.334768 2.137358 12 H 1.083097 2.131325 2.707739 3.743849 3.289306 13 H 3.476149 2.091973 1.073421 3.451992 3.804745 14 H 2.742294 2.090409 1.073546 2.869180 3.318883 15 H 3.368247 3.319680 2.870287 1.073555 2.090399 16 H 4.230537 3.805042 3.451363 1.073420 2.091969 6 7 8 9 10 6 C 0.000000 7 H 2.198924 0.000000 8 H 3.186796 2.404448 0.000000 9 H 2.209323 3.656661 3.304812 0.000000 10 H 1.083098 2.870271 4.072064 3.015727 0.000000 11 H 1.082561 2.294973 3.655068 2.404251 1.744410 12 H 2.188264 1.744414 3.015833 4.071645 2.264902 13 H 4.230860 4.218476 2.413191 4.225708 4.733543 14 H 3.368944 3.729481 3.037273 4.140349 3.488946 15 H 2.742306 4.405713 4.141838 3.037262 2.595194 16 H 3.476156 5.114646 4.227183 2.413177 3.761280 11 12 13 14 15 11 H 0.000000 12 H 2.871107 0.000000 13 H 5.113975 3.761030 0.000000 14 H 4.406116 2.594714 1.821704 0.000000 15 H 3.729641 3.486480 3.472764 2.397615 0.000000 16 H 4.218497 4.731611 3.642987 3.470751 1.821714 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): 4.5853553 3.3453609 2.2228704 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 226.1604902535 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= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000159 -0.000134 Rot= 1.000000 0.000072 -0.000001 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=4724227. 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) = -231.670704387 A.U. after 10 cycles NFock= 10 Conv=0.54D-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=4700376. 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= 4.34D-02 4.77D-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= 1.63D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 7.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 2.62D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000388118 -0.001188472 -0.000070604 2 6 0.001877799 -0.000160344 0.000471677 3 6 0.010023253 0.001157905 -0.000268932 4 6 -0.010024920 0.001138534 -0.000274120 5 6 -0.001879182 -0.000167623 0.000462228 6 6 0.000392306 -0.001180029 -0.000058438 7 1 -0.000034194 -0.000060103 -0.000067543 8 1 0.000061849 0.000071704 0.000062387 9 1 -0.000062931 0.000070598 0.000061504 10 1 0.000026215 -0.000139211 -0.000004448 11 1 0.000035816 -0.000060446 -0.000063410 12 1 -0.000027085 -0.000143243 -0.000006022 13 1 0.001272338 0.000333539 -0.000082407 14 1 0.000962777 -0.000001171 -0.000039555 15 1 -0.000962539 -0.000003250 -0.000039887 16 1 -0.001273385 0.000331612 -0.000082429 ------------------------------------------------------------------- Cartesian Forces: Max 0.010024920 RMS 0.002140051 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 = 0.000000493 at pt 68 Maximum DWI gradient std dev = 0.005871141 at pt 71 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 5.22655 # 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 0.796146 1.208317 -0.202567 2 6 0 1.391444 -0.027895 0.425841 3 6 0 1.504611 -1.181938 -0.193134 4 6 0 -1.502816 -1.184139 -0.193727 5 6 0 -1.391115 -0.030449 0.426157 6 6 0 -0.798249 1.207315 -0.201506 7 1 0 1.145144 2.091576 0.317249 8 1 0 1.653943 0.042470 1.466594 9 1 0 -1.652985 0.038556 1.467157 10 1 0 -1.133443 1.286944 -1.228368 11 1 0 -1.147704 2.089431 0.319934 12 1 0 1.129887 1.287015 -1.229973 13 1 0 1.863478 -2.062121 0.305554 14 1 0 1.230419 -1.301504 -1.224404 15 1 0 -1.229114 -1.302374 -1.225289 16 1 0 -1.859878 -2.065339 0.304460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509137 0.000000 3 C 2.493057 1.314441 0.000000 4 C 3.318004 3.177657 3.007427 0.000000 5 C 2.591128 2.782560 3.177212 1.314433 0.000000 6 C 1.594397 2.591151 3.318398 2.493096 1.509142 7 H 1.082660 2.136495 3.332507 4.243005 3.308694 8 H 2.209324 1.075650 2.067890 3.771785 3.218727 9 H 3.186622 3.218276 3.770488 2.067867 1.075648 10 H 2.186725 3.292456 3.758513 2.704287 2.130580 11 H 2.197254 3.307802 4.242625 3.332599 2.136452 12 H 1.083115 2.130520 2.703920 3.756532 3.291493 13 H 3.477521 2.091737 1.073405 3.514550 3.838569 14 H 2.744439 2.090770 1.073776 2.923464 3.348488 15 H 3.383964 3.349306 2.924568 1.073784 2.090768 16 H 4.245982 3.838881 3.513941 1.073404 2.091728 6 7 8 9 10 6 C 0.000000 7 H 2.197226 0.000000 8 H 3.186325 2.403894 0.000000 9 H 2.209300 3.656050 3.306930 0.000000 10 H 1.083117 2.868506 4.071985 3.015668 0.000000 11 H 1.082657 2.292851 3.654327 2.403647 1.743969 12 H 2.186734 1.743974 3.015791 4.071552 2.263331 13 H 4.246306 4.215369 2.412721 4.257661 4.748757 14 H 3.384669 3.727862 3.037615 4.165847 3.505413 15 H 2.744506 4.419889 4.167356 3.037602 2.591087 16 H 3.477545 5.129352 4.259149 2.412684 3.757003 11 12 13 14 15 11 H 0.000000 12 H 2.869408 0.000000 13 H 5.128627 3.756689 0.000000 14 H 4.420281 2.590476 1.822107 0.000000 15 H 3.728094 3.502834 3.533386 2.459533 0.000000 16 H 4.215394 4.746730 3.723357 3.531402 1.822116 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): 4.6024886 3.2863640 2.2018168 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 225.6924643402 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= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000159 -0.000153 Rot= 1.000000 0.000066 -0.000001 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=4724103. 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) = -231.672018014 A.U. after 10 cycles NFock= 10 Conv=0.43D-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=4700217. 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= 4.31D-02 4.71D-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= 1.54D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 7.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 2.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000262659 -0.001129633 -0.000103754 2 6 0.001659192 -0.000198488 0.000451862 3 6 0.008790527 0.001167158 -0.000228248 4 6 -0.008791636 0.001151450 -0.000235172 5 6 -0.001660274 -0.000205504 0.000444531 6 6 0.000265862 -0.001121577 -0.000090352 7 1 -0.000026342 -0.000054212 -0.000072610 8 1 0.000001244 0.000040107 0.000069199 9 1 -0.000002182 0.000038972 0.000068508 10 1 0.000023516 -0.000138784 -0.000009668 11 1 0.000027874 -0.000054480 -0.000068443 12 1 -0.000024573 -0.000142650 -0.000011306 13 1 0.001066268 0.000286443 -0.000059774 14 1 0.000906782 0.000038960 -0.000046987 15 1 -0.000906506 0.000037453 -0.000047477 16 1 -0.001067093 0.000284783 -0.000060309 ------------------------------------------------------------------- Cartesian Forces: Max 0.008791636 RMS 0.001883124 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 = 0.000000464 at pt 68 Maximum DWI gradient std dev = 0.005949547 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 5.51704 # 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 0.795415 1.204795 -0.202951 2 6 0 1.396225 -0.028103 0.427528 3 6 0 1.531202 -1.178502 -0.194093 4 6 0 -1.529410 -1.180747 -0.194711 5 6 0 -1.395900 -0.030680 0.427824 6 6 0 -0.797510 1.203819 -0.201845 7 1 0 1.144247 2.089672 0.314415 8 1 0 1.652812 0.043672 1.469703 9 1 0 -1.651885 0.039713 1.470239 10 1 0 -1.132685 1.281647 -1.228868 11 1 0 -1.146747 2.087514 0.317259 12 1 0 1.129084 1.281571 -1.230542 13 1 0 1.901720 -2.053953 0.304370 14 1 0 1.263564 -1.299772 -1.227102 15 1 0 -1.262250 -1.300688 -1.228006 16 1 0 -1.898145 -2.057236 0.303248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509475 0.000000 3 C 2.494306 1.314552 0.000000 4 C 3.331020 3.205481 3.060613 0.000000 5 C 2.593480 2.792126 3.205028 1.314545 0.000000 6 C 1.592926 2.593495 3.331428 2.494371 1.509484 7 H 1.082755 2.135711 3.330056 4.254796 3.310755 8 H 2.209323 1.075693 2.068021 3.794207 3.222682 9 H 3.185320 3.222239 3.792900 2.067990 1.075692 10 H 2.185402 3.294614 3.770860 2.700048 2.129815 11 H 2.195860 3.309789 4.254380 3.330176 2.135661 12 H 1.083131 2.129744 2.699608 3.768760 3.293589 13 H 3.478609 2.091592 1.073388 3.575502 3.870810 14 H 2.746071 2.091062 1.073986 2.980050 3.379663 15 H 3.400320 3.380497 2.981155 1.073992 2.091066 16 H 4.260558 3.871137 3.574905 1.073388 2.091578 6 7 8 9 10 6 C 0.000000 7 H 2.195832 0.000000 8 H 3.184979 2.404048 0.000000 9 H 2.209290 3.654670 3.304699 0.000000 10 H 1.083133 2.866888 4.071101 3.016148 0.000000 11 H 1.082751 2.290996 3.652799 2.403751 1.743596 12 H 2.185413 1.743603 3.016291 4.070654 2.261770 13 H 4.260889 4.212302 2.412464 4.286116 4.762841 14 H 3.401051 3.725432 3.037945 4.191624 3.522178 15 H 2.746188 4.434505 4.193152 3.037930 2.585583 16 H 3.478649 5.143259 4.287625 2.412407 3.752526 11 12 13 14 15 11 H 0.000000 12 H 2.867863 0.000000 13 H 5.142476 3.752152 0.000000 14 H 4.434901 2.584846 1.822482 0.000000 15 H 3.725734 3.519453 3.595315 2.525815 0.000000 16 H 4.212333 4.760700 3.799866 3.593345 1.822489 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): 4.6210206 3.2287071 2.1813594 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 225.2393676782 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= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000154 -0.000167 Rot= 1.000000 0.000058 -0.000001 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=4723973. 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) = -231.673173987 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4700038. 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= 4.28D-02 4.66D-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= 1.46D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 7.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 2.57D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000183078 -0.001054223 -0.000138452 2 6 0.001379733 -0.000244604 0.000431738 3 6 0.007715096 0.001166120 -0.000189848 4 6 -0.007715629 0.001153616 -0.000198419 5 6 -0.001380506 -0.000251240 0.000426016 6 6 0.000185249 -0.001046174 -0.000123759 7 1 -0.000019902 -0.000049521 -0.000074839 8 1 -0.000058981 0.000010219 0.000070610 9 1 0.000058217 0.000009041 0.000070083 10 1 0.000019970 -0.000135722 -0.000013171 11 1 0.000021386 -0.000049711 -0.000070554 12 1 -0.000021242 -0.000139536 -0.000014889 13 1 0.000894583 0.000245093 -0.000039432 14 1 0.000854938 0.000072014 -0.000047025 15 1 -0.000854666 0.000071008 -0.000047681 16 1 -0.000895168 0.000243620 -0.000040377 ------------------------------------------------------------------- Cartesian Forces: Max 0.007715629 RMS 0.001656433 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 = 0.000000427 at pt 69 Maximum DWI gradient std dev = 0.006361539 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 5.80752 # 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 0.794823 1.201096 -0.203510 2 6 0 1.400560 -0.028491 0.429376 3 6 0 1.557710 -1.174694 -0.195025 4 6 0 -1.555917 -1.176979 -0.195678 5 6 0 -1.400238 -0.031091 0.429654 6 6 0 -0.796912 1.200150 -0.202348 7 1 0 1.143496 2.087712 0.311171 8 1 0 1.648996 0.043934 1.473529 9 1 0 -1.648097 0.039920 1.474039 10 1 0 -1.131989 1.275824 -1.229578 11 1 0 -1.145929 2.085540 0.314201 12 1 0 1.128329 1.275583 -1.231337 13 1 0 1.938037 -2.045842 0.303554 14 1 0 1.298999 -1.296679 -1.230418 15 1 0 -1.297675 -1.297626 -1.231352 16 1 0 -1.934481 -2.049191 0.302383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509750 0.000000 3 C 2.495284 1.314668 0.000000 4 C 3.343842 3.232720 3.113628 0.000000 5 C 2.595664 2.800800 3.232260 1.314662 0.000000 6 C 1.591735 2.595673 3.344276 2.495371 1.509762 7 H 1.082848 2.135034 3.327326 4.266373 3.312695 8 H 2.209320 1.075742 2.068202 3.814230 3.223838 9 H 3.182822 3.223401 3.812907 2.068163 1.075741 10 H 2.184263 3.296539 3.782832 2.695349 2.129092 11 H 2.194718 3.311646 4.265923 3.327476 2.134977 12 H 1.083144 2.129010 2.694840 3.780586 3.295442 13 H 3.479462 2.091511 1.073373 3.634814 3.901180 14 H 2.747291 2.091299 1.074175 3.039007 3.412247 15 H 3.417399 3.413092 3.040117 1.074181 2.091308 16 H 4.274271 3.901520 3.634220 1.073373 2.091493 6 7 8 9 10 6 C 0.000000 7 H 2.194687 0.000000 8 H 3.182431 2.404919 0.000000 9 H 2.209281 3.652220 3.297095 0.000000 10 H 1.083146 2.865468 4.069179 3.017180 0.000000 11 H 1.082844 2.289429 3.650179 2.404570 1.743298 12 H 2.184276 1.743306 3.017342 4.068718 2.260318 13 H 4.274617 4.209231 2.412374 4.310545 4.775879 14 H 3.418176 3.722201 3.038268 4.217341 3.539417 15 H 2.747453 4.449630 4.218890 3.038251 2.578779 16 H 3.479517 5.156354 4.312083 2.412298 3.747883 11 12 13 14 15 11 H 0.000000 12 H 2.866525 0.000000 13 H 5.155510 3.747450 0.000000 14 H 4.450048 2.577917 1.822824 0.000000 15 H 3.722576 3.536510 3.658633 2.596674 0.000000 16 H 4.209270 4.773596 3.872519 3.656658 1.822831 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): 4.6408110 3.1728874 2.1616944 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 224.8068255916 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= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000145 -0.000173 Rot= 1.000000 0.000048 -0.000001 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=4723919. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 22973544 trying DSYEV. SCF Done: E(RHF) = -231.674193938 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4699974. 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= 4.25D-02 4.60D-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 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 2.50D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000131891 -0.000969727 -0.000172425 2 6 0.001078298 -0.000296503 0.000410063 3 6 0.006783718 0.001159478 -0.000152926 4 6 -0.006783708 0.001149743 -0.000163108 5 6 -0.001078722 -0.000302762 0.000405538 6 6 0.000133032 -0.000961390 -0.000156333 7 1 -0.000014384 -0.000045604 -0.000074928 8 1 -0.000116669 -0.000018305 0.000065389 9 1 0.000116104 -0.000019547 0.000064988 10 1 0.000015863 -0.000130646 -0.000015411 11 1 0.000015859 -0.000045716 -0.000070441 12 1 -0.000017374 -0.000134510 -0.000017225 13 1 0.000751472 0.000208697 -0.000021335 14 1 0.000808797 0.000100006 -0.000039208 15 1 -0.000808573 0.000099440 -0.000040020 16 1 -0.000751820 0.000207344 -0.000022617 ------------------------------------------------------------------- Cartesian Forces: Max 0.006783718 RMS 0.001459041 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 = 0.000000387 at pt 69 Maximum DWI gradient std dev = 0.007322762 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 6.09799 # 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 0.794326 1.197274 -0.204274 2 6 0 1.404195 -0.029105 0.431374 3 6 0 1.584083 -1.170515 -0.195905 4 6 0 -1.582288 -1.172835 -0.196605 5 6 0 -1.403874 -0.031730 0.431635 6 6 0 -0.796413 1.196365 -0.203042 7 1 0 1.142911 2.085682 0.307567 8 1 0 1.642056 0.043094 1.478059 9 1 0 -1.641178 0.039015 1.478545 10 1 0 -1.131407 1.269545 -1.230490 11 1 0 -1.145267 2.083496 0.310817 12 1 0 1.127669 1.269112 -1.232351 13 1 0 1.972383 -2.037832 0.303176 14 1 0 1.336797 -1.292167 -1.234303 15 1 0 -1.335466 -1.293129 -1.235276 16 1 0 -1.968836 -2.041247 0.301932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509965 0.000000 3 C 2.496039 1.314783 0.000000 4 C 3.356452 3.259072 3.166371 0.000000 5 C 2.597482 2.808070 3.258607 1.314777 0.000000 6 C 1.590739 2.597486 3.356922 2.496147 1.509980 7 H 1.082941 2.134461 3.324294 4.277713 3.314354 8 H 2.209304 1.075798 2.068420 3.831367 3.221535 9 H 3.178856 3.221103 3.830020 2.068375 1.075797 10 H 2.183298 3.298114 3.794488 2.690247 2.128430 11 H 2.193792 3.313211 4.277230 3.324478 2.134398 12 H 1.083154 2.128337 2.689668 3.792063 3.296931 13 H 3.480120 2.091472 1.073359 3.692382 3.929384 14 H 2.748191 2.091494 1.074346 3.100341 3.446060 15 H 3.435272 3.446915 3.101466 1.074351 2.091507 16 H 4.287112 3.929734 3.691781 1.073358 2.091450 6 7 8 9 10 6 C 0.000000 7 H 2.193760 0.000000 8 H 3.178406 2.406526 0.000000 9 H 2.209258 3.648450 3.283236 0.000000 10 H 1.083156 2.864301 4.066020 3.018765 0.000000 11 H 1.082936 2.288181 3.646212 2.406121 1.743082 12 H 2.183314 1.743091 3.018947 4.065540 2.259076 13 H 4.287483 4.206116 2.412409 4.330428 4.787941 14 H 3.436113 3.718174 3.038587 4.242632 3.557304 15 H 2.748394 4.465320 4.244210 3.038568 2.570790 16 H 3.480188 5.168612 4.332008 2.412316 3.743120 11 12 13 14 15 11 H 0.000000 12 H 2.865453 0.000000 13 H 5.167701 3.742628 0.000000 14 H 4.465774 2.569804 1.823136 0.000000 15 H 3.718625 3.554170 3.723343 2.672264 0.000000 16 H 4.206168 4.785483 3.941221 3.721337 1.823142 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): 4.6617314 3.1193181 2.1429859 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 224.3996093554 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= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000131 -0.000173 Rot= 1.000000 0.000036 -0.000001 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=4723889. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 22973544 trying DSYEV. SCF Done: E(RHF) = -231.675098240 A.U. after 10 cycles NFock= 10 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=4699932. 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= 4.22D-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= 1.31D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 8.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-12 2.41D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000099232 -0.000883030 -0.000203469 2 6 0.000783354 -0.000351195 0.000386430 3 6 0.005983471 0.001150432 -0.000117320 4 6 -0.005983001 0.001143074 -0.000129134 5 6 -0.000783371 -0.000357192 0.000382787 6 6 0.000099387 -0.000874186 -0.000185827 7 1 -0.000009680 -0.000042273 -0.000073430 8 1 -0.000169362 -0.000045296 0.000052248 9 1 0.000169021 -0.000046635 0.000051915 10 1 0.000011515 -0.000124186 -0.000016656 11 1 0.000011180 -0.000042307 -0.000068660 12 1 -0.000013290 -0.000128188 -0.000018583 13 1 0.000632778 0.000176948 -0.000005951 14 1 0.000768224 0.000124273 -0.000022942 15 1 -0.000768093 0.000124102 -0.000023881 16 1 -0.000632901 0.000175659 -0.000007527 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983471 RMS 0.001289875 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 = 0.000000346 at pt 69 Maximum DWI gradient std dev = 0.009122234 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 6.38844 # 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 0.793891 1.193385 -0.205259 2 6 0 1.406934 -0.029989 0.433494 3 6 0 1.610248 -1.165971 -0.196701 4 6 0 -1.608449 -1.168320 -0.197459 5 6 0 -1.406613 -0.032641 0.433741 6 6 0 -0.795981 1.192518 -0.203942 7 1 0 1.142502 2.083570 0.303665 8 1 0 1.631711 0.041015 1.483213 9 1 0 -1.630844 0.036857 1.483677 10 1 0 -1.130984 1.262900 -1.231588 11 1 0 -1.144768 2.081369 0.307178 12 1 0 1.127144 1.262244 -1.233575 13 1 0 2.004713 -2.029965 0.303283 14 1 0 1.376936 -1.286194 -1.238649 15 1 0 -1.375602 -1.287151 -1.239677 16 1 0 -2.001164 -2.033448 0.301941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510122 0.000000 3 C 2.496611 1.314890 0.000000 4 C 3.368820 3.284270 3.218697 0.000000 5 C 2.598784 2.813548 3.283800 1.314884 0.000000 6 C 1.589873 2.598784 3.369340 2.496739 1.510141 7 H 1.083034 2.133990 3.320944 4.288782 3.315608 8 H 2.209261 1.075861 2.068667 3.845229 3.215312 9 H 3.173232 3.214878 3.843843 2.068616 1.075860 10 H 2.182506 3.299256 3.805885 2.684814 2.127843 11 H 2.193059 3.314358 4.288265 3.321165 2.133920 12 H 1.083159 2.127738 2.684162 3.803242 3.297968 13 H 3.480616 2.091459 1.073347 3.748081 3.955183 14 H 2.748844 2.091653 1.074498 3.163936 3.480866 15 H 3.453951 3.481733 3.165088 1.074503 2.091671 16 H 4.299074 3.955539 3.747460 1.073347 2.091433 6 7 8 9 10 6 C 0.000000 7 H 2.193024 0.000000 8 H 3.172718 2.408878 0.000000 9 H 2.209209 3.643201 3.262557 0.000000 10 H 1.083161 2.863432 4.061482 3.020878 0.000000 11 H 1.083029 2.287275 3.640733 2.408412 1.742952 12 H 2.182525 1.742963 3.021080 4.060976 2.258129 13 H 4.299483 4.202925 2.412535 4.345383 4.799103 14 H 3.454880 3.713355 3.038902 4.267113 3.575974 15 H 2.749085 4.481575 4.268734 3.038881 2.561770 16 H 3.480696 5.180008 4.347020 2.412426 3.738293 11 12 13 14 15 11 H 0.000000 12 H 2.864694 0.000000 13 H 5.179026 3.737740 0.000000 14 H 4.482081 2.560656 1.823419 0.000000 15 H 3.713889 3.572561 3.789331 2.752538 0.000000 16 H 4.202994 4.796427 4.005879 3.787264 1.823424 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): 4.6836855 3.0683164 2.1253547 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 224.0215751914 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= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000115 -0.000167 Rot= 1.000000 0.000022 -0.000001 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=4723859. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 22973544 trying DSYEV. SCF Done: E(RHF) = -231.675905761 A.U. after 10 cycles NFock= 10 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=4699890. 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= 4.19D-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= 1.31D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 8.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-12 2.49D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000078850 -0.000799462 -0.000229587 2 6 0.000515334 -0.000405367 0.000360490 3 6 0.005301683 0.001140293 -0.000083035 4 6 -0.005300871 0.001134971 -0.000096565 5 6 -0.000514868 -0.000411310 0.000357503 6 6 0.000078096 -0.000789961 -0.000210206 7 1 -0.000005807 -0.000039433 -0.000070732 8 1 -0.000214724 -0.000070234 0.000030716 9 1 0.000214633 -0.000071714 0.000030374 10 1 0.000007237 -0.000116829 -0.000017070 11 1 0.000007365 -0.000039391 -0.000065598 12 1 -0.000009301 -0.000121043 -0.000019131 13 1 0.000535152 0.000149857 0.000006188 14 1 0.000732142 0.000145419 0.000001667 15 1 -0.000732149 0.000145615 0.000000654 16 1 -0.000535071 0.000148589 0.000004334 ------------------------------------------------------------------- Cartesian Forces: Max 0.005301683 RMS 0.001147311 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 = 0.000000306 at pt 70 Maximum DWI gradient std dev = 0.012027491 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 6.67888 # 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 0.793494 1.189473 -0.206470 2 6 0 1.408665 -0.031173 0.435689 3 6 0 1.636126 -1.161077 -0.197372 4 6 0 -1.634321 -1.163450 -0.198206 5 6 0 -1.408343 -0.033854 0.435923 6 6 0 -0.795590 1.188658 -0.205049 7 1 0 1.142273 2.081364 0.299546 8 1 0 1.617908 0.037613 1.488832 9 1 0 -1.617037 0.033355 1.489276 10 1 0 -1.130754 1.256004 -1.232847 11 1 0 -1.144435 2.079146 0.303375 12 1 0 1.126783 1.255085 -1.234988 13 1 0 2.035032 -2.022277 0.303889 14 1 0 1.419258 -1.278752 -1.243294 15 1 0 -1.417931 -1.279682 -1.244392 16 1 0 -2.031469 -2.025831 0.302421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510225 0.000000 3 C 2.497038 1.314986 0.000000 4 C 3.380917 3.308117 3.270447 0.000000 5 C 2.599478 2.817009 3.307640 1.314980 0.000000 6 C 1.589085 2.599476 3.381502 2.497184 1.510247 7 H 1.083129 2.133615 3.317264 4.299541 3.316382 8 H 2.209183 1.075930 2.068931 3.855599 3.204984 9 H 3.165884 3.204541 3.854156 2.068873 1.075929 10 H 2.181882 3.299923 3.817082 2.679145 2.127342 11 H 2.192493 3.315007 4.298989 3.317530 2.133539 12 H 1.083160 2.127223 2.678416 3.814174 3.298511 13 H 3.480980 2.091459 1.073338 3.801819 3.978452 14 H 2.749313 2.091781 1.074630 3.229527 3.516371 15 H 3.473386 3.517256 3.230724 1.074635 2.091803 16 H 4.310170 3.978812 3.801163 1.073338 2.091430 6 7 8 9 10 6 C 0.000000 7 H 2.192454 0.000000 8 H 3.165298 2.411960 0.000000 9 H 2.209125 3.636426 3.234948 0.000000 10 H 1.083162 2.862884 4.055510 3.023458 0.000000 11 H 1.083123 2.286712 3.633690 2.411426 1.742908 12 H 2.181905 1.742921 3.023680 4.054971 2.257539 13 H 4.310631 4.199631 2.412721 4.355269 4.809458 14 H 3.474423 3.707756 3.039209 4.290413 3.595505 15 H 2.749590 4.498335 4.292097 3.039186 2.551922 16 H 3.481071 5.190539 4.356985 2.412597 3.733467 11 12 13 14 15 11 H 0.000000 12 H 2.864275 0.000000 13 H 5.189477 3.732848 0.000000 14 H 4.498909 2.550674 1.823672 0.000000 15 H 3.708383 3.591754 3.856368 2.837189 0.000000 16 H 4.199722 4.806515 4.066502 3.854202 1.823678 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): 4.7066212 3.0200667 2.1088560 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 223.6751761828 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= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000099 -0.000156 Rot= 1.000000 0.000005 -0.000001 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=4723831. 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) = -231.676633329 A.U. after 10 cycles NFock= 10 Conv=0.39D-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=4699852. 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= 4.16D-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= 1.30D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-05 8.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 4.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-12 2.55D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.45D-08. 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 -0.000066584 -0.000722547 -0.000249219 2 6 0.000287571 -0.000455855 0.000331629 3 6 0.004725268 0.001128910 -0.000050016 4 6 -0.004724258 0.001125351 -0.000065407 5 6 -0.000286526 -0.000462029 0.000329143 6 6 0.000065003 -0.000712289 -0.000227870 7 1 -0.000002771 -0.000037032 -0.000067055 8 1 -0.000250604 -0.000092338 0.000001710 9 1 0.000250794 -0.000094017 0.000001257 10 1 0.000003246 -0.000108883 -0.000016786 11 1 0.000004419 -0.000036920 -0.000061483 12 1 -0.000005625 -0.000113374 -0.000019007 13 1 0.000455803 0.000127489 0.000014820 14 1 0.000698805 0.000163385 0.000033308 15 1 -0.000699000 0.000163943 0.000032298 16 1 -0.000455539 0.000126205 0.000012678 ------------------------------------------------------------------- Cartesian Forces: Max 0.004725268 RMS 0.001028864 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 = 0.000000271 at pt 71 Maximum DWI gradient std dev = 0.016169607 at pt 17 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 6.96932 # 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 0.793114 1.185576 -0.207892 2 6 0 1.409376 -0.032671 0.437897 3 6 0 1.661653 -1.155858 -0.197880 4 6 0 -1.659842 -1.158248 -0.198806 5 6 0 -1.409047 -0.035387 0.438119 6 6 0 -0.795223 1.184821 -0.206345 7 1 0 1.142213 2.079050 0.295308 8 1 0 1.600856 0.032874 1.494693 9 1 0 -1.599962 0.028492 1.495118 10 1 0 -1.130735 1.248985 -1.234231 11 1 0 -1.144250 2.076814 0.299513 12 1 0 1.126600 1.247756 -1.236557 13 1 0 2.063443 -2.014778 0.304974 14 1 0 1.463478 -1.269893 -1.248019 15 1 0 -1.462170 -1.270768 -1.249209 16 1 0 -2.059852 -2.018408 0.303347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510281 0.000000 3 C 2.497353 1.315068 0.000000 4 C 3.392725 3.330527 3.321496 0.000000 5 C 2.599537 2.818425 3.330038 1.315062 0.000000 6 C 1.588338 2.599537 3.393390 2.497518 1.510306 7 H 1.083225 2.133325 3.313259 4.309961 3.316650 8 H 2.209064 1.076001 2.069199 3.862494 3.190693 9 H 3.156881 3.190231 3.860967 2.069135 1.076000 10 H 2.181419 3.300124 3.828149 2.673356 2.126929 11 H 2.192064 3.315130 4.309369 3.313575 2.133242 12 H 1.083158 2.126794 2.672545 3.824924 3.298561 13 H 3.481240 2.091464 1.073332 3.853607 3.999238 14 H 2.749651 2.091879 1.074742 3.296732 3.552249 15 H 3.493461 3.553166 3.297995 1.074747 2.091905 16 H 4.320451 3.999600 3.852898 1.073332 2.091431 6 7 8 9 10 6 C 0.000000 7 H 2.192021 0.000000 8 H 3.156217 2.415723 0.000000 9 H 2.208999 3.628203 3.200821 0.000000 10 H 1.083160 2.862654 4.048153 3.026405 0.000000 11 H 1.083218 2.286468 3.625156 2.415112 1.742944 12 H 2.181444 1.742959 3.026646 4.047566 2.257336 13 H 4.320979 4.196212 2.412944 4.360268 4.819136 14 H 3.494630 3.701418 3.039498 4.312224 3.615920 15 H 2.749965 4.515488 4.314002 3.039473 2.541502 16 H 3.481344 5.200236 4.362092 2.412803 3.728708 11 12 13 14 15 11 H 0.000000 12 H 2.864194 0.000000 13 H 5.199082 3.728019 0.000000 14 H 4.516143 2.540113 1.823897 0.000000 15 H 3.702150 3.611766 3.924154 2.925649 0.000000 16 H 4.196330 4.815871 4.123297 3.921845 1.823902 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): 4.7305408 2.9745804 2.0934583 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 223.3609116039 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= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000083 -0.000140 Rot= 1.000000 -0.000013 -0.000001 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=4723771. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 22973544 trying DSYEV. SCF Done: E(RHF) = -231.677295131 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699768. 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= 4.15D-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= 1.30D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 8.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000059455 -0.000654139 -0.000261443 2 6 0.000107260 -0.000499884 0.000298967 3 6 0.004240215 0.001115266 -0.000018008 4 6 -0.004239166 0.001113269 -0.000035461 5 6 -0.000105518 -0.000506636 0.000296874 6 6 0.000057120 -0.000643051 -0.000237863 7 1 -0.000000554 -0.000035048 -0.000062571 8 1 -0.000275390 -0.000110797 -0.000032220 9 1 0.000275900 -0.000112746 -0.000032911 10 1 -0.000000285 -0.000100526 -0.000015944 11 1 0.000002323 -0.000034879 -0.000056484 12 1 -0.000002439 -0.000105350 -0.000018364 13 1 0.000392150 0.000109718 0.000020174 14 1 0.000666235 0.000177739 0.000069223 15 1 -0.000666673 0.000178674 0.000068319 16 1 -0.000391722 0.000108390 0.000017712 ------------------------------------------------------------------- Cartesian Forces: Max 0.004240215 RMS 0.000931151 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 = 0.000000243 at pt 72 Maximum DWI gradient std dev = 0.021250771 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 7.25976 # 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 0.792737 1.181712 -0.209497 2 6 0 1.409148 -0.034482 0.440047 3 6 0 1.686805 -1.150343 -0.198187 4 6 0 -1.684986 -1.152743 -0.199227 5 6 0 -1.408807 -0.037239 0.440257 6 6 0 -0.794864 1.181030 -0.207798 7 1 0 1.142296 2.076615 0.291050 8 1 0 1.580996 0.026861 1.500533 9 1 0 -1.580054 0.022322 1.500941 10 1 0 -1.130926 1.241977 -1.235696 11 1 0 -1.144189 2.074355 0.295704 12 1 0 1.126588 1.240383 -1.238245 13 1 0 2.090163 -2.007454 0.306489 14 1 0 1.509226 -1.259724 -1.252588 15 1 0 -1.507955 -1.260513 -1.253892 16 1 0 -2.086530 -2.011167 0.304665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510297 0.000000 3 C 2.497592 1.315136 0.000000 4 C 3.404247 3.351543 3.371791 0.000000 5 C 2.599004 2.817956 3.351033 1.315129 0.000000 6 C 1.587603 2.599008 3.405007 2.497777 1.510325 7 H 1.083323 2.133105 3.308942 4.320029 3.316439 8 H 2.208899 1.076069 2.069457 3.866172 3.172887 9 H 3.146415 3.172389 3.864524 2.069386 1.076069 10 H 2.181100 3.299914 3.839170 2.667571 2.126600 11 H 2.191740 3.314748 4.319390 3.309318 2.133014 12 H 1.083153 2.126448 2.666671 3.835565 3.298169 13 H 3.481427 2.091468 1.073329 3.903592 4.017765 14 H 2.749910 2.091948 1.074830 3.365115 3.588190 15 H 3.514030 3.589160 3.366473 1.074836 2.091978 16 H 4.330014 4.018131 3.902810 1.073329 2.091431 6 7 8 9 10 6 C 0.000000 7 H 2.191692 0.000000 8 H 3.145666 2.420082 0.000000 9 H 2.208827 3.618722 3.161054 0.000000 10 H 1.083155 2.862711 4.039551 3.029597 0.000000 11 H 1.083315 2.286491 3.615312 2.419384 1.743048 12 H 2.181129 1.743064 3.029856 4.038902 2.257517 13 H 4.330624 4.192649 2.413179 4.360872 4.828307 14 H 3.515352 3.694403 3.039758 4.332345 3.637196 15 H 2.750262 4.532891 4.334259 3.039732 2.530798 16 H 3.481543 5.209171 4.362843 2.413021 3.724088 11 12 13 14 15 11 H 0.000000 12 H 2.864426 0.000000 13 H 5.207909 3.723322 0.000000 14 H 4.533641 2.529259 1.824091 0.000000 15 H 3.695257 3.632567 3.992388 3.017181 0.000000 16 H 4.192801 4.824653 4.176695 3.989882 1.824097 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): 4.7555032 2.9316849 2.0790408 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 223.0770968446 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= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000071 -0.000122 Rot= 1.000000 -0.000031 -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=4723687. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 22973544 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 22973544 trying DSYEV. SCF Done: E(RHF) = -231.677902327 A.U. after 10 cycles NFock= 10 Conv=0.25D-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=4699662. 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= 4.15D-02 4.38D-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= 1.30D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 4.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 2.67D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000055303 -0.000594809 -0.000266145 2 6 -0.000023701 -0.000535474 0.000261821 3 6 0.003831669 0.001098315 0.000013226 4 6 -0.003830748 0.001097757 -0.000006546 5 6 0.000026282 -0.000543207 0.000260033 6 6 0.000052266 -0.000582825 -0.000240017 7 1 0.000000913 -0.000033449 -0.000057459 8 1 -0.000288272 -0.000124988 -0.000067528 9 1 0.000289146 -0.000127294 -0.000068612 10 1 -0.000003237 -0.000091874 -0.000014701 11 1 0.000001009 -0.000033241 -0.000050774 12 1 0.000000137 -0.000097092 -0.000017368 13 1 0.000341748 0.000096098 0.000022913 14 1 0.000632629 0.000188017 0.000105871 15 1 -0.000633366 0.000189368 0.000105203 16 1 -0.000341171 0.000094698 0.000020084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003831669 RMS 0.000850200 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 = 0.000000224 at pt 72 Maximum DWI gradient std dev = 0.026991925 at pt 72 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 7.55022 # 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 0.792356 1.177887 -0.211248 2 6 0 1.408137 -0.036587 0.442068 3 6 0 1.711597 -1.144562 -0.198264 4 6 0 -1.709773 -1.146965 -0.199443 5 6 0 -1.407777 -0.039395 0.442266 6 6 0 -0.794508 1.177289 -0.209367 7 1 0 1.142491 2.074042 0.286866 8 1 0 1.558931 0.019694 1.506094 9 1 0 -1.557910 0.014955 1.506485 10 1 0 -1.131316 1.235100 -1.237194 11 1 0 -1.144213 2.071754 0.292056 12 1 0 1.126730 1.233077 -1.240011 13 1 0 2.115503 -2.000257 0.308371 14 1 0 1.556097 -1.248395 -1.256772 15 1 0 -1.554889 -1.249059 -1.258216 16 1 0 -2.111811 -2.004063 0.306307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510283 0.000000 3 C 2.497788 1.315189 0.000000 4 C 3.415513 3.371327 3.421372 0.000000 5 C 2.597969 2.815916 3.370782 1.315182 0.000000 6 C 1.586865 2.597981 3.416384 2.497993 1.510313 7 H 1.083423 2.132934 3.304337 4.329757 3.315816 8 H 2.208689 1.076130 2.069694 3.867089 3.152234 9 H 3.134768 3.151679 3.865272 2.069616 1.076130 10 H 2.180906 3.299383 3.850237 2.661912 2.126348 11 H 2.191486 3.313924 4.329059 3.304782 2.132834 12 H 1.083146 2.126176 2.660916 3.846184 3.297418 13 H 3.481569 2.091469 1.073328 3.952052 4.034403 14 H 2.750139 2.091991 1.074895 3.434260 3.623943 15 H 3.534935 3.624994 3.435746 1.074902 2.092025 16 H 4.338993 4.034778 3.951176 1.073328 2.091427 6 7 8 9 10 6 C 0.000000 7 H 2.191433 0.000000 8 H 3.133928 2.424929 0.000000 9 H 2.208609 3.608252 3.116845 0.000000 10 H 1.083148 2.863002 4.029922 3.032905 0.000000 11 H 1.083414 2.286711 3.604417 2.424131 1.743204 12 H 2.180938 1.743222 3.033181 4.029188 2.258048 13 H 4.339702 4.188929 2.413403 4.357812 4.837163 14 H 3.536431 3.686797 3.039981 4.350711 3.659279 15 H 2.750533 4.550400 4.352818 3.039953 2.520100 16 H 3.481697 5.217452 4.359981 2.413228 3.719670 11 12 13 14 15 11 H 0.000000 12 H 2.864923 0.000000 13 H 5.216061 3.718818 0.000000 14 H 4.551256 2.518401 1.824254 0.000000 15 H 3.687790 3.654095 4.060821 3.110986 0.000000 16 H 4.189121 4.833045 4.227316 4.058054 1.824261 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): 4.7816193 2.8910520 2.0654103 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 222.8201179543 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= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000064 -0.000102 Rot= 1.000000 -0.000048 -0.000002 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=4723687. 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) = -231.678463053 A.U. after 10 cycles NFock= 10 Conv=0.26D-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=4699662. 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= 4.15D-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= 1.30D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 4.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.75D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.41D-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 -0.000052597 -0.000544258 -0.000263947 2 6 -0.000107461 -0.000561542 0.000220173 3 6 0.003484650 0.001077382 0.000043685 4 6 -0.003484025 0.001078217 0.000021275 5 6 0.000111043 -0.000570720 0.000218604 6 6 0.000048890 -0.000531301 -0.000234877 7 1 0.000001739 -0.000032175 -0.000051947 8 1 -0.000289397 -0.000134625 -0.000100647 9 1 0.000290681 -0.000137392 -0.000102302 10 1 -0.000005545 -0.000083055 -0.000013201 11 1 0.000000372 -0.000031956 -0.000044568 12 1 0.000002027 -0.000088735 -0.000016183 13 1 0.000302267 0.000085936 0.000023905 14 1 0.000596686 0.000193982 0.000139828 15 1 -0.000597776 0.000195809 0.000139549 16 1 -0.000301554 0.000084433 0.000020651 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484650 RMS 0.000781966 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 = 0.000000211 at pt 73 Maximum DWI gradient std dev = 0.032869549 at pt 72 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 7.84070 # 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 0.791966 1.174089 -0.213104 2 6 0 1.406550 -0.038959 0.443899 3 6 0 1.736090 -1.138541 -0.198091 4 6 0 -1.734263 -1.140940 -0.199439 5 6 0 -1.406161 -0.041833 0.444085 6 6 0 -0.794149 1.173589 -0.211005 7 1 0 1.142762 2.071317 0.282828 8 1 0 1.535345 0.011534 1.511151 9 1 0 -1.534203 0.006537 1.511526 10 1 0 -1.131882 1.228455 -1.238681 11 1 0 -1.144281 2.068992 0.288659 12 1 0 1.126992 1.225923 -1.241821 13 1 0 2.139833 -1.993118 0.310557 14 1 0 1.603700 -1.236076 -1.260377 15 1 0 -1.602590 -1.236566 -1.261995 16 1 0 -2.136067 -1.997031 0.308199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510249 0.000000 3 C 2.497970 1.315230 0.000000 4 C 3.426570 3.390126 3.470354 0.000000 5 C 2.596560 2.812713 3.389527 1.315222 0.000000 6 C 1.586117 2.596584 3.427568 2.498198 1.510282 7 H 1.083524 2.132790 3.299472 4.339176 3.314878 8 H 2.208439 1.076181 2.069899 3.865831 3.129526 9 H 3.122273 3.128886 3.863781 2.069813 1.076181 10 H 2.180815 3.298644 3.861445 2.656486 2.126161 11 H 2.191271 3.312747 4.338402 3.299997 2.132680 12 H 1.083138 2.125966 2.655384 3.856862 3.296414 13 H 3.481691 2.091464 1.073328 3.999365 4.049619 14 H 2.750380 2.092012 1.074938 3.503804 3.659327 15 H 3.556027 3.660500 3.505464 1.074946 2.092051 16 H 4.347544 4.050013 3.998366 1.073329 2.091417 6 7 8 9 10 6 C 0.000000 7 H 2.191212 0.000000 8 H 3.121335 2.430145 0.000000 9 H 2.208348 3.597104 3.069551 0.000000 10 H 1.083140 2.863461 4.019523 3.036212 0.000000 11 H 1.083514 2.287051 3.592772 2.429231 1.743394 12 H 2.180849 1.743414 3.036503 4.018679 2.258877 13 H 4.348369 4.185040 2.413600 4.351952 4.845904 14 H 3.557717 3.678695 3.040160 4.367376 3.682091 15 H 2.750819 4.567880 4.369751 3.040132 2.509669 16 H 3.481831 5.225210 4.354388 2.413404 3.715506 11 12 13 14 15 11 H 0.000000 12 H 2.865626 0.000000 13 H 5.223660 3.714560 0.000000 14 H 4.568850 2.507795 1.824387 0.000000 15 H 3.679849 3.676258 4.129288 3.206290 0.000000 16 H 4.185280 4.841234 4.275902 4.126178 1.824395 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): 4.8090391 2.8522550 2.0523325 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 222.5850416596 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= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000061 -0.000081 Rot= 1.000000 -0.000065 -0.000002 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=4723657. 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) = -231.678982801 A.U. after 10 cycles NFock= 10 Conv=0.27D-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= 4.16D-02 4.30D-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= 1.30D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 2.83D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.38D-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 -0.000050321 -0.000501681 -0.000255986 2 6 -0.000148887 -0.000577759 0.000174917 3 6 0.003185025 0.001052178 0.000073017 4 6 -0.003184859 0.001054443 0.000047580 5 6 0.000153655 -0.000588912 0.000173468 6 6 0.000045949 -0.000487636 -0.000223461 7 1 0.000002053 -0.000031147 -0.000046314 8 1 -0.000279821 -0.000139781 -0.000128778 9 1 0.000281558 -0.000143132 -0.000131210 10 1 -0.000007194 -0.000074221 -0.000011565 11 1 0.000000290 -0.000030951 -0.000038116 12 1 0.000003208 -0.000080455 -0.000014944 13 1 0.000271506 0.000078453 0.000023966 14 1 0.000557752 0.000195703 0.000168464 15 1 -0.000559245 0.000198087 0.000168752 16 1 -0.000270669 0.000076810 0.000020212 ------------------------------------------------------------------- Cartesian Forces: Max 0.003185025 RMS 0.000722820 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 = 0.000000204 at pt 74 Maximum DWI gradient std dev = 0.038466124 at pt 72 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 8.13119 # 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 0.791568 1.170294 -0.215031 2 6 0 1.404614 -0.041564 0.445493 3 6 0 1.760363 -1.132302 -0.197659 4 6 0 -1.758539 -1.134686 -0.199212 5 6 0 -1.404181 -0.044524 0.445665 6 6 0 -0.793791 1.169909 -0.212666 7 1 0 1.143072 2.068429 0.278980 8 1 0 1.510927 0.002559 1.515537 9 1 0 -1.509612 -0.002771 1.515892 10 1 0 -1.132595 1.222111 -1.240119 11 1 0 -1.144350 2.066053 0.285585 12 1 0 1.127334 1.218973 -1.243651 13 1 0 2.163541 -1.985953 0.312990 14 1 0 1.651677 -1.222940 -1.263263 15 1 0 -1.650709 -1.223195 -1.265091 16 1 0 -2.159683 -1.989991 0.310273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510204 0.000000 3 C 2.498162 1.315261 0.000000 4 C 3.437474 3.408240 3.518903 0.000000 5 C 2.594921 2.808796 3.407560 1.315252 0.000000 6 C 1.585360 2.594961 3.438618 2.498415 1.510239 7 H 1.083627 2.132650 3.294375 4.348328 3.313736 8 H 2.208156 1.076218 2.070065 3.863043 3.105592 9 H 3.109277 3.104830 3.860677 2.069970 1.076218 10 H 2.180801 3.297816 3.872878 2.651374 2.126027 11 H 2.191068 3.311320 4.347454 3.294995 2.132528 12 H 1.083128 2.125804 2.650154 3.867664 3.295266 13 H 3.481812 2.091454 1.073329 4.045951 4.063913 14 H 2.750663 2.092018 1.074960 3.573453 3.694234 15 H 3.577168 3.695584 3.575343 1.074969 2.092062 16 H 4.355826 4.064340 4.044797 1.073330 2.091401 6 7 8 9 10 6 C 0.000000 7 H 2.191002 0.000000 8 H 3.108234 2.435613 0.000000 9 H 2.208052 3.585603 3.020544 0.000000 10 H 1.083131 2.864014 4.008636 3.039420 0.000000 11 H 1.083615 2.287433 3.580683 2.434565 1.743603 12 H 2.180838 1.743624 3.039725 4.007645 2.259934 13 H 4.356786 4.180972 2.413754 4.344195 4.854723 14 H 3.579077 3.670190 3.040294 4.382495 3.705534 15 H 2.751154 4.585210 4.385237 3.040264 2.499717 16 H 3.481967 5.232584 4.346987 2.413535 3.711633 11 12 13 14 15 11 H 0.000000 12 H 2.866471 0.000000 13 H 5.230837 3.710580 0.000000 14 H 4.586303 2.497651 1.824491 0.000000 15 H 3.671532 3.698941 4.197694 3.302386 0.000000 16 H 4.181269 4.849392 4.323226 4.194144 1.824500 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): 4.8379359 2.8148312 2.0395632 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 222.3663178690 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= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000065 -0.000060 Rot= 1.000000 -0.000079 -0.000003 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=4723627. 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) = -231.679465011 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699578. 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= 4.17D-02 4.26D-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= 1.30D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 2.91D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000047873 -0.000466025 -0.000243691 2 6 -0.000154513 -0.000584281 0.000127736 3 6 0.002920325 0.001022617 0.000100598 4 6 -0.002920766 0.001026439 0.000071634 5 6 0.000160670 -0.000598036 0.000126288 6 6 0.000042810 -0.000450712 -0.000207016 7 1 0.000001994 -0.000030271 -0.000040856 8 1 -0.000261296 -0.000140810 -0.000150186 9 1 0.000263525 -0.000144891 -0.000153632 10 1 -0.000008222 -0.000065547 -0.000009875 11 1 0.000000636 -0.000030136 -0.000031669 12 1 0.000003697 -0.000072460 -0.000013760 13 1 0.000247419 0.000072941 0.000023702 14 1 0.000515810 0.000193509 0.000190152 15 1 -0.000517746 0.000196554 0.000191214 16 1 -0.000246469 0.000071108 0.000019361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920766 RMS 0.000669837 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 = 0.000000198 at pt 74 Maximum DWI gradient std dev = 0.043515509 at pt 71 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 8.42169 # 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 0.791163 1.166469 -0.216997 2 6 0 1.402554 -0.044365 0.446821 3 6 0 1.784507 -1.125857 -0.196967 4 6 0 -1.782694 -1.128216 -0.198771 5 6 0 -1.402060 -0.047438 0.446974 6 6 0 -0.793435 1.166219 -0.214309 7 1 0 1.143392 2.065367 0.275335 8 1 0 1.486335 -0.007051 1.519146 9 1 0 -1.484777 -0.012813 1.519474 10 1 0 -1.133427 1.216113 -1.241474 11 1 0 -1.144380 2.062923 0.282886 12 1 0 1.127709 1.212242 -1.245486 13 1 0 2.186997 -1.978673 0.315620 14 1 0 1.699705 -1.209150 -1.265339 15 1 0 -1.698938 -1.209091 -1.267423 16 1 0 -2.183026 -1.982860 0.312462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510156 0.000000 3 C 2.498378 1.315285 0.000000 4 C 3.448283 3.425978 3.567202 0.000000 5 C 2.593194 2.804615 3.425179 1.315276 0.000000 6 C 1.584600 2.593255 3.449593 2.498661 1.510193 7 H 1.083731 2.132496 3.289073 4.357261 3.312511 8 H 2.207851 1.076240 2.070188 3.859378 3.081234 9 H 3.096118 3.080302 3.856586 2.070083 1.076242 10 H 2.180841 3.297021 3.884605 2.646631 2.125931 11 H 2.190854 3.309745 4.356255 3.289804 2.132358 12 H 1.083119 2.125677 2.645275 3.878634 3.294077 13 H 3.481947 2.091438 1.073331 4.092227 4.077775 14 H 2.751006 2.092012 1.074965 3.642969 3.728610 15 H 3.598233 3.730210 3.645160 1.074976 2.092064 16 H 4.363989 4.078259 4.090878 1.073331 2.091377 6 7 8 9 10 6 C 0.000000 7 H 2.190780 0.000000 8 H 3.094960 2.441227 0.000000 9 H 2.207731 3.574072 2.971118 0.000000 10 H 1.083122 2.864585 3.997538 3.042457 0.000000 11 H 1.083718 2.287786 3.568444 2.440021 1.743812 12 H 2.180880 1.743836 3.042775 3.996354 2.261143 13 H 4.365105 4.176720 2.413855 4.335411 4.863786 14 H 3.600387 3.661368 3.040383 4.396286 3.729492 15 H 2.751560 4.602283 4.399526 3.040352 2.490399 16 H 3.482118 5.239711 4.338677 2.413610 3.708073 11 12 13 14 15 11 H 0.000000 12 H 2.867398 0.000000 13 H 5.237714 3.706896 0.000000 14 H 4.603508 2.488114 1.824569 0.000000 15 H 3.662932 3.721997 4.266001 3.398643 0.000000 16 H 4.177083 4.857658 4.370025 4.261887 1.824581 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): 4.8684897 2.7783359 2.0268745 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 222.1583846476 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= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000073 -0.000040 Rot= 1.000000 -0.000091 -0.000004 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=4723459. 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) = -231.679911718 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699366. 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= 4.17D-02 4.23D-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= 1.30D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-12 2.98D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000044961 -0.000436138 -0.000228605 2 6 -0.000131815 -0.000581577 0.000080777 3 6 0.002680233 0.000988679 0.000125708 4 6 -0.002681404 0.000994293 0.000092564 5 6 0.000139587 -0.000598688 0.000079185 6 6 0.000039141 -0.000419274 -0.000186827 7 1 0.000001695 -0.000029449 -0.000035847 8 1 -0.000236010 -0.000138239 -0.000164127 9 1 0.000238769 -0.000143232 -0.000168870 10 1 -0.000008710 -0.000057195 -0.000008175 11 1 0.000001292 -0.000029420 -0.000025438 12 1 0.000003545 -0.000064963 -0.000012705 13 1 0.000228149 0.000068829 0.000023482 14 1 0.000471363 0.000187896 0.000204177 15 1 -0.000473778 0.000191739 0.000206257 16 1 -0.000227097 0.000066739 0.000018444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681404 RMS 0.000620870 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 = 0.000000192 at pt 37 Maximum DWI gradient std dev = 0.047852612 at pt 48 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 8.71220 # 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 0.790755 1.162577 -0.218983 2 6 0 1.400583 -0.047322 0.447869 3 6 0 1.808604 -1.119216 -0.196019 4 6 0 -1.806814 -1.121535 -0.198134 5 6 0 -1.400004 -0.050546 0.447999 6 6 0 -0.793087 1.162488 -0.215893 7 1 0 1.143699 2.062127 0.271872 8 1 0 1.462156 -0.017114 1.521930 9 1 0 -1.460269 -0.023444 1.522220 10 1 0 -1.134354 1.210485 -1.242718 11 1 0 -1.144332 2.059591 0.280598 12 1 0 1.128066 1.205710 -1.247327 13 1 0 2.210528 -1.971188 0.318414 14 1 0 1.747494 -1.194856 -1.266567 15 1 0 -1.747006 -1.194378 -1.268964 16 1 0 -2.206419 -1.975557 0.314706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510112 0.000000 3 C 2.498624 1.315306 0.000000 4 C 3.459042 3.443639 3.615420 0.000000 5 C 2.591516 2.800588 3.442671 1.315295 0.000000 6 C 1.583845 2.591604 3.460544 2.498944 1.510150 7 H 1.083836 2.132309 3.283590 4.366021 3.311319 8 H 2.207540 1.076249 2.070267 3.855455 3.057189 9 H 3.083106 3.056022 3.852090 2.070149 1.076251 10 H 2.180911 3.296371 3.896676 2.642286 2.125862 11 H 2.190611 3.308119 4.364837 3.284453 2.132151 12 H 1.083111 2.125569 2.640769 3.889781 3.292939 13 H 3.482102 2.091419 1.073332 4.138571 4.091650 14 H 2.751412 2.092002 1.074955 3.712146 3.762436 15 H 3.619106 3.764382 3.714731 1.074969 2.092063 16 H 4.372158 4.092223 4.136977 1.073333 2.091349 6 7 8 9 10 6 C 0.000000 7 H 2.190527 0.000000 8 H 3.081820 2.446897 0.000000 9 H 2.207397 3.562812 2.922432 0.000000 10 H 1.083114 2.865101 3.986495 3.045272 0.000000 11 H 1.083821 2.288049 3.556317 2.445501 1.744010 12 H 2.180952 1.744036 3.045604 3.985058 2.262429 13 H 4.373456 4.172281 2.413901 4.326385 4.873234 14 H 3.621538 3.652301 3.040429 4.409000 3.753835 15 H 2.752043 4.619002 4.412909 3.040397 2.481813 16 H 3.482294 5.246716 4.330281 2.413623 3.704829 11 12 13 14 15 11 H 0.000000 12 H 2.868354 0.000000 13 H 5.244396 3.703506 0.000000 14 H 4.620368 2.479270 1.824625 0.000000 15 H 3.654130 3.745254 4.334199 3.494501 0.000000 16 H 4.172722 4.866128 4.416951 4.329359 1.824640 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): 4.9008713 2.7423798 2.0140725 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 221.9561153039 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= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000086 -0.000022 Rot= 1.000000 -0.000102 -0.000005 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=4723459. 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) = -231.680324121 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699366. 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= 4.18D-02 4.20D-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= 1.30D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 7.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-10 4.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 3.04D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000041534 -0.000410828 -0.000212288 2 6 -0.000088765 -0.000570332 0.000036274 3 6 0.002456750 0.000950366 0.000147747 4 6 -0.002458743 0.000958143 0.000109527 5 6 0.000098416 -0.000591746 0.000034368 6 6 0.000034826 -0.000391984 -0.000164079 7 1 0.000001286 -0.000028590 -0.000031522 8 1 -0.000206351 -0.000132692 -0.000170657 9 1 0.000209680 -0.000138830 -0.000177048 10 1 -0.000008779 -0.000049290 -0.000006477 11 1 0.000002156 -0.000028718 -0.000019566 12 1 0.000002832 -0.000058159 -0.000011839 13 1 0.000212061 0.000065694 0.000023470 14 1 0.000425305 0.000179443 0.000210551 15 1 -0.000428231 0.000184269 0.000213950 16 1 -0.000210912 0.000063254 0.000017591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458743 RMS 0.000574477 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 = 0.000000186 at pt 37 Maximum DWI gradient std dev = 0.051492834 at pt 36 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 9.00271 # 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 0.790347 1.158576 -0.220980 2 6 0 1.398887 -0.050394 0.448640 3 6 0 1.832721 -1.112385 -0.194826 4 6 0 -1.830967 -1.114647 -0.197332 5 6 0 -1.398191 -0.053822 0.448738 6 6 0 -0.792755 1.158685 -0.217381 7 1 0 1.143980 2.058713 0.268537 8 1 0 1.438897 -0.027460 1.523895 9 1 0 -1.436563 -0.034542 1.524128 10 1 0 -1.135359 1.205236 -1.243819 11 1 0 -1.144169 2.056046 0.278751 12 1 0 1.128348 1.199326 -1.249186 13 1 0 2.234401 -1.963419 0.321350 14 1 0 1.794785 -1.180195 -1.266948 15 1 0 -1.794680 -1.179157 -1.269733 16 1 0 -2.230123 -1.968015 0.316948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510074 0.000000 3 C 2.498898 1.315326 0.000000 4 C 3.469782 3.461485 3.663690 0.000000 5 C 2.590006 2.797081 3.460278 1.315314 0.000000 6 C 1.583106 2.590127 3.471512 2.499265 1.510113 7 H 1.083942 2.132076 3.277946 4.374649 3.310274 8 H 2.207236 1.076244 2.070304 3.851832 3.034094 9 H 3.070515 3.032607 3.847696 2.070171 1.076247 10 H 2.180990 3.295972 3.909124 2.638345 2.125808 11 H 2.190327 3.306522 4.373225 3.278969 2.131892 12 H 1.083103 2.125466 2.636631 3.901079 3.291919 13 H 3.482280 2.091399 1.073334 4.185292 4.105913 14 H 2.751871 2.091991 1.074934 3.780801 3.795707 15 H 3.639676 3.798129 3.783903 1.074952 2.092062 16 H 4.380431 4.106620 4.183386 1.073334 2.091318 6 7 8 9 10 6 C 0.000000 7 H 2.190230 0.000000 8 H 3.069081 2.452553 0.000000 9 H 2.207065 3.552101 2.875469 0.000000 10 H 1.083106 2.865489 3.975748 3.047836 0.000000 11 H 1.083925 2.288173 3.544518 2.450921 1.744183 12 H 2.181035 1.744212 3.048184 3.973974 2.263721 13 H 4.381945 4.167655 2.413892 4.317780 4.883177 14 H 3.642433 3.643046 3.040437 4.420887 3.778433 15 H 2.752599 4.635277 4.425696 3.040403 2.474006 16 H 3.482497 5.253708 4.322521 2.413574 3.701895 11 12 13 14 15 11 H 0.000000 12 H 2.869302 0.000000 13 H 5.250966 3.700392 0.000000 14 H 4.636797 2.471148 1.824663 0.000000 15 H 3.645202 3.768514 4.402285 3.589466 0.000000 16 H 4.168191 4.874849 4.464529 4.396507 1.824682 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): 4.9352292 2.7066553 2.0010084 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 221.7551356989 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= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000102 -0.000006 Rot= 1.000000 -0.000109 -0.000006 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=4723371. 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) = -231.680703032 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699244. 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= 4.19D-02 4.17D-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= 1.30D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 7.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 5.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 3.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-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 -0.000037712 -0.000388913 -0.000196261 2 6 -0.000033432 -0.000551436 -0.000003793 3 6 0.002244133 0.000907731 0.000166397 4 6 -0.002247000 0.000918236 0.000121840 5 6 0.000045292 -0.000578392 -0.000006214 6 6 0.000029894 -0.000367438 -0.000139742 7 1 0.000000881 -0.000027626 -0.000028071 8 1 -0.000174694 -0.000124828 -0.000170447 9 1 0.000178650 -0.000132423 -0.000178951 10 1 -0.000008583 -0.000041887 -0.000004759 11 1 0.000003149 -0.000027967 -0.000014103 12 1 0.000001649 -0.000052207 -0.000011211 13 1 0.000197772 0.000063237 0.000023690 14 1 0.000378769 0.000168767 0.000209867 15 1 -0.000382242 0.000174832 0.000214982 16 1 -0.000196524 0.000060311 0.000016777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247000 RMS 0.000529785 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 = 0.000000178 at pt 74 Maximum DWI gradient std dev = 0.054533754 at pt 71 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 9.29321 # 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 0.789940 1.154427 -0.222994 2 6 0 1.397621 -0.053541 0.449147 3 6 0 1.856896 -1.105370 -0.193396 4 6 0 -1.855200 -1.107548 -0.196403 5 6 0 -1.396764 -0.057247 0.449203 6 6 0 -0.792446 1.154785 -0.218734 7 1 0 1.144234 2.055130 0.265238 8 1 0 1.416962 -0.037925 1.525087 9 1 0 -1.414021 -0.046018 1.525237 10 1 0 -1.136441 1.200380 -1.244744 11 1 0 -1.143854 2.052281 0.277383 12 1 0 1.128493 1.193005 -1.251096 13 1 0 2.258812 -1.955296 0.324426 14 1 0 1.841347 -1.165292 -1.266517 15 1 0 -1.841767 -1.163495 -1.269789 16 1 0 -2.254321 -1.960180 0.319128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510046 0.000000 3 C 2.499191 1.315348 0.000000 4 C 3.480518 3.479729 3.712098 0.000000 5 C 2.588759 2.794387 3.478189 1.315334 0.000000 6 C 1.582392 2.588921 3.482522 2.499619 1.510086 7 H 1.084048 2.131788 3.272154 4.383178 3.309479 8 H 2.206954 1.076227 2.070305 3.848983 3.012466 9 H 3.058566 3.010541 3.843803 2.070152 1.076231 10 H 2.181061 3.295915 3.921975 2.634799 2.125759 11 H 2.189994 3.305009 4.381426 3.273379 2.131571 12 H 1.083097 2.125355 2.632837 3.912461 3.291059 13 H 3.482475 2.091381 1.073335 4.232616 4.120848 14 H 2.752362 2.091982 1.074906 3.848758 3.828422 15 H 3.659839 3.831497 3.852546 1.074927 2.092067 16 H 4.388872 4.121754 4.230306 1.073336 2.091286 6 7 8 9 10 6 C 0.000000 7 H 2.189881 0.000000 8 H 3.056952 2.458145 0.000000 9 H 2.206744 3.542187 2.830995 0.000000 10 H 1.083101 2.865680 3.965505 3.050140 0.000000 11 H 1.084029 2.288122 3.533200 2.456215 1.744323 12 H 2.181110 1.744355 3.050507 3.963279 2.264955 13 H 4.390649 4.162848 2.413837 4.310104 4.893703 14 H 3.662986 3.633642 3.040413 4.432165 3.803170 15 H 2.753218 4.651027 4.438193 3.040377 2.466985 16 H 3.482726 5.260779 4.315984 2.413466 3.699255 11 12 13 14 15 11 H 0.000000 12 H 2.870220 0.000000 13 H 5.257473 3.697524 0.000000 14 H 4.652722 2.463729 1.824687 0.000000 15 H 3.636213 3.791555 4.470259 3.683115 0.000000 16 H 4.163499 4.883811 4.513139 4.463251 1.824710 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): 4.9716782 2.6709514 1.9875851 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 221.5520517080 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= 8.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000120 0.000008 Rot= 1.000000 -0.000115 -0.000008 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=4723371. 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) = -231.681049183 A.U. after 10 cycles NFock= 10 Conv=0.27D-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=4699244. 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= 4.20D-02 4.14D-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= 1.30D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 7.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-10 5.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 3.15D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000033742 -0.000369275 -0.000181990 2 6 0.000026529 -0.000525951 -0.000037952 3 6 0.002038676 0.000860949 0.000181743 4 6 -0.002042435 0.000875024 0.000129022 5 6 -0.000012017 -0.000560152 -0.000041131 6 6 0.000024453 -0.000344198 -0.000114459 7 1 0.000000586 -0.000026511 -0.000025645 8 1 -0.000143194 -0.000115290 -0.000164624 9 1 0.000147861 -0.000124783 -0.000175900 10 1 -0.000008303 -0.000034956 -0.000002956 11 1 0.000004221 -0.000027136 -0.000008997 12 1 0.000000079 -0.000047232 -0.000010861 13 1 0.000184187 0.000061247 0.000024097 14 1 0.000332964 0.000156479 0.000203194 15 1 -0.000337033 0.000164148 0.000210586 16 1 -0.000182831 0.000057636 0.000015872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042435 RMS 0.000486342 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 = 0.000000173 at pt 37 Maximum DWI gradient std dev = 0.056998452 at pt 71 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 9.58371 # 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 0.789533 1.150091 -0.225049 2 6 0 1.396895 -0.056719 0.449416 3 6 0 1.881143 -1.098179 -0.191730 4 6 0 -1.879533 -1.100236 -0.195396 5 6 0 -1.395814 -0.060811 0.449411 6 6 0 -0.792169 1.150771 -0.219910 7 1 0 1.144477 2.051396 0.261835 8 1 0 1.396644 -0.048351 1.525584 9 1 0 -1.392871 -0.057832 1.525609 10 1 0 -1.137624 1.195945 -1.245444 11 1 0 -1.143346 2.048290 0.276558 12 1 0 1.128428 1.186624 -1.253109 13 1 0 2.283879 -1.946762 0.327659 14 1 0 1.886983 -1.150266 -1.265324 15 1 0 -1.888126 -1.147423 -1.269225 16 1 0 -2.279111 -1.952024 0.321178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510028 0.000000 3 C 2.499488 1.315373 0.000000 4 C 3.491241 3.498527 3.760678 0.000000 5 C 2.587842 2.792712 3.496519 1.315357 0.000000 6 C 1.581711 2.588056 3.493590 2.499999 1.510070 7 H 1.084155 2.131443 3.266224 4.391637 3.309030 8 H 2.206709 1.076200 2.070277 3.847280 2.992679 9 H 3.047421 2.990149 3.840670 2.070098 1.076206 10 H 2.181111 3.296287 3.935261 2.631631 2.125708 11 H 2.189610 3.303599 4.389430 3.267710 2.131179 12 H 1.083093 2.125222 2.629340 3.923814 3.290360 13 H 3.482679 2.091369 1.073337 4.280676 4.136638 14 H 2.752854 2.091976 1.074872 3.915850 3.860567 15 H 3.679502 3.864548 3.920562 1.074900 2.092082 16 H 4.397506 4.137831 4.277831 1.073338 2.091254 6 7 8 9 10 6 C 0.000000 7 H 2.189475 0.000000 8 H 3.045578 2.463652 0.000000 9 H 2.206446 3.533285 2.789532 0.000000 10 H 1.083097 2.865602 3.955930 3.052187 0.000000 11 H 1.084134 2.287872 3.522430 2.461329 1.744424 12 H 2.181165 1.744461 3.052579 3.953087 2.266085 13 H 4.399615 4.157864 2.413747 4.303676 4.904890 14 H 3.683139 3.624109 3.040364 4.442990 3.827969 15 H 2.753884 4.666184 4.450689 3.040326 2.460731 16 H 3.482975 5.268002 4.311118 2.413304 3.696892 11 12 13 14 15 11 H 0.000000 12 H 2.871116 0.000000 13 H 5.263926 3.694861 0.000000 14 H 4.668088 2.456951 1.824699 0.000000 15 H 3.627220 3.814136 4.538128 3.775112 0.000000 16 H 4.158661 4.892935 4.562997 4.529475 1.824728 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): 5.0102935 2.6351592 1.9737591 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 221.3445939300 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= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000002 0.000139 0.000019 Rot= 1.000000 -0.000119 -0.000010 0.000002 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=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) = -231.681363410 A.U. after 10 cycles NFock= 10 Conv=0.27D-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=4699008. 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= 4.20D-02 4.12D-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= 1.30D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 5.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 3.20D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.62D-08. 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 -0.000029952 -0.000350962 -0.000170918 2 6 0.000084526 -0.000494997 -0.000065398 3 6 0.001838384 0.000810326 0.000194342 4 6 -0.001843017 0.000829249 0.000130746 5 6 -0.000066722 -0.000538910 -0.000069642 6 6 0.000018631 -0.000320827 -0.000088395 7 1 0.000000488 -0.000025237 -0.000024394 8 1 -0.000113577 -0.000104645 -0.000154570 9 1 0.000119086 -0.000116676 -0.000169614 10 1 -0.000008131 -0.000028363 -0.000000940 11 1 0.000005369 -0.000026237 -0.000004085 12 1 -0.000001829 -0.000043339 -0.000010830 13 1 0.000170531 0.000059578 0.000024637 14 1 0.000288991 0.000143123 0.000191924 15 1 -0.000293727 0.000152940 0.000202444 16 1 -0.000169050 0.000054976 0.000014692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843017 RMS 0.000443981 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 = 0.000000209 at pt 37 Maximum DWI gradient std dev = 0.059149826 at pt 71 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 9.87420 # 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 0.789122 1.145531 -0.227200 2 6 0 1.396781 -0.059881 0.449479 3 6 0 1.905446 -1.090823 -0.189818 4 6 0 -1.903960 -1.092704 -0.194372 5 6 0 -1.395383 -0.064520 0.449386 6 6 0 -0.791935 1.146645 -0.220851 7 1 0 1.144749 2.047536 0.258126 8 1 0 1.378129 -0.058576 1.525482 9 1 0 -1.373192 -0.070007 1.525318 10 1 0 -1.138969 1.192007 -1.245842 11 1 0 -1.142594 2.044060 0.276399 12 1 0 1.128058 1.180013 -1.255314 13 1 0 2.309645 -1.937772 0.331104 14 1 0 1.931527 -1.135236 -1.263419 15 1 0 -1.933686 -1.130920 -1.268153 16 1 0 -2.304504 -1.943548 0.323013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510020 0.000000 3 C 2.499772 1.315403 0.000000 4 C 3.501922 3.517976 3.809410 0.000000 5 C 2.587287 2.792168 3.515303 1.315384 0.000000 6 C 1.581069 2.587570 3.504725 2.500397 1.510063 7 H 1.084262 2.131042 3.260155 4.400055 3.309023 8 H 2.206512 1.076166 2.070230 3.847002 2.974960 9 H 3.037178 2.971579 3.838389 2.070014 1.076175 10 H 2.181129 3.297174 3.949046 2.628821 2.125654 11 H 2.189176 3.302263 4.397204 3.261991 2.130713 12 H 1.083091 2.125057 2.626084 3.934968 3.289775 13 H 3.482880 2.091366 1.073340 4.329519 4.153348 14 H 2.753313 2.091975 1.074836 3.981913 3.892103 15 H 3.698580 3.897357 3.987901 1.074872 2.092108 16 H 4.406320 4.154961 4.325947 1.073340 2.091223 6 7 8 9 10 6 C 0.000000 7 H 2.189010 0.000000 8 H 3.035030 2.469081 0.000000 9 H 2.206175 3.525591 2.751345 0.000000 10 H 1.083096 2.865173 3.947147 3.053992 0.000000 11 H 1.084238 2.287418 3.512168 2.466223 1.744484 12 H 2.181192 1.744527 3.054417 3.943440 2.267078 13 H 4.408864 4.152708 2.413636 4.298603 4.916830 14 H 3.702860 3.614437 3.040298 4.453419 3.852832 15 H 2.754586 4.680691 4.463456 3.040258 2.455211 16 H 3.483238 5.275443 4.308229 2.413096 3.694791 11 12 13 14 15 11 H 0.000000 12 H 2.872034 0.000000 13 H 5.270288 3.692351 0.000000 14 H 4.682860 2.450715 1.824703 0.000000 15 H 3.618282 3.835994 4.605919 3.865219 0.000000 16 H 4.153700 4.902064 4.614160 4.595008 1.824741 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): 5.0511093 2.5992674 1.9595365 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 221.1316606927 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= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000003 0.000158 0.000027 Rot= 1.000000 -0.000122 -0.000014 0.000003 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=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) = -231.681646719 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=4699008. 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= 4.21D-02 4.09D-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= 1.30D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-10 5.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 3.25D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000026723 -0.000333336 -0.000164594 2 6 0.000135696 -0.000459483 -0.000086005 3 6 0.001642585 0.000756224 0.000205279 4 6 -0.001648041 0.000781983 0.000126673 5 6 -0.000113638 -0.000516865 -0.000091743 6 6 0.000012504 -0.000295920 -0.000061046 7 1 0.000000658 -0.000023846 -0.000024536 8 1 -0.000086986 -0.000093290 -0.000141648 9 1 0.000093536 -0.000108837 -0.000162048 10 1 -0.000008266 -0.000021854 0.000001527 11 1 0.000006661 -0.000025354 0.000000923 12 1 -0.000004108 -0.000040655 -0.000011155 13 1 0.000156362 0.000058149 0.000025310 14 1 0.000247680 0.000129109 0.000177508 15 1 -0.000253191 0.000141905 0.000192527 16 1 -0.000154730 0.000052070 0.000013027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648041 RMS 0.000402725 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 = 0.000000199 at pt 41 Maximum DWI gradient std dev = 0.061298994 at pt 71 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 10.16470 # 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 0.788691 1.140705 -0.229540 2 6 0 1.397310 -0.062968 0.449368 3 6 0 1.929763 -1.083322 -0.187616 4 6 0 -1.928460 -1.084938 -0.193416 5 6 0 -1.395456 -0.068405 0.449149 6 6 0 -0.791757 1.142431 -0.221465 7 1 0 1.145124 2.043589 0.253797 8 1 0 1.361518 -0.068405 1.524885 9 1 0 -1.354908 -0.082661 1.524430 10 1 0 -1.140598 1.188726 -1.245803 11 1 0 -1.141519 2.039569 0.277141 12 1 0 1.127240 1.172923 -1.257856 13 1 0 2.336096 -1.928288 0.334869 14 1 0 1.974833 -1.120349 -1.260831 15 1 0 -1.978454 -1.113894 -1.266708 16 1 0 -2.330427 -1.934787 0.324507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510020 0.000000 3 C 2.500020 1.315438 0.000000 4 C 3.512507 3.538127 3.858228 0.000000 5 C 2.587096 2.792771 3.534488 1.315417 0.000000 6 C 1.580470 2.587474 3.515935 2.500811 1.510066 7 H 1.084370 2.130593 3.253932 4.408469 3.309566 8 H 2.206374 1.076126 2.070174 3.848357 2.959412 9 H 3.027879 2.954801 3.836859 2.069907 1.076140 10 H 2.181113 3.298684 3.963468 2.626365 2.125604 11 H 2.188697 3.300905 4.404681 3.256262 2.130170 12 H 1.083091 2.124848 2.622994 3.945665 3.289187 13 H 3.483064 2.091375 1.073343 4.379127 4.170935 14 H 2.753699 2.091977 1.074798 4.046767 3.922941 15 H 3.716992 3.930032 4.054570 1.074846 2.092151 16 H 4.415260 4.173167 4.374527 1.073343 2.091193 6 7 8 9 10 6 C 0.000000 7 H 2.188485 0.000000 8 H 3.025303 2.474472 0.000000 9 H 2.205932 3.519319 2.716464 0.000000 10 H 1.083098 2.864283 3.939248 3.055576 0.000000 11 H 1.084341 2.286766 3.502230 2.470855 1.744504 12 H 2.181189 1.744555 3.056048 3.934293 2.267924 13 H 4.418403 4.147384 2.413525 4.294752 4.929675 14 H 3.722161 3.604583 3.040223 4.463367 3.877881 15 H 2.755320 4.694505 4.476768 3.040181 2.450407 16 H 3.483513 5.283174 4.307522 2.412845 3.692952 11 12 13 14 15 11 H 0.000000 12 H 2.873074 0.000000 13 H 5.276459 3.689935 0.000000 14 H 4.697029 2.444897 1.824701 0.000000 15 H 3.609467 3.856805 4.673716 3.953297 0.000000 16 H 4.148644 4.910926 4.666538 4.659600 1.824751 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): 5.0941194 2.5633492 1.9449662 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 220.9132460999 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= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000005 0.000177 0.000034 Rot= 1.000000 -0.000124 -0.000020 0.000004 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=4723174. 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) = -231.681900303 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4698975. 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= 4.22D-02 4.07D-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= 1.30D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-05 7.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-10 5.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 3.29D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000024494 -0.000316245 -0.000164999 2 6 0.000177340 -0.000419644 -0.000100177 3 6 0.001451545 0.000698817 0.000216257 4 6 -0.001457727 0.000734622 0.000116124 5 6 -0.000149526 -0.000496497 -0.000108053 6 6 0.000006016 -0.000268049 -0.000030946 7 1 0.000001137 -0.000022477 -0.000026493 8 1 -0.000063924 -0.000081348 -0.000126832 9 1 0.000071813 -0.000101959 -0.000155251 10 1 -0.000008898 -0.000015022 0.000004906 11 1 0.000008289 -0.000024696 0.000006452 12 1 -0.000006947 -0.000039413 -0.000011843 13 1 0.000141540 0.000056981 0.000026220 14 1 0.000209502 0.000114601 0.000161084 15 1 -0.000215932 0.000131702 0.000182929 16 1 -0.000139735 0.000048628 0.000010622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457727 RMS 0.000362740 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 = 0.000000180 at pt 47 Maximum DWI gradient std dev = 0.063852136 at pt 71 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 10.45519 # 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 0.788216 1.135560 -0.232240 2 6 0 1.398498 -0.065893 0.449123 3 6 0 1.954018 -1.075709 -0.185035 4 6 0 -1.952988 -1.076922 -0.192650 5 6 0 -1.395958 -0.072534 0.448711 6 6 0 -0.791660 1.138188 -0.221595 7 1 0 1.145736 2.039619 0.248336 8 1 0 1.346895 -0.077550 1.523905 9 1 0 -1.337786 -0.096050 1.522984 10 1 0 -1.142736 1.186429 -1.245086 11 1 0 -1.139986 2.034771 0.279230 12 1 0 1.125738 1.164962 -1.260980 13 1 0 2.363170 -1.918261 0.339154 14 1 0 2.016719 -1.105831 -1.257541 15 1 0 -2.022521 -1.096153 -1.265053 16 1 0 -2.356719 -1.925827 0.325454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510029 0.000000 3 C 2.500207 1.315480 0.000000 4 C 3.522902 3.559004 3.907013 0.000000 5 C 2.587238 2.794464 3.553918 1.315454 0.000000 6 C 1.579914 2.587753 3.527240 2.501246 1.510078 7 H 1.084480 2.130114 3.247522 4.416943 3.310824 8 H 2.206309 1.076083 2.070120 3.851562 2.946067 9 H 3.019529 2.939615 3.835757 2.069778 1.076104 10 H 2.181059 3.300988 3.978802 2.624288 2.125572 11 H 2.188183 3.299326 4.411744 3.250581 2.129549 12 H 1.083094 2.124583 2.619983 3.955493 3.288372 13 H 3.483216 2.091400 1.073346 4.429434 4.189243 14 H 2.753960 2.091978 1.074760 4.110158 3.952893 15 H 3.734634 3.962728 4.120645 1.074827 2.092215 16 H 4.424220 4.192410 4.423318 1.073345 2.091159 6 7 8 9 10 6 C 0.000000 7 H 2.187903 0.000000 8 H 3.016323 2.479908 0.000000 9 H 2.205709 3.514782 2.684745 0.000000 10 H 1.083104 2.862752 3.932329 3.056960 0.000000 11 H 1.084444 2.285936 3.492233 2.475166 1.744486 12 H 2.181158 1.744551 3.057503 3.925501 2.268632 13 H 4.428235 4.141884 2.413435 4.291734 4.943712 14 H 3.741095 3.594459 3.040143 4.472547 3.903430 15 H 2.756103 4.707576 4.490969 3.040102 2.446345 16 H 3.483799 5.291304 4.309196 2.412547 3.691407 11 12 13 14 15 11 H 0.000000 12 H 2.874425 0.000000 13 H 5.282249 3.687536 0.000000 14 H 4.710608 2.439335 1.824693 0.000000 15 H 3.600884 3.876106 4.741690 4.039259 0.000000 16 H 4.143538 4.919070 4.719915 4.722841 1.824762 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): 5.1392674 2.5275518 1.9301333 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 220.6903086554 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= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000007 0.000193 0.000039 Rot= 1.000000 -0.000126 -0.000029 0.000007 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=4723159. 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) = -231.682125576 A.U. after 10 cycles NFock= 10 Conv=0.34D-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=4698954. 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= 4.22D-02 4.05D-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= 1.30D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-10 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 3.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000023804 -0.000300188 -0.000175271 2 6 0.000208931 -0.000374289 -0.000108524 3 6 0.001266227 0.000637630 0.000229840 4 6 -0.001272943 0.000688904 0.000097490 5 6 -0.000172942 -0.000480669 -0.000119589 6 6 -0.000001140 -0.000235476 0.000004831 7 1 0.000001882 -0.000021523 -0.000031160 8 1 -0.000044336 -0.000068505 -0.000110309 9 1 0.000053997 -0.000096747 -0.000151402 10 1 -0.000010188 -0.000007238 0.000010182 11 1 0.000010701 -0.000024796 0.000013085 12 1 -0.000010837 -0.000040101 -0.000012745 13 1 0.000126145 0.000056304 0.000027608 14 1 0.000174583 0.000099390 0.000143035 15 1 -0.000182109 0.000122993 0.000175831 16 1 -0.000124168 0.000044311 0.000007097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272943 RMS 0.000324380 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 = 0.000000166 at pt 47 Maximum DWI gradient std dev = 0.067308928 at pt 71 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 10.74566 # 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 0.787643 1.130009 -0.235601 2 6 0 1.400366 -0.068499 0.448787 3 6 0 1.978064 -1.068059 -0.181893 4 6 0 -1.977460 -1.068629 -0.192284 5 6 0 -1.396754 -0.077037 0.448072 6 6 0 -0.791681 1.134034 -0.220948 7 1 0 1.146824 2.035736 0.240834 8 1 0 1.334439 -0.085486 1.522667 9 1 0 -1.321428 -0.110656 1.520975 10 1 0 -1.145799 1.185761 -1.243233 11 1 0 -1.137742 2.029577 0.283521 12 1 0 1.123123 1.155452 -1.265122 13 1 0 2.390770 -1.907613 0.344324 14 1 0 2.056843 -1.092098 -1.253451 15 1 0 -2.066049 -1.077351 -1.263409 16 1 0 -2.383094 -1.916837 0.325478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510045 0.000000 3 C 2.500297 1.315527 0.000000 4 C 3.532942 3.580634 3.955538 0.000000 5 C 2.587655 2.797133 3.573287 1.315496 0.000000 6 C 1.579397 2.588378 3.538676 2.501722 1.510097 7 H 1.084594 2.129633 3.240864 4.425587 3.313087 8 H 2.206336 1.076036 2.070079 3.856981 2.935003 9 H 3.012140 2.925667 3.834453 2.069624 1.076069 10 H 2.180970 3.304399 3.995581 2.622675 2.125593 11 H 2.187651 3.297154 4.418167 3.245057 2.128846 12 H 1.083101 2.124241 2.616927 3.963727 3.286920 13 H 3.483313 2.091447 1.073350 4.480321 4.207981 14 H 2.754024 2.091968 1.074719 4.171598 3.981565 15 H 3.751317 3.995676 4.186241 1.074817 2.092307 16 H 4.433018 4.212615 4.471862 1.073347 2.091115 6 7 8 9 10 6 C 0.000000 7 H 2.187261 0.000000 8 H 3.007957 2.485533 0.000000 9 H 2.205489 3.512553 2.655987 0.000000 10 H 1.083116 2.860250 3.926557 3.058167 0.000000 11 H 1.084548 2.284972 3.481472 2.479037 1.744439 12 H 2.181108 1.744525 3.058814 3.916784 2.269230 13 H 4.438371 4.136196 2.413395 4.288820 4.959498 14 H 3.759763 3.583905 3.040060 4.480333 3.930098 15 H 2.756983 4.719810 4.506587 3.040025 2.443142 16 H 3.484105 5.300030 4.313602 2.412185 3.690239 11 12 13 14 15 11 H 0.000000 12 H 2.876438 0.000000 13 H 5.287301 3.685052 0.000000 14 H 4.723612 2.433814 1.824679 0.000000 15 H 3.592735 3.893100 4.810132 4.122930 0.000000 16 H 4.138459 4.925700 4.773910 4.783958 1.824778 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): 5.1863885 2.4921160 1.9151676 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 220.4647947670 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= 8.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000011 0.000207 0.000043 Rot= 1.000000 -0.000127 -0.000045 0.000011 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=4723078. 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) = -231.682324351 A.U. after 10 cycles NFock= 10 Conv=0.43D-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=4698858. 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= 4.23D-02 4.04D-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= 1.29D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-05 7.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-10 5.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 3.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000025430 -0.000286403 -0.000201212 2 6 0.000231667 -0.000319453 -0.000111354 3 6 0.001088473 0.000570717 0.000250009 4 6 -0.001095334 0.000647003 0.000067142 5 6 -0.000183441 -0.000472955 -0.000127427 6 6 -0.000009728 -0.000195313 0.000051632 7 1 0.000002552 -0.000022166 -0.000040549 8 1 -0.000027804 -0.000053741 -0.000091084 9 1 0.000039873 -0.000094046 -0.000153237 10 1 -0.000012128 0.000002494 0.000019737 11 1 0.000014974 -0.000027101 0.000021486 12 1 -0.000016955 -0.000043753 -0.000013020 13 1 0.000110359 0.000056774 0.000029851 14 1 0.000142864 0.000082662 0.000122543 15 1 -0.000151664 0.000116566 0.000173784 16 1 -0.000108277 0.000038714 0.000001697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095334 RMS 0.000288406 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 = 0.000000161 at pt 13 Maximum DWI gradient std dev = 0.072311206 at pt 71 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 11.03607 # 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 0.786873 1.123906 -0.240175 2 6 0 1.402983 -0.070480 0.448419 3 6 0 2.001570 -1.060537 -0.177855 4 6 0 -2.001660 -1.060044 -0.192701 5 6 0 -1.397613 -0.082145 0.447203 6 6 0 -0.791890 1.130210 -0.218958 7 1 0 1.148813 2.032147 0.229627 8 1 0 1.324647 -0.091176 1.521349 9 1 0 -1.305247 -0.127325 1.518320 10 1 0 -1.150548 1.187973 -1.239363 11 1 0 -1.134294 2.023817 0.291637 12 1 0 1.118575 1.143178 -1.271072 13 1 0 2.418689 -1.896225 0.351044 14 1 0 2.094392 -1.080011 -1.248332 15 1 0 -2.109166 -1.056910 -1.262129 16 1 0 -2.409000 -1.908165 0.323868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510070 0.000000 3 C 2.500234 1.315576 0.000000 4 C 3.542288 3.603035 4.003258 0.000000 5 C 2.588247 2.800620 3.591990 1.315537 0.000000 6 C 1.578918 2.589308 3.550280 2.502289 1.510125 7 H 1.084719 2.129205 3.233873 4.434578 3.316904 8 H 2.206489 1.075985 2.070068 3.865358 2.926529 9 H 3.005802 2.912461 3.831832 2.069433 1.076041 10 H 2.180844 3.309506 4.014779 2.621731 2.125734 11 H 2.187132 3.293697 4.423496 3.239924 2.128054 12 H 1.083119 2.123794 2.613650 3.968997 3.284065 13 H 3.483325 2.091527 1.073357 4.531483 4.226617 14 H 2.753768 2.091928 1.074671 4.229940 4.008076 15 H 3.766615 4.029169 4.251331 1.074822 2.092437 16 H 4.441307 4.233653 4.519218 1.073350 2.091044 6 7 8 9 10 6 C 0.000000 7 H 2.186560 0.000000 8 H 3.000030 2.491579 0.000000 9 H 2.205237 3.513753 2.630144 0.000000 10 H 1.083143 2.856155 3.922288 3.059209 0.000000 11 H 1.084658 2.283964 3.468686 2.482215 1.744380 12 H 2.181052 1.744499 3.060018 3.907659 2.269787 13 H 4.448823 4.130307 2.413451 4.284768 4.978064 14 H 3.778268 3.572675 3.039973 4.485479 3.958973 15 H 2.758064 4.730966 4.524540 3.039953 2.441099 16 H 3.484456 5.309706 4.321520 2.411718 3.689643 11 12 13 14 15 11 H 0.000000 12 H 2.879758 0.000000 13 H 5.290931 3.682326 0.000000 14 H 4.735997 2.428025 1.824659 0.000000 15 H 3.585449 3.906249 4.879369 4.203644 0.000000 16 H 4.133570 4.929332 4.827780 4.841301 1.824808 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): 5.2349762 2.4575092 1.9003063 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 220.2404326784 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= 8.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000019 0.000216 0.000047 Rot= 1.000000 -0.000127 -0.000072 0.000019 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=4723078. 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) = -231.682499525 A.U. after 10 cycles NFock= 10 Conv=0.54D-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=4698858. 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= 4.23D-02 4.03D-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= 1.29D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-10 5.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.41D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000030590 -0.000276458 -0.000254376 2 6 0.000247672 -0.000245710 -0.000107782 3 6 0.000922280 0.000493136 0.000283046 4 6 -0.000928698 0.000611399 0.000017306 5 6 -0.000179918 -0.000477815 -0.000132144 6 6 -0.000021435 -0.000141403 0.000118825 7 1 0.000001634 -0.000028206 -0.000059380 8 1 -0.000013799 -0.000034769 -0.000066945 9 1 0.000029289 -0.000094990 -0.000164966 10 1 -0.000013888 0.000015715 0.000039957 11 1 0.000023925 -0.000035907 0.000031767 12 1 -0.000028211 -0.000052480 -0.000009116 13 1 0.000094347 0.000059930 0.000033319 14 1 0.000114383 0.000062598 0.000097446 15 1 -0.000124651 0.000113493 0.000180320 16 1 -0.000092341 0.000031467 -0.000007278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928698 RMS 0.000256785 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 = 0.000000162 at pt 11 Maximum DWI gradient std dev = 0.079918715 at pt 190 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 = 0.29020 NET REACTION COORDINATE UP TO THIS POINT = 11.32628 # 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 0.785721 1.117064 -0.246871 2 6 0 1.406480 -0.071243 0.448119 3 6 0 2.023668 -1.053545 -0.172379 4 6 0 -2.024921 -1.051255 -0.194568 5 6 0 -1.398151 -0.088196 0.446049 6 6 0 -0.792388 1.127187 -0.214628 7 1 0 1.152387 2.029237 0.211881 8 1 0 1.318663 -0.092634 1.520252 9 1 0 -1.288515 -0.147319 1.514840 10 1 0 -1.158238 1.195281 -1.231906 11 1 0 -1.128762 2.017230 0.306374 12 1 0 1.110656 1.126133 -1.280112 13 1 0 2.446291 -1.884006 0.360392 14 1 0 2.127387 -1.071305 -1.241828 15 1 0 -2.151521 -1.034095 -1.261796 16 1 0 -2.433209 -1.900530 0.319364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510108 0.000000 3 C 2.499921 1.315620 0.000000 4 C 3.550218 3.626014 4.048650 0.000000 5 C 2.588838 2.804682 3.608766 1.315566 0.000000 6 C 1.578471 2.590461 3.561958 2.503028 1.510165 7 H 1.084876 2.128940 3.226504 4.444088 3.323191 8 H 2.206835 1.075936 2.070116 3.878030 2.921474 9 H 3.000791 2.899428 3.826030 2.069171 1.076025 10 H 2.180685 3.317279 4.037863 2.621857 2.126124 11 H 2.186692 3.287744 4.426814 3.235683 2.127181 12 H 1.083168 2.123205 2.609915 3.968787 3.278466 13 H 3.483200 2.091654 1.073369 4.581832 4.244055 14 H 2.752992 2.091830 1.074614 4.282384 4.030490 15 H 3.779543 4.063283 4.315022 1.074848 2.092613 16 H 4.448370 4.255124 4.563216 1.073355 2.090921 6 7 8 9 10 6 C 0.000000 7 H 2.185807 0.000000 8 H 2.992375 2.498363 0.000000 9 H 2.204897 3.520384 2.607757 0.000000 10 H 1.083207 2.849384 3.920221 3.060091 0.000000 11 H 1.084789 2.283137 3.451799 2.484188 1.744355 12 H 2.181017 1.744529 3.061160 3.897366 2.270460 13 H 4.459481 4.124283 2.413677 4.277570 5.001005 14 H 3.796524 3.560513 3.039888 4.485683 3.991596 15 H 2.759519 4.740415 4.546243 3.039878 2.440824 16 H 3.484897 5.320819 4.334416 2.411065 3.689990 11 12 13 14 15 11 H 0.000000 12 H 2.885478 0.000000 13 H 5.291840 3.679146 0.000000 14 H 4.747471 2.421557 1.824635 0.000000 15 H 3.579913 3.912636 4.949113 4.279116 0.000000 16 H 4.129237 4.927270 4.879700 4.891213 1.824863 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): 5.2834253 2.4248705 1.8861092 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 220.0257959698 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= 8.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000032 0.000214 0.000050 Rot= 1.000000 -0.000123 -0.000119 0.000032 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=4723051. 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) = -231.682657221 A.U. after 10 cycles NFock= 10 Conv=0.60D-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=4698826. 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= 4.24D-02 4.02D-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= 1.29D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 6.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.44D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000041108 -0.000269987 -0.000356386 2 6 0.000259200 -0.000134793 -0.000094145 3 6 0.000777138 0.000395758 0.000337247 4 6 -0.000783997 0.000582581 -0.000066667 5 6 -0.000157341 -0.000497848 -0.000132522 6 6 -0.000039613 -0.000060415 0.000220628 7 1 -0.000006159 -0.000050989 -0.000098157 8 1 -0.000001684 -0.000007309 -0.000037479 9 1 0.000022970 -0.000100602 -0.000191975 10 1 -0.000011672 0.000034133 0.000087387 11 1 0.000044701 -0.000063271 0.000040770 12 1 -0.000051565 -0.000069992 0.000011206 13 1 0.000078329 0.000068718 0.000037641 14 1 0.000089447 0.000036054 0.000067147 15 1 -0.000102219 0.000114828 0.000198875 16 1 -0.000076426 0.000023135 -0.000023570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783997 RMS 0.000235160 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 = 0.000000179 at pt 11 Maximum DWI gradient std dev = 0.092598493 at pt 190 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 = 0.28956 NET REACTION COORDINATE UP TO THIS POINT = 11.61584 # 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 0.783942 1.109466 -0.256571 2 6 0 1.410908 -0.069970 0.448018 3 6 0 2.042520 -1.047831 -0.165014 4 6 0 -2.045632 -1.042682 -0.198640 5 6 0 -1.397869 -0.095377 0.444561 6 6 0 -0.793231 1.125628 -0.206847 7 1 0 1.158111 2.027496 0.184621 8 1 0 1.318155 -0.087198 1.519790 9 1 0 -1.270903 -0.171469 1.510345 10 1 0 -1.170040 1.210153 -1.219024 11 1 0 -1.120092 2.009611 0.330643 12 1 0 1.097738 1.102368 -1.293384 13 1 0 2.471868 -1.871237 0.373345 14 1 0 2.152215 -1.068549 -1.233765 15 1 0 -2.191248 -1.008809 -1.263079 16 1 0 -2.453396 -1.895094 0.310525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510167 0.000000 3 C 2.499267 1.315657 0.000000 4 C 3.555501 3.648562 4.088294 0.000000 5 C 2.589118 2.808895 3.621468 1.315557 0.000000 6 C 1.578040 2.591628 3.573117 2.504025 1.510223 7 H 1.085095 2.129002 3.219016 4.453858 3.332746 8 H 2.207452 1.075915 2.070286 3.896282 2.921125 9 H 2.997528 2.886339 3.814920 2.068780 1.076013 10 H 2.180481 3.328519 4.065707 2.623568 2.126930 11 H 2.186419 3.277865 4.426709 3.233150 2.126291 12 H 1.083282 2.122483 2.605607 3.959858 3.268502 13 H 3.482884 2.091835 1.073390 4.628334 4.258358 14 H 2.751514 2.091671 1.074565 4.323664 4.045607 15 H 3.788390 4.096926 4.374021 1.074886 2.092807 16 H 4.453014 4.275842 4.599701 1.073372 2.090713 6 7 8 9 10 6 C 0.000000 7 H 2.185029 0.000000 8 H 2.984991 2.506036 0.000000 9 H 2.204400 3.534558 2.590446 0.000000 10 H 1.083342 2.838759 3.921139 3.060802 0.000000 11 H 1.084971 2.282949 3.428662 2.484260 1.744447 12 H 2.181024 1.744708 3.062286 3.885101 2.271555 13 H 4.469753 4.118458 2.414164 4.265011 5.029323 14 H 3.813741 3.547612 3.039863 4.478016 4.028656 15 H 2.761502 4.746914 4.572705 3.039746 2.443072 16 H 3.485481 5.333437 4.353780 2.410133 3.691759 11 12 13 14 15 11 H 0.000000 12 H 2.894706 0.000000 13 H 5.288193 3.675397 0.000000 14 H 4.757146 2.414199 1.824634 0.000000 15 H 3.577455 3.908377 5.016603 4.343972 0.000000 16 H 4.126115 4.916081 4.925722 4.927439 1.824953 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): 5.3278441 2.3966226 1.8737715 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 219.8391840866 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= 8.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000050 0.000186 0.000051 Rot= 1.000000 -0.000109 -0.000186 0.000052 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=4723024. 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) = -231.682811407 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4698794. 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= 4.25D-02 4.03D-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= 1.28D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 6.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.47D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000059963 -0.000263295 -0.000531271 2 6 0.000271880 0.000028723 -0.000065305 3 6 0.000667078 0.000276458 0.000416692 4 6 -0.000685873 0.000553221 -0.000199600 5 6 -0.000104944 -0.000524911 -0.000125609 6 6 -0.000067447 0.000062863 0.000369475 7 1 -0.000030639 -0.000109367 -0.000170058 8 1 0.000010930 0.000032430 -0.000017116 9 1 0.000024046 -0.000110126 -0.000230142 10 1 0.000002067 0.000057194 0.000186089 11 1 0.000087688 -0.000128106 0.000039634 12 1 -0.000096807 -0.000099336 0.000070206 13 1 0.000063846 0.000085188 0.000040847 14 1 0.000066923 0.000001372 0.000046580 15 1 -0.000088864 0.000119963 0.000221696 16 1 -0.000059921 0.000017728 -0.000052118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685873 RMS 0.000236612 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 = 0.000000251 at pt 11 Maximum DWI gradient std dev = 0.128649630 at pt 36 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 = 0.28865 NET REACTION COORDINATE UP TO THIS POINT = 11.90449 # 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 0.781422 1.101508 -0.268907 2 6 0 1.415975 -0.066388 0.448154 3 6 0 2.056512 -1.043963 -0.156124 4 6 0 -2.062154 -1.034945 -0.204897 5 6 0 -1.396574 -0.103262 0.442793 6 6 0 -0.794234 1.125747 -0.195722 7 1 0 1.165378 2.026907 0.148454 8 1 0 1.323505 -0.074146 1.520104 9 1 0 -1.253149 -0.198486 1.504910 10 1 0 -1.185259 1.232259 -1.200597 11 1 0 -1.108119 2.001074 0.363633 12 1 0 1.079837 1.072624 -1.310038 13 1 0 2.493431 -1.858691 0.389339 14 1 0 2.166487 -1.072840 -1.224655 15 1 0 -2.225651 -0.982544 -1.265998 16 1 0 -2.467725 -1.892512 0.297376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510237 0.000000 3 C 2.498323 1.315709 0.000000 4 C 3.557309 3.669054 4.118965 0.000000 5 C 2.588755 2.812796 3.628694 1.315497 0.000000 6 C 1.577541 2.592448 3.582731 2.505253 1.510291 7 H 1.085347 2.129438 3.212029 4.462820 3.344825 8 H 2.208297 1.075959 2.070649 3.919368 2.925795 9 H 2.995979 2.873744 3.798383 2.068234 1.075979 10 H 2.180132 3.342347 4.096485 2.626894 2.128145 11 H 2.186250 3.263831 4.422362 3.232773 2.125489 12 H 1.083439 2.121692 2.601029 3.941483 3.253880 13 H 3.482390 2.092061 1.073411 4.667444 4.268082 14 H 2.749481 2.091531 1.074563 4.350029 4.051650 15 H 3.792090 4.127844 4.424083 1.074901 2.092958 16 H 4.454412 4.294251 4.625410 1.073400 2.090437 6 7 8 9 10 6 C 0.000000 7 H 2.184177 0.000000 8 H 2.978023 2.514131 0.000000 9 H 2.203712 3.555506 2.579697 0.000000 10 H 1.083522 2.824341 3.924641 3.061275 0.000000 11 H 1.085173 2.283804 3.399523 2.482259 1.744662 12 H 2.180978 1.745043 3.063358 3.870720 2.273350 13 H 4.478606 4.113347 2.414945 4.247074 5.061090 14 H 3.828623 3.534979 3.040018 4.461942 4.067956 15 H 2.763934 4.749374 4.602614 3.039479 2.447865 16 H 3.486202 5.346351 4.378920 2.408954 3.694974 11 12 13 14 15 11 H 0.000000 12 H 2.906948 0.000000 13 H 5.279168 3.671340 0.000000 14 H 4.763890 2.406473 1.824672 0.000000 15 H 3.578624 3.892544 5.077155 4.393261 0.000000 16 H 4.124674 4.894998 4.962124 4.946146 1.825042 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): 5.3641896 2.3749676 1.8644549 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 219.7001771484 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= 8.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000068 0.000127 0.000050 Rot= 1.000000 -0.000081 -0.000247 0.000071 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=4723024. 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) = -231.682985106 A.U. after 10 cycles NFock= 10 Conv=0.84D-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=4698794. 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= 4.26D-02 4.05D-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= 1.27D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 5.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.49D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000094329 -0.000270113 -0.000763937 2 6 0.000304202 0.000215292 -0.000029404 3 6 0.000588038 0.000168760 0.000517644 4 6 -0.000649002 0.000522744 -0.000367136 5 6 -0.000025078 -0.000552581 -0.000117847 6 6 -0.000097061 0.000204608 0.000564526 7 1 -0.000066475 -0.000190137 -0.000262865 8 1 0.000029703 0.000078642 -0.000031202 9 1 0.000035378 -0.000122913 -0.000253752 10 1 0.000022124 0.000082138 0.000314840 11 1 0.000144820 -0.000215751 0.000033130 12 1 -0.000156872 -0.000136607 0.000153858 13 1 0.000055383 0.000103543 0.000044293 14 1 0.000041802 -0.000034759 0.000064712 15 1 -0.000089614 0.000127839 0.000222858 16 1 -0.000043019 0.000019297 -0.000089718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763937 RMS 0.000270575 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 = 0.000000416 at pt 9 Maximum DWI gradient std dev = 0.156467870 at pt 26 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 = 0.28900 NET REACTION COORDINATE UP TO THIS POINT = 12.19349 # 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 0.778235 1.093534 -0.282579 2 6 0 1.421301 -0.061088 0.448387 3 6 0 2.066203 -1.041638 -0.146530 4 6 0 -2.074774 -1.028137 -0.212522 5 6 0 -1.394572 -0.111219 0.440865 6 6 0 -0.795093 1.126981 -0.182537 7 1 0 1.172792 2.026763 0.107076 8 1 0 1.333066 -0.055617 1.520796 9 1 0 -1.236097 -0.226253 1.498810 10 1 0 -1.201844 1.258504 -1.178317 11 1 0 -1.093627 1.991804 0.401315 12 1 0 1.058569 1.039633 -1.327858 13 1 0 2.511028 -1.846743 0.406794 14 1 0 2.172128 -1.082442 -1.215111 15 1 0 -2.254464 -0.956757 -1.269878 16 1 0 -2.477039 -1.892103 0.281434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510297 0.000000 3 C 2.497264 1.315789 0.000000 4 C 3.556129 3.687075 4.141524 0.000000 5 C 2.587642 2.816330 3.631484 1.315419 0.000000 6 C 1.576861 2.592678 3.590434 2.506594 1.510345 7 H 1.085552 2.130111 3.205867 4.470038 3.357639 8 H 2.209195 1.076047 2.071159 3.945068 2.934170 9 H 2.995450 2.862244 3.778516 2.067620 1.075916 10 H 2.179513 3.356841 4.127393 2.631253 2.129562 11 H 2.185971 3.246760 4.414343 3.234113 2.124814 12 H 1.083559 2.120898 2.596642 3.916310 3.235853 13 H 3.481815 2.092319 1.073421 4.699282 4.273982 14 H 2.747258 2.091442 1.074593 4.363978 4.050541 15 H 3.791533 4.155227 4.465118 1.074889 2.093082 16 H 4.452970 4.310167 4.641927 1.073427 2.090144 6 7 8 9 10 6 C 0.000000 7 H 2.183129 0.000000 8 H 2.971353 2.522022 0.000000 9 H 2.202875 3.579910 2.574918 0.000000 10 H 1.083662 2.807375 3.929109 3.061485 0.000000 11 H 1.085322 2.285706 3.366602 2.478824 1.744900 12 H 2.180700 1.745425 3.064269 3.854610 2.275904 13 H 4.485620 4.109107 2.415932 4.226043 5.093188 14 H 3.840854 3.523352 3.040326 4.440093 4.106711 15 H 2.766594 4.747997 4.633604 3.039135 2.454338 16 H 3.486987 5.358094 4.407448 2.407695 3.699097 11 12 13 14 15 11 H 0.000000 12 H 2.920380 0.000000 13 H 5.265739 3.667400 0.000000 14 H 4.767492 2.399152 1.824715 0.000000 15 H 3.582518 3.868479 5.129642 4.428715 0.000000 16 H 4.124673 4.866767 4.989848 4.950752 1.825097 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): 5.3929184 2.3591984 1.8579771 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 219.6089982715 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= 8.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000078 0.000062 0.000051 Rot= 1.000000 -0.000053 -0.000280 0.000082 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=4722996. 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) = -231.683199400 A.U. after 10 cycles NFock= 10 Conv=0.87D-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=4698756. 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= 4.27D-02 4.08D-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= 1.26D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-05 7.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-10 5.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.49D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000150977 -0.000318609 -0.001005441 2 6 0.000366662 0.000383539 -0.000006237 3 6 0.000522906 0.000102880 0.000637878 4 6 -0.000649132 0.000516399 -0.000535930 5 6 0.000055198 -0.000598607 -0.000123107 6 6 -0.000112240 0.000313865 0.000793267 7 1 -0.000092127 -0.000248958 -0.000344987 8 1 0.000055192 0.000122263 -0.000066174 9 1 0.000051957 -0.000141285 -0.000255654 10 1 0.000030602 0.000108798 0.000414879 11 1 0.000192288 -0.000281041 0.000043001 12 1 -0.000209771 -0.000175111 0.000209652 13 1 0.000054720 0.000117920 0.000053672 14 1 0.000013378 -0.000065852 0.000109564 15 1 -0.000099733 0.000140695 0.000201481 16 1 -0.000028923 0.000023104 -0.000125863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005441 RMS 0.000324195 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 = 0.000000577 at pt 11 Maximum DWI gradient std dev = 0.148706483 at pt 26 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 = 0.28987 NET REACTION COORDINATE UP TO THIS POINT = 12.48336 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774499 1.085589 -0.296692 2 6 0 1.426740 -0.054728 0.448559 3 6 0 2.073081 -1.040249 -0.136700 4 6 0 -2.084768 -1.021940 -0.220843 5 6 0 -1.392230 -0.118979 0.438853 6 6 0 -0.795644 1.128698 -0.168319 7 1 0 1.179472 2.026429 0.063270 8 1 0 1.345176 -0.033835 1.521400 9 1 0 -1.219959 -0.253775 1.492232 10 1 0 -1.218432 1.286412 -1.153663 11 1 0 -1.077353 1.981842 0.440710 12 1 0 1.035281 1.005271 -1.345406 13 1 0 2.525935 -1.835214 0.424717 14 1 0 2.172282 -1.095232 -1.205319 15 1 0 -2.279180 -0.931737 -1.274133 16 1 0 -2.483205 -1.892867 0.263949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510344 0.000000 3 C 2.496217 1.315878 0.000000 4 C 3.552863 3.703280 4.158741 0.000000 5 C 2.585870 2.819718 3.631581 1.315350 0.000000 6 C 1.575972 2.592301 3.596514 2.507955 1.510387 7 H 1.085705 2.130916 3.200474 4.475325 3.370088 8 H 2.210031 1.076140 2.071717 3.971936 2.944919 9 H 2.995331 2.851997 3.757137 2.067026 1.075850 10 H 2.178647 3.370861 4.157117 2.636130 2.131065 11 H 2.185494 3.227717 4.403597 3.236548 2.124288 12 H 1.083633 2.120177 2.592711 3.887020 3.215637 13 H 3.481242 2.092588 1.073422 4.726176 4.277578 14 H 2.745065 2.091362 1.074621 4.370016 4.045011 15 H 3.788134 4.179791 4.499746 1.074873 2.093222 16 H 4.449512 4.324408 4.652657 1.073448 2.089856 6 7 8 9 10 6 C 0.000000 7 H 2.181889 0.000000 8 H 2.964750 2.529484 0.000000 9 H 2.201977 3.605348 2.574712 0.000000 10 H 1.083755 2.788996 3.933332 3.061525 0.000000 11 H 1.085417 2.288604 3.331589 2.474675 1.745151 12 H 2.180150 1.745831 3.065021 3.837120 2.279260 13 H 4.491030 4.105592 2.416996 4.203839 5.124072 14 H 3.850951 3.512799 3.040669 4.414990 4.143892 15 H 2.769313 4.743593 4.664460 3.038808 2.461684 16 H 3.487775 5.368087 4.437756 2.406469 3.703659 11 12 13 14 15 11 H 0.000000 12 H 2.933790 0.000000 13 H 5.249176 3.663842 0.000000 14 H 4.768430 2.392594 1.824736 0.000000 15 H 3.588038 3.839626 5.176050 4.454996 0.000000 16 H 4.125655 4.834146 5.012050 4.946568 1.825128 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): 5.4168331 2.3472861 1.8534711 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 219.5528562754 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= 8.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000083 0.000009 0.000054 Rot= 1.000000 -0.000032 -0.000293 0.000087 Ang= -0.04 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=4722996. 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) = -231.683464448 A.U. after 10 cycles NFock= 10 Conv=0.68D-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=4698756. 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= 4.28D-02 4.11D-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= 1.25D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 5.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-10 5.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 3.48D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000226856 -0.000404886 -0.001230621 2 6 0.000446736 0.000534329 -0.000001029 3 6 0.000470204 0.000067542 0.000768947 4 6 -0.000663832 0.000542859 -0.000693296 5 6 0.000120563 -0.000664469 -0.000140366 6 6 -0.000108627 0.000381325 0.001034954 7 1 -0.000105880 -0.000280917 -0.000409177 8 1 0.000082562 0.000162307 -0.000098114 9 1 0.000067800 -0.000163846 -0.000251922 10 1 0.000027978 0.000134876 0.000479534 11 1 0.000226532 -0.000318661 0.000068059 12 1 -0.000250607 -0.000211424 0.000231797 13 1 0.000058759 0.000130280 0.000068158 14 1 -0.000014072 -0.000093102 0.000153594 15 1 -0.000111969 0.000158405 0.000177031 16 1 -0.000019291 0.000025383 -0.000157548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230621 RMS 0.000383710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000578 at pt 15 Maximum DWI gradient std dev = 0.131462826 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29027 NET REACTION COORDINATE UP TO THIS POINT = 12.77363 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770295 1.077623 -0.310844 2 6 0 1.432278 -0.047691 0.448570 3 6 0 2.078254 -1.039367 -0.126801 4 6 0 -2.093154 -1.016043 -0.229517 5 6 0 -1.389763 -0.126509 0.436792 6 6 0 -0.795839 1.130505 -0.153590 7 1 0 1.185050 2.025566 0.018417 8 1 0 1.358911 -0.010046 1.521640 9 1 0 -1.204651 -0.280843 1.485238 10 1 0 -1.234433 1.314687 -1.127443 11 1 0 -1.059739 1.971177 0.480373 12 1 0 1.010695 0.970410 -1.362073 13 1 0 2.539229 -1.823826 0.442723 14 1 0 2.169065 -1.109934 -1.195270 15 1 0 -2.301168 -0.907266 -1.278436 16 1 0 -2.487592 -1.894147 0.245535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510385 0.000000 3 C 2.495251 1.315963 0.000000 4 C 3.548153 3.718357 4.172738 0.000000 5 C 2.583553 2.823166 3.630164 1.315294 0.000000 6 C 1.574897 2.591379 3.601315 2.509274 1.510423 7 H 1.085832 2.131794 3.195733 4.478781 3.381735 8 H 2.210767 1.076233 2.072272 3.999417 2.957308 9 H 2.995289 2.842962 3.735170 2.066481 1.075790 10 H 2.177606 3.383968 4.185302 2.641208 2.132605 11 H 2.184831 3.207333 4.390789 3.239656 2.123935 12 H 1.083683 2.119597 2.589359 3.855198 3.193954 13 H 3.480718 2.092853 1.073421 4.750094 4.279942 14 H 2.743023 2.091274 1.074640 4.371271 4.036832 15 H 3.782843 4.202385 4.530237 1.074864 2.093381 16 H 4.444638 4.337742 4.660068 1.073463 2.089582 6 7 8 9 10 6 C 0.000000 7 H 2.180515 0.000000 8 H 2.958073 2.536458 0.000000 9 H 2.201088 3.630670 2.578082 0.000000 10 H 1.083826 2.769882 3.936749 3.061488 0.000000 11 H 1.085487 2.292475 3.295352 2.470293 1.745443 12 H 2.179364 1.746284 3.065672 3.818452 2.283457 13 H 4.495146 4.102640 2.418059 4.181420 5.153272 14 H 3.859446 3.503239 3.041003 4.387993 4.179377 15 H 2.771967 4.736776 4.694848 3.038527 2.469372 16 H 3.488531 5.376248 4.469214 2.405318 3.708382 11 12 13 14 15 11 H 0.000000 12 H 2.946666 0.000000 13 H 5.230300 3.660801 0.000000 14 H 4.767201 2.386939 1.824742 0.000000 15 H 3.594439 3.808030 5.218420 4.475598 0.000000 16 H 4.127305 4.798760 5.031179 4.937142 1.825150 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): 5.4382021 2.3376876 1.8502439 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 219.5204028474 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= 8.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000086 -0.000032 0.000060 Rot= 1.000000 -0.000017 -0.000296 0.000089 Ang= -0.04 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=4723051. 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) = -231.683781780 A.U. after 10 cycles NFock= 10 Conv=0.51D-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=4698826. 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= 4.29D-02 4.14D-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 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-05 7.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 5.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-10 5.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-12 3.45D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000314899 -0.000510771 -0.001429844 2 6 0.000532780 0.000675221 -0.000010400 3 6 0.000430955 0.000048538 0.000899000 4 6 -0.000686107 0.000592553 -0.000836689 5 6 0.000170135 -0.000737157 -0.000162470 6 6 -0.000088883 0.000415330 0.001269772 7 1 -0.000114776 -0.000298705 -0.000459695 8 1 0.000109041 0.000199356 -0.000123657 9 1 0.000080945 -0.000187186 -0.000250522 10 1 0.000021515 0.000157322 0.000523641 11 1 0.000252904 -0.000341003 0.000097616 12 1 -0.000282977 -0.000243969 0.000236910 13 1 0.000064793 0.000142745 0.000083923 14 1 -0.000038535 -0.000117733 0.000190665 15 1 -0.000123398 0.000178495 0.000157649 16 1 -0.000013493 0.000026964 -0.000185898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429844 RMS 0.000442876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000481 at pt 11 Maximum DWI gradient std dev = 0.110390161 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 13.06404 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765673 1.069583 -0.324866 2 6 0 1.437939 -0.040170 0.448360 3 6 0 2.082385 -1.038746 -0.116879 4 6 0 -2.100570 -1.010230 -0.238383 5 6 0 -1.387286 -0.133838 0.434702 6 6 0 -0.795672 1.132181 -0.138596 7 1 0 1.189376 2.024007 -0.026816 8 1 0 1.373814 0.015134 1.521350 9 1 0 -1.190047 -0.307499 1.477847 10 1 0 -1.249614 1.342672 -1.100076 11 1 0 -1.041044 1.959795 0.519628 12 1 0 0.985194 0.935451 -1.377613 13 1 0 2.551597 -1.812367 0.460687 14 1 0 2.163682 -1.125893 -1.184902 15 1 0 -2.321331 -0.883067 -1.282615 16 1 0 -2.491027 -1.895567 0.226453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510422 0.000000 3 C 2.494403 1.316040 0.000000 4 C 3.542379 3.732784 4.184816 0.000000 5 C 2.580775 2.826811 3.627909 1.315249 0.000000 6 C 1.573662 2.589969 3.605081 2.510506 1.510458 7 H 1.085949 2.132698 3.191557 4.480525 3.392416 8 H 2.211383 1.076326 2.072807 4.027329 2.970972 9 H 2.995158 2.835070 3.713043 2.065993 1.075738 10 H 2.176443 3.396004 4.211893 2.646278 2.134146 11 H 2.184004 3.185953 4.376323 3.243181 2.123770 12 H 1.083724 2.119196 2.586645 3.821709 3.171203 13 H 3.480267 2.093101 1.073420 4.772292 4.281698 14 H 2.741206 2.091182 1.074652 4.369567 4.026992 15 H 3.776204 4.223608 4.558058 1.074861 2.093552 16 H 4.438712 4.350691 4.665632 1.073476 2.089329 6 7 8 9 10 6 C 0.000000 7 H 2.179052 0.000000 8 H 2.951252 2.542913 0.000000 9 H 2.200249 3.655351 2.584448 0.000000 10 H 1.083888 2.750414 3.939112 3.061421 0.000000 11 H 1.085547 2.297281 3.258327 2.465970 1.745790 12 H 2.178382 1.746797 3.066267 3.798717 2.288497 13 H 4.498190 4.100131 2.419078 4.159224 5.180681 14 H 3.866708 3.494611 3.041321 4.359759 4.213264 15 H 2.774461 4.727915 4.724731 3.038294 2.477057 16 H 3.489233 5.382618 4.501615 2.404266 3.713082 11 12 13 14 15 11 H 0.000000 12 H 2.958791 0.000000 13 H 5.209583 3.658342 0.000000 14 H 4.764154 2.382249 1.824743 0.000000 15 H 3.601261 3.774803 5.258148 4.492644 0.000000 16 H 4.129433 4.761492 5.048746 4.924494 1.825168 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): 5.4584708 2.3294638 1.8478621 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 219.5044281157 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= 8.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000089 -0.000064 0.000066 Rot= 1.000000 -0.000005 -0.000296 0.000090 Ang= -0.04 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=4723038. 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) = -231.684148499 A.U. after 10 cycles NFock= 10 Conv=0.65D-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=4698817. 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= 4.31D-02 4.17D-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= 1.22D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.41D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000408450 -0.000622274 -0.001596908 2 6 0.000619083 0.000806878 -0.000031674 3 6 0.000403762 0.000039804 0.001019873 4 6 -0.000713651 0.000656213 -0.000963820 5 6 0.000205551 -0.000807213 -0.000184632 6 6 -0.000056687 0.000421885 0.001483855 7 1 -0.000123023 -0.000310285 -0.000499225 8 1 0.000133716 0.000233157 -0.000145710 9 1 0.000090994 -0.000208911 -0.000252344 10 1 0.000015393 0.000174331 0.000556036 11 1 0.000274468 -0.000355900 0.000124946 12 1 -0.000309120 -0.000271632 0.000236024 13 1 0.000071476 0.000155716 0.000098511 14 1 -0.000059719 -0.000139759 0.000222582 15 1 -0.000133100 0.000198864 0.000144070 16 1 -0.000010692 0.000029127 -0.000211582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596908 RMS 0.000498157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000512 at pt 23 Maximum DWI gradient std dev = 0.096119306 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 13.35450 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760671 1.061437 -0.338674 2 6 0 1.443751 -0.032268 0.447886 3 6 0 2.085873 -1.038244 -0.106937 4 6 0 -2.107403 -1.004361 -0.247361 5 6 0 -1.384861 -0.141009 0.432598 6 6 0 -0.795153 1.133594 -0.123471 7 1 0 1.192392 2.021678 -0.072058 8 1 0 1.389654 0.041392 1.520421 9 1 0 -1.176050 -0.333827 1.470061 10 1 0 -1.263882 1.369995 -1.071810 11 1 0 -1.021447 1.947695 0.558121 12 1 0 0.959018 0.900610 -1.391922 13 1 0 2.563463 -1.800690 0.478568 14 1 0 2.156827 -1.142759 -1.174147 15 1 0 -2.340232 -0.858915 -1.286576 16 1 0 -2.494012 -1.896902 0.206819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510453 0.000000 3 C 2.493696 1.316107 0.000000 4 C 3.535776 3.746869 4.195763 0.000000 5 C 2.577605 2.830743 3.625206 1.315215 0.000000 6 C 1.572294 2.588122 3.607972 2.511614 1.510491 7 H 1.086061 2.133593 3.187891 4.480657 3.402077 8 H 2.211865 1.076422 2.073314 4.055621 2.985726 9 H 2.994859 2.828275 3.690971 2.065569 1.075690 10 H 2.175204 3.406919 4.236915 2.651190 2.135653 11 H 2.183035 3.163797 4.360456 3.246959 2.123797 12 H 1.083761 2.118991 2.584597 3.787067 3.147637 13 H 3.479901 2.093325 1.073421 4.793548 4.283213 14 H 2.739662 2.091091 1.074660 4.365976 4.016054 15 H 3.768537 4.243847 4.584115 1.074864 2.093725 16 H 4.431963 4.363594 4.670233 1.073487 2.089103 6 7 8 9 10 6 C 0.000000 7 H 2.177537 0.000000 8 H 2.944259 2.548810 0.000000 9 H 2.199489 3.679138 2.593485 0.000000 10 H 1.083947 2.730838 3.940317 3.061345 0.000000 11 H 1.085604 2.302972 3.220779 2.461886 1.746192 12 H 2.177238 1.747369 3.066830 3.778003 2.294358 13 H 4.500308 4.097990 2.420032 4.137475 5.206293 14 H 3.872969 3.486889 3.041623 4.330621 4.245663 15 H 2.776721 4.717235 4.754139 3.038106 2.484490 16 H 3.489860 5.387264 4.534908 2.403332 3.717624 11 12 13 14 15 11 H 0.000000 12 H 2.970067 0.000000 13 H 5.187321 3.656501 0.000000 14 H 4.759526 2.378556 1.824745 0.000000 15 H 3.608208 3.740599 5.296121 4.507411 0.000000 16 H 4.131923 4.722866 5.065684 4.909796 1.825184 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): 5.4785513 2.3220458 1.8460539 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 219.5004186044 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= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000091 -0.000089 0.000072 Rot= 1.000000 0.000003 -0.000293 0.000090 Ang= 0.04 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) = -231.684559312 A.U. after 10 cycles NFock= 10 Conv=0.80D-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=4698836. 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= 4.32D-02 4.23D-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= 1.21D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 7.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-12 3.35D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000501650 -0.000730320 -0.001727624 2 6 0.000702478 0.000927146 -0.000062935 3 6 0.000386691 0.000038693 0.001126606 4 6 -0.000744960 0.000727563 -0.001072171 5 6 0.000228115 -0.000869940 -0.000204264 6 6 -0.000015775 0.000404666 0.001668309 7 1 -0.000132122 -0.000318892 -0.000528437 8 1 0.000156191 0.000263089 -0.000166555 9 1 0.000097907 -0.000227659 -0.000256410 10 1 0.000011292 0.000185014 0.000580029 11 1 0.000291993 -0.000366545 0.000146831 12 1 -0.000329502 -0.000293484 0.000233999 13 1 0.000078113 0.000168851 0.000110680 14 1 -0.000077677 -0.000158840 0.000251209 15 1 -0.000140730 0.000218134 0.000135311 16 1 -0.000010364 0.000032524 -0.000234578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727624 RMS 0.000547154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 23 Maximum DWI gradient std dev = 0.085397618 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 13.64498 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755326 1.053168 -0.352219 2 6 0 1.449740 -0.024046 0.447118 3 6 0 2.088964 -1.037774 -0.096971 4 6 0 -2.113909 -0.998341 -0.256407 5 6 0 -1.382526 -0.148062 0.430493 6 6 0 -0.794299 1.134658 -0.108295 7 1 0 1.194081 2.018551 -0.117060 8 1 0 1.406311 0.068555 1.518768 9 1 0 -1.162595 -0.359910 1.461883 10 1 0 -1.277209 1.396419 -1.042823 11 1 0 -1.001096 1.934887 0.595644 12 1 0 0.932354 0.866031 -1.404957 13 1 0 2.575099 -1.788692 0.496353 14 1 0 2.148920 -1.160337 -1.162940 15 1 0 -2.358237 -0.834639 -1.290260 16 1 0 -2.496879 -1.898007 0.186686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510476 0.000000 3 C 2.493147 1.316163 0.000000 4 C 3.528510 3.760823 4.206081 0.000000 5 C 2.574103 2.835028 3.622299 1.315191 0.000000 6 C 1.570821 2.585882 3.610097 2.512567 1.510522 7 H 1.086172 2.134446 3.184705 4.479269 3.410708 8 H 2.212202 1.076520 2.073787 4.084294 3.001479 9 H 2.994358 2.822561 3.669083 2.065215 1.075646 10 H 2.173927 3.416708 4.260406 2.655822 2.137095 11 H 2.181947 3.141031 4.343375 3.250872 2.124015 12 H 1.083797 2.118987 2.583225 3.751635 3.123448 13 H 3.479628 2.093522 1.073423 4.814364 4.284717 14 H 2.738426 2.091004 1.074666 4.361164 4.004353 15 H 3.760055 4.263359 4.608992 1.074871 2.093894 16 H 4.424556 4.376683 4.674443 1.073498 2.088907 6 7 8 9 10 6 C 0.000000 7 H 2.176005 0.000000 8 H 2.937107 2.554107 0.000000 9 H 2.198826 3.701900 2.605014 0.000000 10 H 1.084004 2.711340 3.940337 3.061271 0.000000 11 H 1.085662 2.309492 3.182917 2.458159 1.746643 12 H 2.175964 1.747993 3.067373 3.756397 2.301004 13 H 4.501602 4.096167 2.420901 4.116312 5.230131 14 H 3.878378 3.480073 3.041908 4.300757 4.276656 15 H 2.778683 4.704897 4.783118 3.037963 2.491478 16 H 3.490395 5.390258 4.569103 2.402537 3.721899 11 12 13 14 15 11 H 0.000000 12 H 2.980451 0.000000 13 H 5.163726 3.655291 0.000000 14 H 4.753486 2.375873 1.824750 0.000000 15 H 3.615071 3.705863 5.332917 4.520702 0.000000 16 H 4.134694 4.683255 5.082598 4.893781 1.825197 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): 5.4990497 2.3150675 1.8446358 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 219.5052828080 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= 8.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000093 -0.000110 0.000078 Rot= 1.000000 0.000011 -0.000289 0.000090 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) = -231.685007467 A.U. after 10 cycles NFock= 10 Conv=0.89D-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=4698836. 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= 4.33D-02 4.29D-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= 1.20D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 7.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-10 4.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-12 3.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000589209 -0.000828648 -0.001819548 2 6 0.000780848 0.001033335 -0.000102197 3 6 0.000377889 0.000043571 0.001216017 4 6 -0.000778806 0.000801985 -0.001159511 5 6 0.000238833 -0.000923279 -0.000220048 6 6 0.000030167 0.000366729 0.001817359 7 1 -0.000142244 -0.000325509 -0.000547261 8 1 0.000176184 0.000288473 -0.000187398 9 1 0.000101722 -0.000242687 -0.000261669 10 1 0.000009684 0.000189063 0.000596515 11 1 0.000305268 -0.000373975 0.000161906 12 1 -0.000343818 -0.000308863 0.000232597 13 1 0.000084250 0.000181643 0.000119750 14 1 -0.000092465 -0.000174577 0.000277623 15 1 -0.000146131 0.000235371 0.000130434 16 1 -0.000012171 0.000037366 -0.000254568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819548 RMS 0.000588222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000538 at pt 23 Maximum DWI gradient std dev = 0.077390906 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 13.93546 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749676 1.044772 -0.365462 2 6 0 1.455931 -0.015538 0.446030 3 6 0 2.091825 -1.037282 -0.086969 4 6 0 -2.120266 -0.992101 -0.265488 5 6 0 -1.380308 -0.155035 0.428396 6 6 0 -0.793132 1.135310 -0.093130 7 1 0 1.194453 2.014633 -0.161626 8 1 0 1.423732 0.096518 1.516321 9 1 0 -1.149640 -0.385820 1.453312 10 1 0 -1.289594 1.421771 -1.013266 11 1 0 -0.980133 1.921388 0.632059 12 1 0 0.905369 0.831830 -1.416703 13 1 0 2.586689 -1.776302 0.514035 14 1 0 2.140226 -1.178509 -1.151220 15 1 0 -2.375593 -0.810110 -1.293622 16 1 0 -2.499869 -1.898779 0.166083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510488 0.000000 3 C 2.492764 1.316210 0.000000 4 C 3.520712 3.774800 4.216114 0.000000 5 C 2.570327 2.839722 3.619346 1.315178 0.000000 6 C 1.569273 2.583298 3.611533 2.513338 1.510548 7 H 1.086281 2.135231 3.181986 4.476449 3.418330 8 H 2.212385 1.076622 2.074220 4.113375 3.018194 9 H 2.993649 2.817929 3.647459 2.064937 1.075603 10 H 2.172647 3.425391 4.282401 2.660069 2.138442 11 H 2.180766 3.117803 4.325234 3.254829 2.124417 12 H 1.083832 2.119181 2.582528 3.715708 3.098808 13 H 3.479453 2.093687 1.073427 4.835085 4.286363 14 H 2.737522 2.090925 1.074671 4.355578 3.992098 15 H 3.750917 4.282325 4.633081 1.074883 2.094054 16 H 4.416624 4.390138 4.678660 1.073507 2.088748 6 7 8 9 10 6 C 0.000000 7 H 2.174487 0.000000 8 H 2.929830 2.558758 0.000000 9 H 2.198276 3.723570 2.618943 0.000000 10 H 1.084059 2.692074 3.939193 3.061205 0.000000 11 H 1.085719 2.316777 3.144938 2.454873 1.747134 12 H 2.174592 1.748660 3.067901 3.733995 2.308387 13 H 4.502146 4.094633 2.421673 4.095831 5.252226 14 H 3.883027 3.474182 3.042176 4.270264 4.306292 15 H 2.780292 4.691036 4.811717 3.037866 2.497856 16 H 3.490822 5.391678 4.604236 2.401899 3.725813 11 12 13 14 15 11 H 0.000000 12 H 2.989930 0.000000 13 H 5.138974 3.654715 0.000000 14 H 4.746165 2.374199 1.824762 0.000000 15 H 3.621690 3.670944 5.368928 4.533058 0.000000 16 H 4.137681 4.642960 5.099915 4.876941 1.825208 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): 5.5203960 2.3082752 1.8434715 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 219.5166494803 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= 8.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000096 -0.000127 0.000083 Rot= 1.000000 0.000017 -0.000283 0.000090 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=4723067. 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) = -231.685485289 A.U. after 10 cycles NFock= 10 Conv=0.93D-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=4698857. 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= 4.34D-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= 1.19D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 7.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 4.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-10 4.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-12 3.16D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000666365 -0.000912600 -0.001871763 2 6 0.000852587 0.001123027 -0.000147146 3 6 0.000375628 0.000053092 0.001285975 4 6 -0.000814176 0.000875621 -0.001224081 5 6 0.000238627 -0.000966564 -0.000231570 6 6 0.000077689 0.000311181 0.001927374 7 1 -0.000152977 -0.000330183 -0.000555586 8 1 0.000193442 0.000308683 -0.000208733 9 1 0.000102540 -0.000253588 -0.000267319 10 1 0.000010496 0.000186616 0.000605545 11 1 0.000313812 -0.000378376 0.000169813 12 1 -0.000351606 -0.000317426 0.000232190 13 1 0.000089529 0.000193578 0.000125322 14 1 -0.000104123 -0.000186579 0.000302352 15 1 -0.000149253 0.000249874 0.000128773 16 1 -0.000015851 0.000043644 -0.000271147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927374 RMS 0.000620274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000537 at pt 23 Maximum DWI gradient std dev = 0.072005746 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 14.22595 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743761 1.036258 -0.378375 2 6 0 1.462351 -0.006770 0.444606 3 6 0 2.094568 -1.036729 -0.076923 4 6 0 -2.126610 -0.985591 -0.274580 5 6 0 -1.378227 -0.161965 0.426312 6 6 0 -0.791676 1.135499 -0.078025 7 1 0 1.193531 2.009954 -0.205583 8 1 0 1.441900 0.125217 1.513017 9 1 0 -1.137155 -0.411621 1.444342 10 1 0 -1.301048 1.445919 -0.983276 11 1 0 -0.958698 1.907222 0.667265 12 1 0 0.878230 0.798110 -1.427168 13 1 0 2.598364 -1.763465 0.531601 14 1 0 2.130920 -1.197200 -1.138928 15 1 0 -2.392486 -0.785226 -1.296622 16 1 0 -2.503170 -1.899134 0.145035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510488 0.000000 3 C 2.492554 1.316247 0.000000 4 C 3.512503 3.788926 4.226112 0.000000 5 C 2.566338 2.844874 3.616457 1.315175 0.000000 6 C 1.567682 2.580419 3.612337 2.513903 1.510567 7 H 1.086386 2.135927 3.179732 4.472291 3.424977 8 H 2.212410 1.076727 2.074609 4.142905 3.035872 9 H 2.992740 2.814394 3.626160 2.064741 1.075560 10 H 2.171399 3.433006 4.302932 2.663840 2.139669 11 H 2.179520 3.094256 4.306170 3.258751 2.124994 12 H 1.083865 2.119567 2.582493 3.679553 3.073878 13 H 3.479376 2.093818 1.073433 4.855965 4.288259 14 H 2.736967 2.090859 1.074675 4.349533 3.979422 15 H 3.741260 4.300888 4.656670 1.074898 2.094200 16 H 4.408292 4.404105 4.683183 1.073515 2.088628 6 7 8 9 10 6 C 0.000000 7 H 2.173014 0.000000 8 H 2.922490 2.562715 0.000000 9 H 2.197849 3.744112 2.635230 0.000000 10 H 1.084112 2.673176 3.936940 3.061151 0.000000 11 H 1.085776 2.324759 3.107043 2.452087 1.747652 12 H 2.173155 1.749357 3.068419 3.710902 2.316452 13 H 4.502001 4.093372 2.422335 4.076111 5.272610 14 H 3.886975 3.469247 3.042425 4.239190 4.334595 15 H 2.781503 4.675780 4.839989 3.037815 2.503484 16 H 3.491127 5.391614 4.640361 2.401435 3.729284 11 12 13 14 15 11 H 0.000000 12 H 2.998513 0.000000 13 H 5.113223 3.654765 0.000000 14 H 4.737670 2.373516 1.824782 0.000000 15 H 3.627930 3.636149 5.404437 4.544865 0.000000 16 H 4.140829 4.602261 5.117958 4.859636 1.825217 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): 5.5429166 2.3014795 1.8424494 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 219.5325044630 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= 8.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000099 -0.000139 0.000088 Rot= 1.000000 0.000023 -0.000278 0.000089 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=4723109. 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) = -231.685984577 A.U. after 10 cycles NFock= 10 Conv=0.96D-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=4698910. 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= 4.35D-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= 1.18D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 7.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-10 3.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-12 3.02D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000728968 -0.000978664 -0.001884726 2 6 0.000916446 0.001194329 -0.000195122 3 6 0.000378229 0.000066044 0.001335135 4 6 -0.000850237 0.000945009 -0.001264652 5 6 0.000228497 -0.000999858 -0.000239138 6 6 0.000123695 0.000241420 0.001996466 7 1 -0.000163663 -0.000332598 -0.000553531 8 1 0.000207743 0.000323194 -0.000230633 9 1 0.000100532 -0.000260171 -0.000272792 10 1 0.000013397 0.000178165 0.000606979 11 1 0.000317184 -0.000379652 0.000170801 12 1 -0.000352515 -0.000319155 0.000232508 13 1 0.000093649 0.000204157 0.000127176 14 1 -0.000112691 -0.000194497 0.000325592 15 1 -0.000150144 0.000261078 0.000129844 16 1 -0.000021155 0.000051200 -0.000283907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996466 RMS 0.000642671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 23 Maximum DWI gradient std dev = 0.068088810 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 14.51643 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737629 1.027638 -0.390925 2 6 0 1.469031 0.002245 0.442832 3 6 0 2.097277 -1.036088 -0.066826 4 6 0 -2.133056 -0.978774 -0.283657 5 6 0 -1.376300 -0.168893 0.424239 6 6 0 -0.789957 1.135183 -0.063026 7 1 0 1.191349 2.004564 -0.248771 8 1 0 1.460827 0.154605 1.508801 9 1 0 -1.125121 -0.437370 1.434963 10 1 0 -1.311594 1.468755 -0.952988 11 1 0 -0.936936 1.892416 0.701188 12 1 0 0.851108 0.764966 -1.436369 13 1 0 2.610222 -1.750145 0.549036 14 1 0 2.121120 -1.216356 -1.126010 15 1 0 -2.409067 -0.759909 -1.299217 16 1 0 -2.506947 -1.899004 0.123569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510474 0.000000 3 C 2.492518 1.316275 0.000000 4 C 3.504002 3.803316 4.236274 0.000000 5 C 2.562202 2.850534 3.613711 1.315182 0.000000 6 C 1.566078 2.577298 3.612555 2.514242 1.510577 7 H 1.086487 2.136517 3.177951 4.466900 3.430697 8 H 2.212275 1.076834 2.074949 4.172942 3.054540 9 H 2.991648 2.811976 3.605229 2.064632 1.075516 10 H 2.170210 3.439599 4.322027 2.667059 2.140755 11 H 2.178237 3.070532 4.286307 3.262570 2.125732 12 H 1.083894 2.120133 2.583095 3.643434 3.048820 13 H 3.479398 2.093912 1.073441 4.877200 4.290488 14 H 2.736769 2.090807 1.074680 4.343273 3.966409 15 H 3.731221 4.319173 4.679978 1.074917 2.094328 16 H 4.399682 4.418718 4.688256 1.073522 2.088551 6 7 8 9 10 6 C 0.000000 7 H 2.171612 0.000000 8 H 2.915168 2.565936 0.000000 9 H 2.197552 3.763514 2.653868 0.000000 10 H 1.084162 2.654758 3.933664 3.061110 0.000000 11 H 1.085830 2.333366 3.069445 2.449846 1.748187 12 H 2.171687 1.750073 3.068928 3.687227 2.325135 13 H 4.501217 4.092375 2.422876 4.057219 5.291317 14 H 3.890250 3.465306 3.042655 4.207551 4.361569 15 H 2.782276 4.659264 4.867995 3.037810 2.508239 16 H 3.491298 5.390164 4.677542 2.401160 3.732243 11 12 13 14 15 11 H 0.000000 12 H 3.006225 0.000000 13 H 5.086622 3.655420 0.000000 14 H 4.728089 2.373792 1.824810 0.000000 15 H 3.633679 3.601776 5.439657 4.556418 0.000000 16 H 4.144086 4.561433 5.136983 4.842155 1.825223 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): 5.5668753 2.2945284 1.8414707 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 219.5509906263 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= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000103 -0.000147 0.000092 Rot= 1.000000 0.000028 -0.000271 0.000088 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=4723081. 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) = -231.686496929 A.U. after 10 cycles NFock= 10 Conv=0.97D-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=4698876. 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= 4.36D-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= 1.19D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-12 2.82D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.000773655 -0.001024324 -0.001860135 2 6 0.000971448 0.001245976 -0.000243227 3 6 0.000384039 0.000081308 0.001362824 4 6 -0.000886287 0.001006975 -0.001280585 5 6 0.000209600 -0.001023595 -0.000243655 6 6 0.000165585 0.000161121 0.002024294 7 1 -0.000173565 -0.000332325 -0.000541532 8 1 0.000218897 0.000331609 -0.000252905 9 1 0.000095939 -0.000262416 -0.000277717 10 1 0.000017945 0.000164482 0.000600753 11 1 0.000315122 -0.000377657 0.000165526 12 1 -0.000346425 -0.000314330 0.000232978 13 1 0.000096360 0.000212914 0.000125241 14 1 -0.000118234 -0.000198043 0.000347338 15 1 -0.000148949 0.000268528 0.000133276 16 1 -0.000027819 0.000059775 -0.000292474 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024294 RMS 0.000655169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 23 Maximum DWI gradient std dev = 0.065368265 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 14.80692 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731332 1.018936 -0.403084 2 6 0 1.476001 0.011495 0.440699 3 6 0 2.100015 -1.035338 -0.056670 4 6 0 -2.139709 -0.971622 -0.292693 5 6 0 -1.374543 -0.175858 0.422170 6 6 0 -0.788000 1.134324 -0.048180 7 1 0 1.187952 1.998529 -0.291036 8 1 0 1.480540 0.184646 1.503619 9 1 0 -1.113521 -0.463121 1.425157 10 1 0 -1.321254 1.490190 -0.922541 11 1 0 -0.914993 1.876996 0.733774 12 1 0 0.824183 0.732495 -1.444337 13 1 0 2.622336 -1.736314 0.566314 14 1 0 2.110909 -1.235929 -1.112412 15 1 0 -2.425470 -0.734098 -1.301364 16 1 0 -2.511348 -1.898328 0.101720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510443 0.000000 3 C 2.492656 1.316294 0.000000 4 C 3.495337 3.818080 4.246766 0.000000 5 C 2.557984 2.856754 3.611170 1.315199 0.000000 6 C 1.564494 2.573994 3.612220 2.514341 1.510576 7 H 1.086582 2.136987 3.176655 4.460396 3.435550 8 H 2.211983 1.076940 2.075238 4.203558 3.074247 9 H 2.990391 2.810701 3.584698 2.064616 1.075469 10 H 2.169107 3.445228 4.339712 2.669662 2.141682 11 H 2.176947 3.046775 4.265766 3.266219 2.126614 12 H 1.083918 2.120865 2.584299 3.607624 3.023797 13 H 3.479516 2.093968 1.073451 4.898950 4.293116 14 H 2.736931 2.090772 1.074684 4.336998 3.953109 15 H 3.720945 4.337299 4.703193 1.074940 2.094433 16 H 4.390925 4.434104 4.694093 1.073527 2.088520 6 7 8 9 10 6 C 0.000000 7 H 2.170303 0.000000 8 H 2.907963 2.568379 0.000000 9 H 2.197388 3.781774 2.674867 0.000000 10 H 1.084208 2.636915 3.929472 3.061088 0.000000 11 H 1.085882 2.342516 3.032374 2.448176 1.748727 12 H 2.170220 1.750793 3.069428 3.663084 2.334367 13 H 4.499840 4.091645 2.423288 4.039215 5.308382 14 H 3.892860 3.462402 3.042863 4.175337 4.387199 15 H 2.782585 4.641641 4.895808 3.037853 2.512022 16 H 3.491329 5.387446 4.715853 2.401088 3.734634 11 12 13 14 15 11 H 0.000000 12 H 3.013102 0.000000 13 H 5.059323 3.656650 0.000000 14 H 4.717497 2.374980 1.824846 0.000000 15 H 3.638837 3.568133 5.474760 4.567961 0.000000 16 H 4.147398 4.520761 5.157209 4.824743 1.825227 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): 5.5924982 2.2872916 1.8404411 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 219.5702931071 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= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000107 -0.000151 0.000095 Rot= 1.000000 0.000032 -0.000265 0.000088 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=4723123. 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) = -231.687014024 A.U. after 10 cycles NFock= 10 Conv=0.96D-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=4698929. 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= 4.37D-02 4.72D-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= 1.19D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 6.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 2.49D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000797995 -0.001048023 -0.001800784 2 6 0.001016826 0.001277369 -0.000288486 3 6 0.000391430 0.000097864 0.001369008 4 6 -0.000921685 0.001058667 -0.001271866 5 6 0.000183276 -0.001038387 -0.000246476 6 6 0.000201352 0.000074143 0.002011946 7 1 -0.000181953 -0.000328954 -0.000520351 8 1 0.000226746 0.000333681 -0.000275188 9 1 0.000089079 -0.000260431 -0.000281882 10 1 0.000023649 0.000146543 0.000586988 11 1 0.000307600 -0.000372296 0.000154934 12 1 -0.000333505 -0.000303497 0.000232893 13 1 0.000097463 0.000219428 0.000119588 14 1 -0.000120846 -0.000197004 0.000367460 15 1 -0.000145895 0.000271872 0.000138764 16 1 -0.000035541 0.000069026 -0.000296549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011946 RMS 0.000657873 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= -0.0000385261 Current lowest Hessian eigenvalue = 0.0000349591 Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000498 at pt 23 Maximum DWI gradient std dev = 0.063675275 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 15.09741 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724930 1.010178 -0.414818 2 6 0 1.483296 0.020974 0.438206 3 6 0 2.102832 -1.034460 -0.046452 4 6 0 -2.146670 -0.964114 -0.301654 5 6 0 -1.372969 -0.182901 0.420087 6 6 0 -0.785831 1.132886 -0.033534 7 1 0 1.183393 1.991932 -0.332220 8 1 0 1.501081 0.215304 1.497427 9 1 0 -1.102338 -0.488924 1.414892 10 1 0 -1.330049 1.510151 -0.892076 11 1 0 -0.893025 1.860985 0.764979 12 1 0 0.797643 0.700791 -1.451113 13 1 0 2.634763 -1.721960 0.583400 14 1 0 2.100342 -1.255873 -1.098083 15 1 0 -2.441831 -0.707750 -1.303007 16 1 0 -2.516517 -1.897051 0.079543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510395 0.000000 3 C 2.492961 1.316306 0.000000 4 C 3.486649 3.833334 4.257740 0.000000 5 C 2.553758 2.863589 3.608879 1.315225 0.000000 6 C 1.562956 2.570569 3.611361 2.514196 1.510562 7 H 1.086670 2.137329 3.175860 4.452916 3.439600 8 H 2.211541 1.077046 2.075471 4.234833 3.095059 9 H 2.988989 2.810590 3.564583 2.064695 1.075420 10 H 2.168106 3.449958 4.356007 2.671601 2.142437 11 H 2.175677 3.023131 4.244665 3.269636 2.127620 12 H 1.083935 2.121744 2.586056 3.572415 2.998976 13 H 3.479725 2.093986 1.073462 4.921357 4.296195 14 H 2.737444 2.090758 1.074689 4.330881 3.939542 15 H 3.710597 4.355397 4.726482 1.074965 2.094513 16 H 4.382163 4.450389 4.700886 1.073532 2.088536 6 7 8 9 10 6 C 0.000000 7 H 2.169105 0.000000 8 H 2.900994 2.570008 0.000000 9 H 2.197358 3.798896 2.698248 0.000000 10 H 1.084249 2.619721 3.924494 3.061087 0.000000 11 H 1.085929 2.352127 2.996079 2.447094 1.749259 12 H 2.168784 1.751505 3.069920 3.638590 2.344069 13 H 4.497913 4.091190 2.423566 4.022149 5.323843 14 H 3.894795 3.460575 3.043049 4.142513 4.411452 15 H 2.782416 4.623089 4.923516 3.037944 2.514758 16 H 3.491214 5.383593 4.755369 2.401225 3.736412 11 12 13 14 15 11 H 0.000000 12 H 3.019184 0.000000 13 H 5.031476 3.658412 0.000000 14 H 4.705959 2.377012 1.824892 0.000000 15 H 3.643318 3.535550 5.509896 4.579712 0.000000 16 H 4.150709 4.480552 5.178824 4.807629 1.825229 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): 5.6199892 2.2796520 1.8392670 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 219.5885729332 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= 8.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000113 -0.000151 0.000098 Rot= 1.000000 0.000035 -0.000258 0.000088 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=4723138. 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) = -231.687527891 A.U. after 10 cycles NFock= 10 Conv=0.95D-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=4698950. 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= 4.37D-02 4.67D-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= 1.20D-03 9.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 5.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-10 3.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-12 2.14D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.000800613 -0.001049164 -0.001710422 2 6 0.001051948 0.001288559 -0.000328039 3 6 0.000398837 0.000114800 0.001354280 4 6 -0.000955762 0.001097669 -0.001239125 5 6 0.000151076 -0.001044908 -0.000249233 6 6 0.000229627 -0.000015616 0.001961819 7 1 -0.000188169 -0.000322164 -0.000491044 8 1 0.000231160 0.000329318 -0.000297002 9 1 0.000080340 -0.000254445 -0.000285229 10 1 0.000030012 0.000125463 0.000566033 11 1 0.000294852 -0.000363571 0.000140149 12 1 -0.000314220 -0.000287430 0.000231527 13 1 0.000096814 0.000223331 0.000110430 14 1 -0.000120651 -0.000191261 0.000385743 15 1 -0.000141273 0.000270877 0.000146052 16 1 -0.000043979 0.000078543 -0.000295940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961819 RMS 0.000651215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000475 at pt 23 Maximum DWI gradient std dev = 0.062911413 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 15.38789 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718490 1.001402 -0.426091 2 6 0 1.490955 0.030678 0.435356 3 6 0 2.105769 -1.033439 -0.036170 4 6 0 -2.154045 -0.956236 -0.310501 5 6 0 -1.371590 -0.190066 0.417960 6 6 0 -0.783475 1.130835 -0.019140 7 1 0 1.177734 1.984871 -0.372167 8 1 0 1.522498 0.246542 1.490183 9 1 0 -1.091547 -0.514830 1.404126 10 1 0 -1.337998 1.528577 -0.861742 11 1 0 -0.871188 1.844407 0.794774 12 1 0 0.771693 0.669954 -1.456745 13 1 0 2.647547 -1.707081 0.600251 14 1 0 2.089460 -1.276136 -1.082975 15 1 0 -2.458295 -0.680837 -1.304079 16 1 0 -2.522597 -1.895122 0.057110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510331 0.000000 3 C 2.493423 1.316312 0.000000 4 C 3.478099 3.849199 4.269336 0.000000 5 C 2.549598 2.871096 3.606873 1.315260 0.000000 6 C 1.561493 2.567089 3.610000 2.513806 1.510534 7 H 1.086749 2.137539 3.175584 4.444622 3.442920 8 H 2.210961 1.077150 2.075647 4.266861 3.117055 9 H 2.987455 2.811656 3.544889 2.064869 1.075369 10 H 2.167222 3.453860 4.370930 2.672844 2.143011 11 H 2.174452 2.999753 4.223119 3.272760 2.128725 12 H 1.083945 2.122748 2.588308 3.538123 2.974527 13 H 3.480017 2.093967 1.073475 4.944544 4.299770 14 H 2.738290 2.090765 1.074694 4.325088 3.925712 15 H 3.700373 4.373611 4.750011 1.074994 2.094566 16 H 4.373555 4.467704 4.708818 1.073534 2.088600 6 7 8 9 10 6 C 0.000000 7 H 2.168028 0.000000 8 H 2.894398 2.570797 0.000000 9 H 2.197455 3.814886 2.724027 0.000000 10 H 1.084285 2.603228 3.918878 3.061112 0.000000 11 H 1.085972 2.362109 2.960827 2.446603 1.749773 12 H 2.167409 1.752194 3.070402 3.613856 2.354157 13 H 4.495477 4.091021 2.423707 4.006058 5.337741 14 H 3.896024 3.459864 3.043211 4.109022 4.434278 15 H 2.781771 4.603821 4.951227 3.038081 2.516394 16 H 3.490956 5.378761 4.796167 2.401575 3.737550 11 12 13 14 15 11 H 0.000000 12 H 3.024522 0.000000 13 H 5.003239 3.660650 0.000000 14 H 4.693523 2.379807 1.824945 0.000000 15 H 3.647047 3.504392 5.545202 4.591878 0.000000 16 H 4.153960 4.441139 5.201994 4.791034 1.825229 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): 5.6495403 2.2715003 1.8378515 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 219.6039329620 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= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000119 -0.000147 0.000101 Rot= 1.000000 0.000038 -0.000252 0.000087 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=4723196. 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) = -231.688031138 A.U. after 10 cycles NFock= 10 Conv=0.92D-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=4699030. 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= 4.38D-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= 1.20D-03 9.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 5.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-08 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-12 2.14D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000781268 -0.001028100 -0.001593623 2 6 0.001076236 0.001280195 -0.000359327 3 6 0.000404821 0.000131334 0.001319857 4 6 -0.000987732 0.001122146 -0.001183658 5 6 0.000114757 -0.001043828 -0.000253630 6 6 0.000249675 -0.000104366 0.001877478 7 1 -0.000191658 -0.000311773 -0.000454923 8 1 0.000232030 0.000318603 -0.000317776 9 1 0.000070166 -0.000244782 -0.000287838 10 1 0.000036549 0.000102416 0.000538476 11 1 0.000277363 -0.000351592 0.000122400 12 1 -0.000289330 -0.000267080 0.000228193 13 1 0.000094342 0.000224326 0.000098141 14 1 -0.000117795 -0.000180818 0.000401892 15 1 -0.000135409 0.000265449 0.000154931 16 1 -0.000052748 0.000087869 -0.000290595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877478 RMS 0.000635931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.063033267 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 15.67838 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712090 0.992651 -0.436863 2 6 0 1.499017 0.040602 0.432161 3 6 0 2.108858 -1.032257 -0.025824 4 6 0 -2.161944 -0.947984 -0.319184 5 6 0 -1.370415 -0.197399 0.415749 6 6 0 -0.780955 1.128138 -0.005056 7 1 0 1.171049 1.977458 -0.410708 8 1 0 1.544837 0.278310 1.481856 9 1 0 -1.081112 -0.540893 1.392794 10 1 0 -1.345118 1.545417 -0.831699 11 1 0 -0.849648 1.827280 0.823132 12 1 0 0.746547 0.640091 -1.461291 13 1 0 2.660717 -1.691689 0.616811 14 1 0 2.078296 -1.296649 -1.067046 15 1 0 -2.475029 -0.653348 -1.304499 16 1 0 -2.529729 -1.892498 0.034519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510250 0.000000 3 C 2.494027 1.316314 0.000000 4 C 3.469868 3.865807 4.281695 0.000000 5 C 2.545582 2.879332 3.605179 1.315304 0.000000 6 C 1.560127 2.563624 3.608151 2.513184 1.510492 7 H 1.086817 2.137616 3.175847 4.435700 3.445587 8 H 2.210257 1.077248 2.075766 4.299741 3.140315 9 H 2.985795 2.813897 3.525595 2.065137 1.075315 10 H 2.166460 3.457010 4.384494 2.673374 2.143402 11 H 2.173296 2.976795 4.201242 3.275530 2.129902 12 H 1.083946 2.123855 2.590986 3.505098 2.950626 13 H 3.480383 2.093914 1.073489 4.968626 4.303877 14 H 2.739442 2.090795 1.074700 4.319780 3.911603 15 H 3.690506 4.392107 4.773950 1.075025 2.094592 16 H 4.365280 4.486178 4.718065 1.073535 2.088710 6 7 8 9 10 6 C 0.000000 7 H 2.167075 0.000000 8 H 2.888325 2.570723 0.000000 9 H 2.197668 3.829744 2.752205 0.000000 10 H 1.084316 2.587468 3.912791 3.061169 0.000000 11 H 1.086008 2.372368 2.926907 2.446699 1.750258 12 H 2.166119 1.752848 3.070874 3.588991 2.364543 13 H 4.492577 4.091155 2.423714 3.990960 5.350117 14 H 3.896502 3.460296 3.043349 4.074780 4.455613 15 H 2.780671 4.584091 4.979065 3.038263 2.516904 16 H 3.490562 5.373131 4.838314 2.402132 3.738034 11 12 13 14 15 11 H 0.000000 12 H 3.029166 0.000000 13 H 4.974774 3.663298 0.000000 14 H 4.680231 2.383264 1.825006 0.000000 15 H 3.649958 3.475071 5.580813 4.604671 0.000000 16 H 4.157082 4.402889 5.226865 4.775183 1.825227 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): 5.6813387 2.2627326 1.8360937 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 219.6144114541 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= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000126 -0.000139 0.000104 Rot= 1.000000 0.000040 -0.000246 0.000087 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=4723162. 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) = -231.688517160 A.U. after 10 cycles NFock= 10 Conv=0.86D-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= 4.38D-02 4.32D-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= 1.21D-03 9.02D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 6.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-08 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-12 2.13D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000740889 -0.000986129 -0.001455653 2 6 0.001089087 0.001253436 -0.000380285 3 6 0.000408147 0.000146823 0.001267576 4 6 -0.001016592 0.001131009 -0.001107412 5 6 0.000076268 -0.001035801 -0.000261230 6 6 0.000261351 -0.000188563 0.001763516 7 1 -0.000192003 -0.000297756 -0.000413504 8 1 0.000229260 0.000301801 -0.000336843 9 1 0.000059033 -0.000231843 -0.000289926 10 1 0.000042801 0.000078574 0.000505128 11 1 0.000255846 -0.000336578 0.000102937 12 1 -0.000259863 -0.000243522 0.000222301 13 1 0.000090053 0.000222199 0.000083262 14 1 -0.000112436 -0.000165821 0.000415521 15 1 -0.000128628 0.000255652 0.000165247 16 1 -0.000061434 0.000096520 -0.000280635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763516 RMS 0.000613031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 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 23 Maximum DWI gradient std dev = 0.064041779 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 15.96885 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705813 0.983977 -0.447092 2 6 0 1.507520 0.050742 0.428641 3 6 0 2.112127 -1.030899 -0.015416 4 6 0 -2.170488 -0.939359 -0.327642 5 6 0 -1.369449 -0.204947 0.413395 6 6 0 -0.778294 1.124765 0.008653 7 1 0 1.163426 1.969820 -0.447667 8 1 0 1.568135 0.310543 1.472428 9 1 0 -1.070975 -0.567171 1.380809 10 1 0 -1.351418 1.560630 -0.802116 11 1 0 -0.828576 1.809620 0.850035 12 1 0 0.722436 0.611315 -1.464819 13 1 0 2.674289 -1.675815 0.633019 14 1 0 2.066885 -1.317325 -1.050261 15 1 0 -2.492230 -0.625284 -1.304161 16 1 0 -2.538053 -1.889142 0.011895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510155 0.000000 3 C 2.494752 1.316314 0.000000 4 C 3.462167 3.883299 4.294957 0.000000 5 C 2.541790 2.888350 3.603811 1.315355 0.000000 6 C 1.558878 2.560247 3.605829 2.512351 1.510436 7 H 1.086875 2.137563 3.176663 4.426366 3.447680 8 H 2.209450 1.077340 2.075830 4.333568 3.164914 9 H 2.984000 2.817282 3.506654 2.065492 1.075259 10 H 2.165819 3.459487 4.396711 2.673191 2.143609 11 H 2.172228 2.954415 4.179149 3.277887 2.131122 12 H 1.083937 2.125038 2.594008 3.473726 2.927449 13 H 3.480809 2.093829 1.073504 4.993706 4.308539 14 H 2.740861 2.090848 1.074705 4.315132 3.897187 15 H 3.681272 4.411078 4.798488 1.075058 2.094592 16 H 4.357539 4.505939 4.728795 1.073534 2.088863 6 7 8 9 10 6 C 0.000000 7 H 2.166246 0.000000 8 H 2.882937 2.569777 0.000000 9 H 2.197982 3.843461 2.782746 0.000000 10 H 1.084341 2.572452 3.906413 3.061266 0.000000 11 H 1.086038 2.382806 2.894621 2.447369 1.750704 12 H 2.164934 1.753455 3.071333 3.564092 2.375130 13 H 4.489256 4.091607 2.423593 3.976843 5.361018 14 H 3.896170 3.461889 3.043462 4.039677 4.475376 15 H 2.779160 4.564205 5.007173 3.038487 2.516291 16 H 3.490043 5.366911 4.881859 2.402884 3.737866 11 12 13 14 15 11 H 0.000000 12 H 3.033170 0.000000 13 H 4.946253 3.666282 0.000000 14 H 4.666112 2.387269 1.825072 0.000000 15 H 3.651995 3.448052 5.616867 4.618323 0.000000 16 H 4.160004 4.366206 5.253553 4.760315 1.825223 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): 5.7155725 2.2532508 1.8338884 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 219.6180051238 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= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000134 -0.000127 0.000107 Rot= 1.000000 0.000041 -0.000240 0.000087 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=4723162. 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) = -231.688980329 A.U. after 10 cycles NFock= 10 Conv=0.78D-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= 4.39D-02 4.33D-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= 1.21D-03 9.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-08 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 2.11D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.20D-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 -0.000681581 -0.000925461 -0.001302347 2 6 0.001089811 0.001209853 -0.000389511 3 6 0.000407879 0.000160789 0.001199869 4 6 -0.001041039 0.001124071 -0.001012966 5 6 0.000037680 -0.001021485 -0.000273249 6 6 0.000265020 -0.000265044 0.001625376 7 1 -0.000188944 -0.000280274 -0.000368448 8 1 0.000222776 0.000279378 -0.000353428 9 1 0.000047413 -0.000216078 -0.000291854 10 1 0.000048341 0.000055044 0.000467013 11 1 0.000231212 -0.000318855 0.000082958 12 1 -0.000227074 -0.000217907 0.000213405 13 1 0.000084047 0.000216847 0.000066508 14 1 -0.000104737 -0.000146603 0.000426130 15 1 -0.000121203 0.000241716 0.000176923 16 1 -0.000069600 0.000104010 -0.000266380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625376 RMS 0.000583770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 23 Maximum DWI gradient std dev = 0.065974217 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 16.25932 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699757 0.975441 -0.456732 2 6 0 1.516496 0.061089 0.424824 3 6 0 2.115602 -1.029344 -0.004952 4 6 0 -2.179804 -0.930370 -0.335798 5 6 0 -1.368690 -0.212761 0.410826 6 6 0 -0.775514 1.120690 0.021910 7 1 0 1.154970 1.962099 -0.482856 8 1 0 1.592403 0.343146 1.461898 9 1 0 -1.061048 -0.593726 1.368054 10 1 0 -1.356907 1.574186 -0.773178 11 1 0 -0.808146 1.791442 0.875467 12 1 0 0.699604 0.583755 -1.467406 13 1 0 2.688261 -1.659509 0.648804 14 1 0 2.055271 -1.338047 -1.032602 15 1 0 -2.510130 -0.596660 -1.302932 16 1 0 -2.547703 -1.885027 -0.010603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510048 0.000000 3 C 2.495574 1.316313 0.000000 4 C 3.455230 3.901816 4.309266 0.000000 5 C 2.538297 2.898186 3.602773 1.315415 0.000000 6 C 1.557761 2.557030 3.603044 2.511341 1.510366 7 H 1.086921 2.137388 3.178041 4.416869 3.449282 8 H 2.208564 1.077423 2.075841 4.368421 3.190902 9 H 2.982040 2.821736 3.487981 2.065927 1.075203 10 H 2.165294 3.461375 4.407591 2.672314 2.143638 11 H 2.171263 2.932773 4.156955 3.279767 2.132353 12 H 1.083919 2.126271 2.597290 3.444431 2.905174 13 H 3.481282 2.093719 1.073519 5.019875 4.313765 14 H 2.742494 2.090921 1.074710 4.311334 3.882430 15 H 3.672999 4.430743 4.823833 1.075094 2.094572 16 H 4.350552 4.527104 4.741165 1.073532 2.089054 6 7 8 9 10 6 C 0.000000 7 H 2.165532 0.000000 8 H 2.878398 2.567961 0.000000 9 H 2.198375 3.856015 2.815553 0.000000 10 H 1.084362 2.558181 3.899930 3.061412 0.000000 11 H 1.086062 2.393322 2.864280 2.448597 1.751105 12 H 2.163871 1.754004 3.071776 3.539236 2.385821 13 H 4.485560 4.092393 2.423356 3.963652 5.370494 14 H 3.894962 3.464640 3.043549 4.003574 4.493480 15 H 2.777298 4.544528 5.035702 3.038751 2.514584 16 H 3.489419 5.360335 4.926814 2.403808 3.737066 11 12 13 14 15 11 H 0.000000 12 H 3.036589 0.000000 13 H 4.917855 3.669515 0.000000 14 H 4.651192 2.391697 1.825141 0.000000 15 H 3.653108 3.423860 5.653512 4.633100 0.000000 16 H 4.162643 4.331531 5.282140 4.746687 1.825217 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): 5.7524334 2.2429648 1.8311277 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 219.6127305273 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= 9.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000143 -0.000112 0.000111 Rot= 1.000000 0.000040 -0.000234 0.000087 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=4723148. 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) = -231.689416130 A.U. after 10 cycles NFock= 10 Conv=0.64D-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=4698961. 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= 4.39D-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= 1.22D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-05 6.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-08 5.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 2.08D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000606573 -0.000849180 -0.001139950 2 6 0.001077623 0.001151321 -0.000386407 3 6 0.000403495 0.000172927 0.001119721 4 6 -0.001059411 0.001102162 -0.000903479 5 6 0.000001059 -0.001001573 -0.000290380 6 6 0.000261474 -0.000331148 0.001469159 7 1 -0.000182399 -0.000259667 -0.000321504 8 1 0.000212548 0.000252036 -0.000366586 9 1 0.000035720 -0.000197950 -0.000294109 10 1 0.000052788 0.000032817 0.000425327 11 1 0.000204517 -0.000298836 0.000063546 12 1 -0.000192391 -0.000191397 0.000201237 13 1 0.000076536 0.000208296 0.000048776 14 1 -0.000094867 -0.000123733 0.000433037 15 1 -0.000113295 0.000224032 0.000189978 16 1 -0.000076823 0.000109891 -0.000248366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469159 RMS 0.000549600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000360 at pt 23 Maximum DWI gradient std dev = 0.068889966 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 16.54979 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694024 0.967114 -0.465736 2 6 0 1.525962 0.071624 0.420755 3 6 0 2.119306 -1.027574 0.005559 4 6 0 -2.190027 -0.921033 -0.343559 5 6 0 -1.368122 -0.220889 0.407950 6 6 0 -0.772636 1.115891 0.034630 7 1 0 1.145809 1.954447 -0.516079 8 1 0 1.617603 0.375989 1.450297 9 1 0 -1.051204 -0.620627 1.354374 10 1 0 -1.361593 1.586060 -0.745080 11 1 0 -0.788539 1.772760 0.899409 12 1 0 0.678305 0.557549 -1.469145 13 1 0 2.702610 -1.642843 0.664098 14 1 0 2.043528 -1.358666 -1.014071 15 1 0 -2.529003 -0.567498 -1.300645 16 1 0 -2.558799 -1.880142 -0.032786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509931 0.000000 3 C 2.496463 1.316313 0.000000 4 C 3.449315 3.921494 4.324764 0.000000 5 C 2.535177 2.908857 3.602057 1.315483 0.000000 6 C 1.556789 2.554044 3.599808 2.510196 1.510283 7 H 1.086954 2.137100 3.179977 4.407487 3.450473 8 H 2.207626 1.077495 2.075805 4.404342 3.218276 9 H 2.979856 2.827126 3.469444 2.066430 1.075149 10 H 2.164876 3.462754 4.417149 2.670775 2.143499 11 H 2.170410 2.912025 4.134779 3.281107 2.133562 12 H 1.083891 2.127526 2.600741 3.417671 2.883975 13 H 3.481784 2.093588 1.073533 5.047205 4.319540 14 H 2.744283 2.091012 1.074714 4.308607 3.867304 15 H 3.666062 4.451340 4.850218 1.075130 2.094536 16 H 4.344556 4.549764 4.755313 1.073528 2.089277 6 7 8 9 10 6 C 0.000000 7 H 2.164921 0.000000 8 H 2.874858 2.565298 0.000000 9 H 2.198823 3.867359 2.850434 0.000000 10 H 1.084378 2.544644 3.893528 3.061620 0.000000 11 H 1.086082 2.403813 2.836188 2.450365 1.751454 12 H 2.162941 1.754485 3.072196 3.514478 2.396516 13 H 4.481538 4.093524 2.423022 3.951269 5.378601 14 H 3.892813 3.468518 3.043609 3.966308 4.509836 15 H 2.775173 4.525482 5.064799 3.039052 2.511835 16 H 3.488715 5.353667 4.973127 2.404876 3.735669 11 12 13 14 15 11 H 0.000000 12 H 3.039476 0.000000 13 H 4.889768 3.672909 0.000000 14 H 4.635498 2.396416 1.825211 0.000000 15 H 3.653254 3.403079 5.690901 4.649313 0.000000 16 H 4.164913 4.299337 5.312662 4.734582 1.825209 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): 5.7921175 2.2317977 1.8277050 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 219.5967288764 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: "chk.chk" B after Tr= -0.000154 -0.000094 0.000116 Rot= 1.000000 0.000037 -0.000230 0.000087 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=4723175. 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) = -231.689821264 A.U. after 10 cycles NFock= 10 Conv=0.55D-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=4698993. 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= 4.39D-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= 1.23D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-05 6.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-08 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-10 3.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 2.05D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000520096 -0.000761158 -0.000974929 2 6 0.001051718 0.001079934 -0.000371272 3 6 0.000394982 0.000183109 0.001030566 4 6 -0.001069692 0.001067176 -0.000782612 5 6 -0.000031750 -0.000976834 -0.000312675 6 6 0.000251826 -0.000384808 0.001301392 7 1 -0.000172484 -0.000236458 -0.000274434 8 1 0.000198640 0.000220758 -0.000375159 9 1 0.000024235 -0.000177885 -0.000297303 10 1 0.000055827 0.000012720 0.000381408 11 1 0.000176909 -0.000277020 0.000045593 12 1 -0.000157343 -0.000165104 0.000185762 13 1 0.000067852 0.000196734 0.000031116 14 1 -0.000083020 -0.000098072 0.000435333 15 1 -0.000104885 0.000203117 0.000204554 16 1 -0.000082718 0.000113792 -0.000227341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301392 RMS 0.000512096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000331 at pt 23 Maximum DWI gradient std dev = 0.072854390 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 16.84024 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688724 0.959075 -0.474062 2 6 0 1.535914 0.082315 0.416489 3 6 0 2.123261 -1.025566 0.016102 4 6 0 -2.201290 -0.911370 -0.350811 5 6 0 -1.367715 -0.229378 0.404659 6 6 0 -0.769679 1.110359 0.046713 7 1 0 1.136093 1.947020 -0.547131 8 1 0 1.643623 0.408887 1.437698 9 1 0 -1.041267 -0.647949 1.339573 10 1 0 -1.365488 1.596246 -0.718028 11 1 0 -0.769930 1.753595 0.921845 12 1 0 0.658794 0.532848 -1.470141 13 1 0 2.717288 -1.625913 0.678834 14 1 0 2.031774 -1.378987 -0.994707 15 1 0 -2.549161 -0.537832 -1.297089 16 1 0 -2.571434 -1.874492 -0.054432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509808 0.000000 3 C 2.497390 1.316316 0.000000 4 C 3.444696 3.942442 4.341590 0.000000 5 C 2.532491 2.920335 3.601640 1.315559 0.000000 6 C 1.555967 2.551346 3.596139 2.508968 1.510187 7 H 1.086975 2.136714 3.182452 4.398529 3.451328 8 H 2.206663 1.077551 2.075727 4.441306 3.246954 9 H 2.977359 2.833237 3.450857 2.066989 1.075098 10 H 2.164553 3.463704 4.425405 2.668623 2.143206 11 H 2.169674 2.892313 4.112744 3.281841 2.134715 12 H 1.083854 2.128777 2.604272 3.393928 2.864019 13 H 3.482299 2.093446 1.073545 5.075741 4.325822 14 H 2.746159 2.091114 1.074714 4.307215 3.851799 15 H 3.660874 4.473116 4.877897 1.075168 2.094493 16 H 4.339795 4.573967 4.771354 1.073523 2.089523 6 7 8 9 10 6 C 0.000000 7 H 2.164398 0.000000 8 H 2.872443 2.561833 0.000000 9 H 2.199294 3.877424 2.887068 0.000000 10 H 1.084391 2.531828 3.887380 3.061904 0.000000 11 H 1.086097 2.414172 2.810620 2.452659 1.751750 12 H 2.162152 1.754891 3.072585 3.489841 2.407116 13 H 4.477242 4.095000 2.422611 3.939508 5.385405 14 H 3.889671 3.473456 3.043640 3.927705 4.524373 15 H 2.772885 4.507551 5.094582 3.039384 2.508123 16 H 3.487963 5.347192 5.020655 2.406049 3.733723 11 12 13 14 15 11 H 0.000000 12 H 3.041886 0.000000 13 H 4.862183 3.676376 0.000000 14 H 4.619068 2.401297 1.825278 0.000000 15 H 3.652391 3.386337 5.729195 4.667327 0.000000 16 H 4.166719 4.270117 5.345096 4.724317 1.825200 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): 5.8348246 2.2196932 1.8235215 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 219.5684176036 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000166 -0.000073 0.000123 Rot= 1.000000 0.000031 -0.000226 0.000087 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=4723175. 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) = -231.690193692 A.U. after 10 cycles NFock= 10 Conv=0.62D-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=4698997. 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= 4.39D-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= 1.23D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-05 6.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.78D-08 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-12 2.01D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000427136 -0.000665913 -0.000813695 2 6 0.001011452 0.000997954 -0.000345302 3 6 0.000382918 0.000191376 0.000936126 4 6 -0.001069595 0.001021996 -0.000654395 5 6 -0.000059436 -0.000948151 -0.000339479 6 6 0.000237393 -0.000424633 0.001128743 7 1 -0.000159525 -0.000211346 -0.000228929 8 1 0.000181295 0.000186857 -0.000377755 9 1 0.000013001 -0.000156212 -0.000302155 10 1 0.000057247 -0.000004622 0.000336678 11 1 0.000149549 -0.000253979 0.000029738 12 1 -0.000123461 -0.000140019 0.000167222 13 1 0.000058463 0.000182524 0.000014685 14 1 -0.000069462 -0.000070838 0.000431836 15 1 -0.000095710 0.000179546 0.000220920 16 1 -0.000086991 0.000115460 -0.000204239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128743 RMS 0.000472872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000302 at pt 23 Maximum DWI gradient std dev = 0.077915622 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 17.13067 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683966 0.951405 -0.481672 2 6 0 1.546313 0.093111 0.412101 3 6 0 2.127496 -1.023294 0.026657 4 6 0 -2.213718 -0.901408 -0.357422 5 6 0 -1.367423 -0.238266 0.400829 6 6 0 -0.766663 1.104096 0.058054 7 1 0 1.126003 1.939975 -0.575818 8 1 0 1.670252 0.441591 1.424230 9 1 0 -1.031011 -0.675765 1.323414 10 1 0 -1.368610 1.604751 -0.692233 11 1 0 -0.752488 1.733975 0.942752 12 1 0 0.641319 0.509805 -1.470518 13 1 0 2.732218 -1.608842 0.692963 14 1 0 2.020195 -1.398770 -0.974595 15 1 0 -2.570940 -0.507692 -1.292007 16 1 0 -2.585668 -1.868104 -0.075297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509683 0.000000 3 C 2.498322 1.316321 0.000000 4 C 3.441646 3.964728 4.359875 0.000000 5 C 2.530281 2.932541 3.601490 1.315643 0.000000 6 C 1.555295 2.548980 3.592065 2.507715 1.510081 7 H 1.086982 2.136247 3.185424 4.390317 3.451919 8 H 2.205704 1.077591 2.075613 4.479190 3.276739 9 H 2.974418 2.839765 3.431986 2.067588 1.075054 10 H 2.164316 3.464302 4.432401 2.665922 2.142778 11 H 2.169055 2.873762 4.090974 3.281903 2.135781 12 H 1.083810 2.130001 2.607805 3.373684 2.845451 13 H 3.482810 2.093298 1.073555 5.105492 4.332537 14 H 2.748055 2.091220 1.074710 4.307469 3.835951 15 H 3.657871 4.496301 4.907140 1.075206 2.094454 16 H 4.336505 4.599694 4.789364 1.073518 2.089782 6 7 8 9 10 6 C 0.000000 7 H 2.163948 0.000000 8 H 2.871220 2.557645 0.000000 9 H 2.199755 3.886115 2.924973 0.000000 10 H 1.084401 2.519726 3.881627 3.062280 0.000000 11 H 1.086112 2.424297 2.787784 2.455468 1.751994 12 H 2.161510 1.755219 3.072933 3.465302 2.417529 13 H 4.472730 4.096808 2.422147 3.928103 5.390986 14 H 3.885522 3.479342 3.043641 3.887601 4.537055 15 H 2.770549 4.491257 5.125113 3.039746 2.503546 16 H 3.487195 5.341206 5.069134 2.407285 3.731294 11 12 13 14 15 11 H 0.000000 12 H 3.043873 0.000000 13 H 4.835286 3.679833 0.000000 14 H 4.601965 2.406221 1.825338 0.000000 15 H 3.650477 3.374282 5.768546 4.687568 0.000000 16 H 4.167966 4.244353 5.379344 4.716247 1.825190 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): 5.8807525 2.2066234 1.8184948 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 219.5266702756 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000178 -0.000051 0.000131 Rot= 1.000000 0.000022 -0.000223 0.000086 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=4723175. 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) = -231.690532606 A.U. after 10 cycles NFock= 10 Conv=0.70D-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=4698997. 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= 4.39D-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= 1.24D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-08 4.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 1.96D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000333065 -0.000568374 -0.000662177 2 6 0.000956627 0.000907824 -0.000310537 3 6 0.000368485 0.000197867 0.000840144 4 6 -0.001056765 0.000970253 -0.000523059 5 6 -0.000081611 -0.000916519 -0.000369516 6 6 0.000219615 -0.000450015 0.000957648 7 1 -0.000144067 -0.000185173 -0.000186501 8 1 0.000161028 0.000152019 -0.000372805 9 1 0.000001749 -0.000133086 -0.000309408 10 1 0.000056971 -0.000018811 0.000292561 11 1 0.000123522 -0.000230333 0.000016329 12 1 -0.000092162 -0.000116933 0.000146183 13 1 0.000048945 0.000166233 0.000000633 14 1 -0.000054589 -0.000043626 0.000421160 15 1 -0.000085210 0.000153846 0.000239469 16 1 -0.000089474 0.000114827 -0.000180125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056765 RMS 0.000433458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000277 at pt 30 Maximum DWI gradient std dev = 0.084083387 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 17.42109 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679852 0.944184 -0.488547 2 6 0 1.557079 0.103934 0.407684 3 6 0 2.132048 -1.020730 0.037195 4 6 0 -2.227412 -0.891178 -0.363240 5 6 0 -1.367179 -0.247582 0.396328 6 6 0 -0.763608 1.097128 0.068537 7 1 0 1.115745 1.933453 -0.601962 8 1 0 1.697151 0.473785 1.410099 9 1 0 -1.020173 -0.704140 1.305618 10 1 0 -1.370990 1.611607 -0.667900 11 1 0 -0.736358 1.713942 0.962109 12 1 0 0.626096 0.488565 -1.470413 13 1 0 2.747300 -1.591765 0.706460 14 1 0 2.009066 -1.417729 -0.953887 15 1 0 -2.594679 -0.477115 -1.285097 16 1 0 -2.601505 -1.861022 -0.095124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509562 0.000000 3 C 2.499232 1.316328 0.000000 4 C 3.440412 3.988351 4.379728 0.000000 5 C 2.528566 2.945331 3.601572 1.315735 0.000000 6 C 1.554770 2.546967 3.587635 2.506493 1.509963 7 H 1.086977 2.135720 3.188822 4.383175 3.452305 8 H 2.204774 1.077611 2.075470 4.517748 3.307298 9 H 2.970872 2.846312 3.412568 2.068211 1.075019 10 H 2.164156 3.464613 4.438201 2.662744 2.142237 11 H 2.168543 2.856460 4.069600 3.281225 2.136731 12 H 1.083762 2.131178 2.611272 3.357384 2.828388 13 H 3.483306 2.093153 1.073561 5.136423 4.339579 14 H 2.749906 2.091322 1.074699 4.309740 3.819863 15 H 3.657476 4.521086 4.938210 1.075246 2.094428 16 H 4.334890 4.626845 4.809378 1.073513 2.090042 6 7 8 9 10 6 C 0.000000 7 H 2.163557 0.000000 8 H 2.871181 2.552852 0.000000 9 H 2.200172 3.893315 2.963490 0.000000 10 H 1.084408 2.508342 3.876365 3.062765 0.000000 11 H 1.086128 2.434089 2.767788 2.458794 1.752187 12 H 2.161017 1.755467 3.073227 3.440798 2.427674 13 H 4.468061 4.098915 2.421656 3.916723 5.395440 14 H 3.880409 3.486014 3.043608 3.845889 4.547905 15 H 2.768281 4.477137 5.156365 3.040134 2.498220 16 H 3.486445 5.335998 5.118151 2.408541 3.728458 11 12 13 14 15 11 H 0.000000 12 H 3.045487 0.000000 13 H 4.809255 3.683212 0.000000 14 H 4.584295 2.411091 1.825385 0.000000 15 H 3.647467 3.367531 5.809086 4.710511 0.000000 16 H 4.168559 4.222486 5.415233 4.710769 1.825180 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): 5.9300899 2.1925958 1.8125683 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 219.4709893965 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= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000190 -0.000028 0.000142 Rot= 1.000000 0.000007 -0.000221 0.000085 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=4723161. 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) = -231.690838321 A.U. after 10 cycles NFock= 10 Conv=0.73D-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=4698978. 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= 4.39D-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= 1.25D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-05 7.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-08 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 1.90D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000243141 -0.000473516 -0.000525341 2 6 0.000887868 0.000812187 -0.000269637 3 6 0.000353386 0.000202703 0.000746048 4 6 -0.001029127 0.000915874 -0.000392858 5 6 -0.000099080 -0.000882924 -0.000400988 6 6 0.000199912 -0.000461125 0.000793906 7 1 -0.000126841 -0.000158883 -0.000148358 8 1 0.000138705 0.000118263 -0.000358778 9 1 -0.000010159 -0.000108470 -0.000319699 10 1 0.000055093 -0.000029704 0.000250391 11 1 0.000099731 -0.000206728 0.000005401 12 1 -0.000064595 -0.000096381 0.000123544 13 1 0.000039942 0.000148627 -0.000010065 14 1 -0.000038989 -0.000018339 0.000401920 15 1 -0.000072544 0.000126402 0.000260599 16 1 -0.000090161 0.000112015 -0.000156085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029127 RMS 0.000395196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000274 at pt 37 Maximum DWI gradient std dev = 0.091342644 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 17.71149 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676465 0.937478 -0.494681 2 6 0 1.568080 0.114679 0.403350 3 6 0 2.136967 -1.017844 0.047675 4 6 0 -2.242435 -0.880710 -0.368104 5 6 0 -1.366910 -0.257330 0.391024 6 6 0 -0.760535 1.089501 0.078049 7 1 0 1.105545 1.927567 -0.625431 8 1 0 1.723853 0.505086 1.395599 9 1 0 -1.008479 -0.733112 1.285886 10 1 0 -1.372671 1.616878 -0.645218 11 1 0 -0.721655 1.693558 0.979893 12 1 0 0.613293 0.469244 -1.469974 13 1 0 2.762419 -1.574829 0.719326 14 1 0 1.998759 -1.435544 -0.932815 15 1 0 -2.620671 -0.446137 -1.276027 16 1 0 -2.618897 -1.853312 -0.113656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509449 0.000000 3 C 2.500100 1.316338 0.000000 4 C 3.441193 4.013224 4.401232 0.000000 5 C 2.527335 2.958498 3.601864 1.315835 0.000000 6 C 1.554381 2.545299 3.582924 2.505357 1.509834 7 H 1.086959 2.135157 3.192546 4.377397 3.452534 8 H 2.203893 1.077609 2.075302 4.556592 3.338153 9 H 2.966534 2.852416 3.392355 2.068844 1.074997 10 H 2.164072 3.464696 4.442907 2.659178 2.141608 11 H 2.168125 2.840449 4.048759 3.279745 2.137542 12 H 1.083712 2.132295 2.614627 3.345397 2.812904 13 H 3.483777 2.093017 1.073563 5.168450 4.346831 14 H 2.751664 2.091413 1.074679 4.314449 3.803743 15 H 3.660054 4.547577 4.971333 1.075286 2.094426 16 H 4.335101 4.655219 4.831385 1.073509 2.090295 6 7 8 9 10 6 C 0.000000 7 H 2.163213 0.000000 8 H 2.872222 2.547611 0.000000 9 H 2.200514 3.898903 3.001801 0.000000 10 H 1.084414 2.497694 3.871625 3.063373 0.000000 11 H 1.086148 2.443458 2.750598 2.462646 1.752337 12 H 2.160671 1.755640 3.073457 3.416222 2.437487 13 H 4.463305 4.101266 2.421159 3.905016 5.398884 14 H 3.874454 3.493254 3.043538 3.802568 4.557031 15 H 2.766191 4.465694 5.188188 3.040545 2.492279 16 H 3.485744 5.331832 5.167144 2.409774 3.725300 11 12 13 14 15 11 H 0.000000 12 H 3.046782 0.000000 13 H 4.784247 3.686464 0.000000 14 H 4.566221 2.415838 1.825417 0.000000 15 H 3.643312 3.366609 5.850900 4.736650 0.000000 16 H 4.168412 4.204869 5.452520 4.708323 1.825172 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): 5.9830043 2.1776550 1.8057188 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 219.4015961098 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000201 -0.000004 0.000155 Rot= 1.000000 -0.000013 -0.000219 0.000083 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=4723175. 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) = -231.691112099 A.U. after 10 cycles NFock= 10 Conv=0.73D-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=4698997. 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= 4.38D-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= 1.25D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-08 4.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 1.89D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000161871 -0.000385890 -0.000406673 2 6 0.000806934 0.000713950 -0.000225531 3 6 0.000339565 0.000205891 0.000656599 4 6 -0.000985248 0.000862509 -0.000267825 5 6 -0.000113923 -0.000848239 -0.000431773 6 6 0.000179545 -0.000458924 0.000642292 7 1 -0.000108719 -0.000133447 -0.000115308 8 1 0.000115537 0.000087744 -0.000334643 9 1 -0.000023677 -0.000082152 -0.000333348 10 1 0.000051868 -0.000037389 0.000211281 11 1 0.000078804 -0.000183779 -0.000003273 12 1 -0.000041515 -0.000078612 0.000100474 13 1 0.000032080 0.000130599 -0.000016801 14 1 -0.000023452 0.000003013 0.000373144 15 1 -0.000056703 0.000097394 0.000284502 16 1 -0.000089226 0.000107332 -0.000133117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985248 RMS 0.000359161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000278 at pt 41 Maximum DWI gradient std dev = 0.099749179 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29038 NET REACTION COORDINATE UP TO THIS POINT = 18.00186 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673863 0.931328 -0.500092 2 6 0 1.579144 0.125211 0.399227 3 6 0 2.142328 -1.014608 0.058041 4 6 0 -2.258801 -0.870038 -0.371854 5 6 0 -1.366547 -0.267490 0.384796 6 6 0 -0.757465 1.081289 0.086484 7 1 0 1.095636 1.922385 -0.646151 8 1 0 1.749776 0.535066 1.381110 9 1 0 -0.995702 -0.762672 1.263927 10 1 0 -1.373710 1.620663 -0.624346 11 1 0 -0.708450 1.672905 0.996082 12 1 0 0.603010 0.451911 -1.469352 13 1 0 2.777464 -1.558169 0.731595 14 1 0 1.989741 -1.451880 -0.911693 15 1 0 -2.649116 -0.414808 -1.264461 16 1 0 -2.637739 -1.845048 -0.130656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509349 0.000000 3 C 2.500913 1.316347 0.000000 4 C 3.444108 4.039172 4.424438 0.000000 5 C 2.526551 2.971786 3.602382 1.315942 0.000000 6 C 1.554110 2.543940 3.578042 2.504349 1.509694 7 H 1.086931 2.134579 3.196463 4.373226 3.452643 8 H 2.203075 1.077586 2.075114 4.595203 3.368710 9 H 2.961224 2.857599 3.371181 2.069475 1.074990 10 H 2.164064 3.464596 4.446664 2.655321 2.140920 11 H 2.167778 2.825717 4.028595 3.277407 2.138198 12 H 1.083663 2.133345 2.617844 3.337965 2.799027 13 H 3.484220 2.092894 1.073561 5.201451 4.354187 14 H 2.753294 2.091486 1.074650 4.322046 3.787919 15 H 3.665860 4.575769 5.006666 1.075326 2.094453 16 H 4.337217 4.684528 4.855335 1.073506 2.090529 6 7 8 9 10 6 C 0.000000 7 H 2.162909 0.000000 8 H 2.874139 2.542114 0.000000 9 H 2.200755 3.902771 3.038997 0.000000 10 H 1.084418 2.487806 3.867369 3.064107 0.000000 11 H 1.086176 2.452324 2.736019 2.467040 1.752452 12 H 2.160471 1.755743 3.073618 3.391446 2.446924 13 H 4.458545 4.103777 2.420670 3.892682 5.401462 14 H 3.867873 3.500800 3.043433 3.757819 4.564635 15 H 2.764364 4.457347 5.220303 3.040975 2.485871 16 H 3.485116 5.328918 5.215426 2.410951 3.721915 11 12 13 14 15 11 H 0.000000 12 H 3.047805 0.000000 13 H 4.760398 3.689558 0.000000 14 H 4.547979 2.420419 1.825431 0.000000 15 H 3.637964 3.371869 5.894004 4.766441 0.000000 16 H 4.167456 4.191728 5.490920 4.709371 1.825165 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): 6.0396255 2.1618775 1.7979599 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 219.3193736153 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000210 0.000018 0.000171 Rot= 1.000000 -0.000038 -0.000217 0.000080 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=4723134. 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) = -231.691355906 A.U. after 10 cycles NFock= 10 Conv=0.69D-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=4698946. 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= 4.38D-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= 1.26D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 7.38D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 4.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 1.90D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.11D-08. 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 -0.000092492 -0.000309114 -0.000307815 2 6 0.000716830 0.000616204 -0.000181033 3 6 0.000328786 0.000207235 0.000573604 4 6 -0.000924724 0.000812878 -0.000151588 5 6 -0.000129119 -0.000812991 -0.000459641 6 6 0.000159518 -0.000445070 0.000506239 7 1 -0.000090620 -0.000109766 -0.000087696 8 1 0.000092928 0.000062398 -0.000300415 9 1 -0.000039838 -0.000053888 -0.000350021 10 1 0.000047674 -0.000042148 0.000176028 11 1 0.000061038 -0.000162009 -0.000010073 12 1 -0.000023203 -0.000063612 0.000078278 13 1 0.000025835 0.000113078 -0.000019510 14 1 -0.000008883 0.000018706 0.000334832 15 1 -0.000036756 0.000066866 0.000310820 16 1 -0.000086973 0.000101233 -0.000112007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924724 RMS 0.000326137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000258 at pt 13 Maximum DWI gradient std dev = 0.109644325 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 18.29222 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672067 0.925740 -0.504815 2 6 0 1.590068 0.135380 0.395455 3 6 0 2.148225 -1.010993 0.068216 4 6 0 -2.276462 -0.859192 -0.374346 5 6 0 -1.366045 -0.278002 0.377553 6 6 0 -0.754423 1.072589 0.093753 7 1 0 1.086241 1.917920 -0.664121 8 1 0 1.774274 0.563285 1.367086 9 1 0 -0.981721 -0.792738 1.239504 10 1 0 -1.374166 1.623098 -0.605409 11 1 0 -0.696768 1.652089 1.010660 12 1 0 0.595264 0.436564 -1.468681 13 1 0 2.792352 -1.541899 0.743315 14 1 0 1.982547 -1.466418 -0.890915 15 1 0 -2.680062 -0.383208 -1.250106 16 1 0 -2.657882 -1.836307 -0.145923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509265 0.000000 3 C 2.501667 1.316357 0.000000 4 C 3.449178 4.065934 4.449354 0.000000 5 C 2.526157 2.984930 3.603201 1.316051 0.000000 6 C 1.553938 2.542838 3.573140 2.503497 1.509543 7 H 1.086895 2.134009 3.200415 4.370823 3.452661 8 H 2.202327 1.077544 2.074911 4.632977 3.398314 9 H 2.954798 2.861454 3.349046 2.070092 1.074997 10 H 2.164139 3.464349 4.449656 2.651281 2.140201 11 H 2.167477 2.812206 4.009263 3.274172 2.138693 12 H 1.083619 2.134327 2.620908 3.335171 2.786740 13 H 3.484634 2.092786 1.073555 5.235277 4.361591 14 H 2.754787 2.091541 1.074613 4.332980 3.772851 15 H 3.674993 4.605520 5.044248 1.075365 2.094512 16 H 4.341229 4.714416 4.881154 1.073505 2.090738 6 7 8 9 10 6 C 0.000000 7 H 2.162638 0.000000 8 H 2.876642 2.536577 0.000000 9 H 2.200876 3.904859 3.074180 0.000000 10 H 1.084421 2.478703 3.863497 3.064959 0.000000 11 H 1.086214 2.460626 2.723707 2.471992 1.752537 12 H 2.160413 1.755788 3.073710 3.366353 2.455963 13 H 4.453884 4.106341 2.420201 3.879571 5.403344 14 H 3.860975 3.508353 3.043294 3.712063 4.571011 15 H 2.762859 4.452371 5.252299 3.041420 2.479165 16 H 3.484577 5.327402 5.262247 2.412045 3.718405 11 12 13 14 15 11 H 0.000000 12 H 3.048602 0.000000 13 H 4.737825 3.692484 0.000000 14 H 4.529878 2.424811 1.825428 0.000000 15 H 3.631384 3.383425 5.938317 4.800238 0.000000 16 H 4.165640 4.183132 5.530142 4.714383 1.825160 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): 6.1000270 2.1453594 1.7893384 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 219.2256473464 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= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000215 0.000039 0.000189 Rot= 1.000000 -0.000069 -0.000214 0.000075 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=4723105. 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) = -231.691572149 A.U. after 10 cycles NFock= 10 Conv=0.64D-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=4698906. 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= 4.37D-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= 1.26D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 7.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 1.91D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000036677 -0.000245431 -0.000228538 2 6 0.000621577 0.000521965 -0.000138488 3 6 0.000322109 0.000206383 0.000497818 4 6 -0.000848406 0.000768266 -0.000047222 5 6 -0.000147708 -0.000777157 -0.000482441 6 6 0.000140490 -0.000421702 0.000387725 7 1 -0.000073406 -0.000088583 -0.000065421 8 1 0.000072193 0.000043460 -0.000257631 9 1 -0.000059358 -0.000023678 -0.000368411 10 1 0.000042947 -0.000044392 0.000145060 11 1 0.000046408 -0.000141794 -0.000015408 12 1 -0.000009480 -0.000051172 0.000058201 13 1 0.000021416 0.000096882 -0.000018732 14 1 0.000003874 0.000027782 0.000288447 15 1 -0.000012220 0.000034939 0.000338279 16 1 -0.000083757 0.000094232 -0.000093237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848406 RMS 0.000296630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000416 at pt 13 Maximum DWI gradient std dev = 0.121888351 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29034 NET REACTION COORDINATE UP TO THIS POINT = 18.58255 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671066 0.920681 -0.508896 2 6 0 1.600646 0.145028 0.392174 3 6 0 2.154777 -1.006977 0.078107 4 6 0 -2.295305 -0.848208 -0.375469 5 6 0 -1.365405 -0.288773 0.369244 6 6 0 -0.751437 1.063514 0.099794 7 1 0 1.077557 1.914125 -0.679426 8 1 0 1.796705 0.589340 1.354010 9 1 0 -0.966575 -0.823142 1.212479 10 1 0 -1.374100 1.624350 -0.588484 11 1 0 -0.686590 1.631236 1.023621 12 1 0 0.589989 0.423121 -1.468068 13 1 0 2.807048 -1.526094 0.754539 14 1 0 1.977726 -1.478887 -0.870921 15 1 0 -2.713367 -0.351451 -1.232759 16 1 0 -2.679151 -1.827160 -0.159304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509199 0.000000 3 C 2.502366 1.316365 0.000000 4 C 3.456317 4.093193 4.475955 0.000000 5 C 2.526088 2.997693 3.604477 1.316161 0.000000 6 C 1.553841 2.541928 3.568401 2.502815 1.509384 7 H 1.086852 2.133460 3.204231 4.370249 3.452612 8 H 2.201652 1.077488 2.074698 4.669281 3.426337 9 H 2.947189 2.863718 3.326174 2.070684 1.075017 10 H 2.164298 3.463985 4.452100 2.647175 2.139476 11 H 2.167194 2.799819 3.990931 3.270024 2.139026 12 H 1.083582 2.135243 2.623814 3.336911 2.775982 13 H 3.485025 2.092694 1.073546 5.269769 4.369071 14 H 2.756147 2.091578 1.074570 4.347646 3.759109 15 H 3.687368 4.636551 5.083986 1.075402 2.094599 16 H 4.347044 4.744504 4.908760 1.073505 2.090915 6 7 8 9 10 6 C 0.000000 7 H 2.162393 0.000000 8 H 2.879397 2.531223 0.000000 9 H 2.200869 3.905178 3.106583 0.000000 10 H 1.084422 2.470397 3.859861 3.065904 0.000000 11 H 1.086264 2.468321 2.713201 2.477505 1.752598 12 H 2.160491 1.755782 3.073747 3.340868 2.464602 13 H 4.449447 4.108833 2.419757 3.865758 5.404721 14 H 3.854143 3.515609 3.043132 3.665988 4.576525 15 H 2.761701 4.450856 5.283674 3.041869 2.472351 16 H 3.484137 5.327344 5.306871 2.413039 3.714872 11 12 13 14 15 11 H 0.000000 12 H 3.049215 0.000000 13 H 4.716635 3.695237 0.000000 14 H 4.512287 2.428998 1.825411 0.000000 15 H 3.623551 3.401102 5.983655 4.838222 0.000000 16 H 4.162945 4.178984 5.569931 4.723790 1.825155 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): 6.1642093 2.1282005 1.7799276 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 219.1218663831 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= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000216 0.000059 0.000207 Rot= 1.000000 -0.000104 -0.000210 0.000068 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=4723119. 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) = -231.691763401 A.U. after 10 cycles NFock= 10 Conv=0.55D-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=4698925. 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= 4.37D-02 4.32D-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= 1.27D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 3.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 1.89D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000005412 -0.000195496 -0.000167080 2 6 0.000525669 0.000433740 -0.000099569 3 6 0.000319424 0.000203014 0.000429097 4 6 -0.000758386 0.000728347 0.000042857 5 6 -0.000171752 -0.000740095 -0.000498233 6 6 0.000122768 -0.000391129 0.000287360 7 1 -0.000057776 -0.000070398 -0.000048024 8 1 0.000054242 0.000031074 -0.000209430 9 1 -0.000082207 0.000007954 -0.000386145 10 1 0.000038097 -0.000044595 0.000118462 11 1 0.000034637 -0.000123336 -0.000019614 12 1 0.000000193 -0.000040974 0.000041215 13 1 0.000018699 0.000082580 -0.000015497 14 1 0.000014257 0.000030421 0.000237031 15 1 0.000016590 0.000002093 0.000364536 16 1 -0.000079866 0.000086801 -0.000076967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758386 RMS 0.000270846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000439 at pt 11 Maximum DWI gradient std dev = 0.137748558 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29032 NET REACTION COORDINATE UP TO THIS POINT = 18.87288 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670810 0.916073 -0.512392 2 6 0 1.610689 0.154011 0.389510 3 6 0 2.162115 -1.002546 0.087612 4 6 0 -2.315167 -0.837120 -0.375167 5 6 0 -1.364679 -0.299674 0.359871 6 6 0 -0.748539 1.054186 0.104580 7 1 0 1.069732 1.910895 -0.692227 8 1 0 1.816507 0.612902 1.342351 9 1 0 -0.950490 -0.853640 1.182853 10 1 0 -1.373565 1.624613 -0.573601 11 1 0 -0.677858 1.610483 1.034979 12 1 0 0.587035 0.411414 -1.467582 13 1 0 2.821580 -1.510788 0.765311 14 1 0 1.975791 -1.489089 -0.852158 15 1 0 -2.748694 -0.319696 -1.212353 16 1 0 -2.701364 -1.817663 -0.170711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509152 0.000000 3 C 2.503017 1.316372 0.000000 4 C 3.465339 4.120609 4.504174 0.000000 5 C 2.526282 3.009904 3.606443 1.316266 0.000000 6 C 1.553796 2.541153 3.564035 2.502303 1.509218 7 H 1.086807 2.132940 3.207739 4.371459 3.452519 8 H 2.201046 1.077426 2.074484 4.703526 3.452246 9 H 2.938427 2.864331 3.303034 2.071242 1.075048 10 H 2.164542 3.463528 4.454233 2.643127 2.138768 11 H 2.166903 2.788439 3.973773 3.264973 2.139204 12 H 1.083553 2.136098 2.626554 3.342901 2.766663 13 H 3.485397 2.092615 1.073536 5.304780 4.376750 14 H 2.757394 2.091606 1.074527 4.366338 3.747327 15 H 3.702712 4.668467 5.125645 1.075432 2.094705 16 H 4.354494 4.774426 4.938073 1.073506 2.091060 6 7 8 9 10 6 C 0.000000 7 H 2.162166 0.000000 8 H 2.882060 2.526256 0.000000 9 H 2.200740 3.903829 3.135675 0.000000 10 H 1.084423 2.462870 3.856292 3.066897 0.000000 11 H 1.086326 2.475391 2.703979 2.483565 1.752637 12 H 2.160697 1.755738 3.073747 3.314989 2.472854 13 H 4.445380 4.111120 2.419340 3.851584 5.405799 14 H 3.847801 3.522274 3.042960 3.620523 4.581585 15 H 2.760885 4.452689 5.313879 3.042309 2.465628 16 H 3.483795 5.328723 5.348659 2.413925 3.711419 11 12 13 14 15 11 H 0.000000 12 H 3.049678 0.000000 13 H 4.696926 3.697818 0.000000 14 H 4.495607 2.432962 1.825386 0.000000 15 H 3.614478 3.424435 6.029744 4.880367 0.000000 16 H 4.159381 4.179022 5.610099 4.737943 1.825148 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): 6.2320918 2.1104911 1.7698177 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 219.0093145651 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= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000210 0.000077 0.000225 Rot= 1.000000 -0.000142 -0.000205 0.000061 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=4723119. 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) = -231.691932153 A.U. after 10 cycles NFock= 10 Conv=0.43D-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=4698925. 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= 4.36D-02 3.84D-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= 1.27D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 4.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 1.87D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.000034787 -0.000158444 -0.000120737 2 6 0.000433395 0.000353088 -0.000065277 3 6 0.000319244 0.000197071 0.000366724 4 6 -0.000657720 0.000691449 0.000116974 5 6 -0.000201545 -0.000700709 -0.000505396 6 6 0.000106361 -0.000355523 0.000204647 7 1 -0.000044189 -0.000055418 -0.000034816 8 1 0.000039393 0.000024200 -0.000160044 9 1 -0.000107390 0.000039849 -0.000400149 10 1 0.000033454 -0.000043240 0.000096049 11 1 0.000025301 -0.000106673 -0.000022920 12 1 0.000006548 -0.000032666 0.000027864 13 1 0.000017265 0.000070409 -0.000011059 14 1 0.000022108 0.000027990 0.000184735 15 1 0.000048430 -0.000030684 0.000386492 16 1 -0.000075443 0.000079301 -0.000063087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700709 RMS 0.000248629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 13 Maximum DWI gradient std dev = 0.158397841 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29032 NET REACTION COORDINATE UP TO THIS POINT = 19.16320 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671222 0.911810 -0.515360 2 6 0 1.620048 0.162205 0.387563 3 6 0 2.170369 -0.997693 0.096628 4 6 0 -2.335841 -0.825965 -0.373441 5 6 0 -1.363967 -0.310561 0.349493 6 6 0 -0.745761 1.044726 0.108124 7 1 0 1.062860 1.908081 -0.702756 8 1 0 1.833247 0.633745 1.332503 9 1 0 -0.933847 -0.883931 1.150776 10 1 0 -1.372608 1.624087 -0.560737 11 1 0 -0.670483 1.589970 1.044770 12 1 0 0.586186 0.401203 -1.467250 13 1 0 2.836029 -1.495966 0.775654 14 1 0 1.977162 -1.496917 -0.835023 15 1 0 -2.785545 -0.288125 -1.188973 16 1 0 -2.724341 -1.807858 -0.180121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509122 0.000000 3 C 2.503631 1.316381 0.000000 4 C 3.475979 4.147851 4.533915 0.000000 5 C 2.526689 3.021474 3.609380 1.316363 0.000000 6 C 1.553783 2.540469 3.560256 2.501948 1.509053 7 H 1.086763 2.132450 3.210781 4.374314 3.452404 8 H 2.200504 1.077365 2.074277 4.735218 3.475658 9 H 2.928641 2.863438 3.280293 2.071758 1.075087 10 H 2.164865 3.462999 4.456292 2.639251 2.138096 11 H 2.166583 2.777943 3.957956 3.259061 2.139241 12 H 1.083534 2.136895 2.629117 3.352701 2.758670 13 H 3.485756 2.092548 1.073526 5.340184 4.384834 14 H 2.758555 2.091633 1.074489 4.389218 3.738136 15 H 3.720597 4.700800 5.168882 1.075453 2.094819 16 H 4.363351 4.803866 4.969018 1.073508 2.091174 6 7 8 9 10 6 C 0.000000 7 H 2.161948 0.000000 8 H 2.884318 2.521847 0.000000 9 H 2.200504 3.900994 3.161198 0.000000 10 H 1.084422 2.456079 3.852615 3.067888 0.000000 11 H 1.086399 2.481838 2.695519 2.490138 1.752654 12 H 2.161021 1.755663 3.073736 3.288788 2.480743 13 H 4.441840 4.113073 2.418951 3.837613 5.406783 14 H 3.842367 3.528095 3.042794 3.576747 4.586595 15 H 2.760376 4.457572 5.342371 3.042728 2.459192 16 H 3.483547 5.331439 5.387120 2.414704 3.708139 11 12 13 14 15 11 H 0.000000 12 H 3.050021 0.000000 13 H 4.678788 3.700225 0.000000 14 H 4.480236 2.436675 1.825358 0.000000 15 H 3.604211 3.452707 6.076244 4.926443 0.000000 16 H 4.154988 4.182851 5.650531 4.757070 1.825135 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): 6.3035185 2.0923073 1.7591083 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 218.8889632946 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000199 0.000094 0.000241 Rot= 1.000000 -0.000179 -0.000197 0.000052 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=4723063. 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) = -231.692080608 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4698853. 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= 4.36D-02 3.76D-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= 1.28D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 5.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 1.83D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 288 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 0.000053162 -0.000132225 -0.000086483 2 6 0.000348279 0.000280440 -0.000036106 3 6 0.000318874 0.000188897 0.000309799 4 6 -0.000549950 0.000655172 0.000174232 5 6 -0.000235492 -0.000657866 -0.000502710 6 6 0.000091107 -0.000316713 0.000138318 7 1 -0.000032835 -0.000043533 -0.000025021 8 1 0.000027430 0.000020941 -0.000113850 9 1 -0.000133131 0.000070410 -0.000407441 10 1 0.000029234 -0.000040788 0.000077460 11 1 0.000017937 -0.000091707 -0.000025455 12 1 0.000010342 -0.000025911 0.000018194 13 1 0.000016538 0.000060279 -0.000006573 14 1 0.000027630 0.000022667 0.000135892 15 1 0.000081350 -0.000062016 0.000401076 16 1 -0.000070476 0.000071954 -0.000051332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657866 RMS 0.000229419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000487 at pt 17 Maximum DWI gradient std dev = 0.184068975 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29032 NET REACTION COORDINATE UP TO THIS POINT = 19.45352 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672206 0.907763 -0.517856 2 6 0 1.628618 0.169519 0.386397 3 6 0 2.179652 -0.992420 0.105066 4 6 0 -2.357101 -0.814775 -0.370350 5 6 0 -1.363398 -0.321284 0.338212 6 6 0 -0.743134 1.035245 0.110476 7 1 0 1.056979 1.905511 -0.711289 8 1 0 1.846648 0.651751 1.324755 9 1 0 -0.917120 -0.913705 1.116527 10 1 0 -1.371269 1.622967 -0.549824 11 1 0 -0.664357 1.569831 1.053056 12 1 0 0.587179 0.392203 -1.467062 13 1 0 2.850516 -1.481582 0.785579 14 1 0 1.982135 -1.502344 -0.819827 15 1 0 -2.823331 -0.256928 -1.162848 16 1 0 -2.747917 -1.797771 -0.187577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509106 0.000000 3 C 2.504220 1.316392 0.000000 4 C 3.487921 4.174620 4.565052 0.000000 5 C 2.527270 3.032387 3.613583 1.316449 0.000000 6 C 1.553783 2.539847 3.557264 2.501730 1.508894 7 H 1.086723 2.131983 3.213227 4.378599 3.452288 8 H 2.200016 1.077312 2.074085 4.763988 3.496350 9 H 2.918032 2.861336 3.258718 2.072229 1.075128 10 H 2.165255 3.462419 4.458494 2.635652 2.137471 11 H 2.166218 2.768220 3.943628 3.252354 2.139153 12 H 1.083524 2.137638 2.631490 3.365762 2.751877 13 H 3.486107 2.092490 1.073516 5.375879 4.393575 14 H 2.759659 2.091669 1.074459 4.416305 3.732097 15 H 3.740495 4.733061 5.213290 1.075461 2.094928 16 H 4.373356 4.832570 5.001516 1.073511 2.091258 6 7 8 9 10 6 C 0.000000 7 H 2.161728 0.000000 8 H 2.885917 2.518127 0.000000 9 H 2.200185 3.896916 3.183147 0.000000 10 H 1.084420 2.449957 3.848675 3.068824 0.000000 11 H 1.086483 2.487688 2.687348 2.497172 1.752647 12 H 2.161449 1.755564 3.073739 3.262399 2.488297 13 H 4.438975 4.114582 2.418589 3.824538 5.407864 14 H 3.838218 3.532870 3.042649 3.535767 4.591927 15 H 2.760124 4.465070 5.368666 3.043114 2.453220 16 H 3.483384 5.335335 5.421931 2.415383 3.705109 11 12 13 14 15 11 H 0.000000 12 H 3.050269 0.000000 13 H 4.662295 3.702453 0.000000 14 H 4.466528 2.440108 1.825334 0.000000 15 H 3.592832 3.485039 6.122800 4.976066 0.000000 16 H 4.149835 4.189980 5.691173 4.781256 1.825113 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): 6.3782750 2.0737130 1.7479039 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 218.7614859267 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= 9.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000183 0.000109 0.000255 Rot= 1.000000 -0.000215 -0.000188 0.000043 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=4723033. 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) = -231.692210547 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=4698811. 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= 4.35D-02 4.04D-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= 1.29D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-05 5.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 1.83D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.21D-08. 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 0.000062529 -0.000114105 -0.000061446 2 6 0.000272793 0.000215278 -0.000012242 3 6 0.000314921 0.000179148 0.000257545 4 6 -0.000438544 0.000617122 0.000214520 5 6 -0.000270662 -0.000610853 -0.000489422 6 6 0.000076803 -0.000276112 0.000086674 7 1 -0.000023660 -0.000034364 -0.000017885 8 1 0.000017842 0.000019127 -0.000074414 9 1 -0.000157373 0.000098037 -0.000405990 10 1 0.000025534 -0.000037645 0.000062231 11 1 0.000012120 -0.000078243 -0.000027281 12 1 0.000012240 -0.000020407 0.000011817 13 1 0.000015944 0.000051861 -0.000002862 14 1 0.000031185 0.000016799 0.000094041 15 1 0.000113192 -0.000090501 0.000406117 16 1 -0.000064862 0.000064858 -0.000041402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617122 RMS 0.000212340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 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 19 Maximum DWI gradient std dev = 0.214139751 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 19.74385 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673657 0.903802 -0.519934 2 6 0 1.636335 0.175894 0.386040 3 6 0 2.190048 -0.986732 0.112859 4 6 0 -2.378719 -0.803579 -0.366002 5 6 0 -1.363106 -0.331709 0.326165 6 6 0 -0.740688 1.025837 0.111713 7 1 0 1.052083 1.903008 -0.718115 8 1 0 1.856579 0.666895 1.319273 9 1 0 -0.900803 -0.942672 1.080482 10 1 0 -1.369583 1.621429 -0.540760 11 1 0 -0.659367 1.550184 1.059917 12 1 0 0.589732 0.384120 -1.466985 13 1 0 2.865169 -1.467563 0.795084 14 1 0 1.990871 -1.505411 -0.806774 15 1 0 -2.861443 -0.226275 -1.134315 16 1 0 -2.771934 -1.787421 -0.193176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509102 0.000000 3 C 2.504793 1.316406 0.000000 4 C 3.500834 4.200666 4.597443 0.000000 5 C 2.527998 3.042679 3.619317 1.316521 0.000000 6 C 1.553783 2.539271 3.555228 2.501624 1.508749 7 H 1.086689 2.131532 3.214977 4.384061 3.452190 8 H 2.199571 1.077271 2.073913 4.789592 3.514234 9 H 2.906841 2.858411 3.239073 2.072655 1.075172 10 H 2.165699 3.461803 4.461020 2.632406 2.136902 11 H 2.165800 2.759172 3.930907 3.244937 2.138962 12 H 1.083522 2.138326 2.633658 3.381493 2.746157 13 H 3.486455 2.092439 1.073507 5.411779 4.403221 14 H 2.760732 2.091719 1.074442 4.447490 3.729650 15 H 3.761844 4.764790 5.258450 1.075457 2.095026 16 H 4.384238 4.860343 5.035477 1.073514 2.091318 6 7 8 9 10 6 C 0.000000 7 H 2.161497 0.000000 8 H 2.886665 2.515181 0.000000 9 H 2.199813 3.891864 3.201700 0.000000 10 H 1.084418 2.444424 3.844344 3.069658 0.000000 11 H 1.086574 2.492979 2.679077 2.504605 1.752612 12 H 2.161968 1.755447 3.073776 3.235995 2.495545 13 H 4.436918 4.115556 2.418251 3.813071 5.409204 14 H 3.835655 3.536453 3.042535 3.498598 4.597885 15 H 2.760068 4.474679 5.392363 3.043462 2.447849 16 H 3.483294 5.340218 5.452917 2.415976 3.702386 11 12 13 14 15 11 H 0.000000 12 H 3.050441 0.000000 13 H 4.647504 3.704497 0.000000 14 H 4.454768 2.443235 1.825315 0.000000 15 H 3.580446 3.520492 6.169073 5.028760 0.000000 16 H 4.144006 4.199878 5.732007 4.810441 1.825083 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): 6.4561135 2.0547662 1.7363090 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 218.6273634665 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= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000162 0.000123 0.000264 Rot= 1.000000 -0.000247 -0.000177 0.000033 Ang= -0.04 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=4723033. 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) = -231.692323275 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=4698811. 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= 4.35D-02 3.90D-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= 1.34D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-05 5.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 1.89D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000064827 -0.000101171 -0.000043171 2 6 0.000208346 0.000156566 0.000006244 3 6 0.000303941 0.000168533 0.000209443 4 6 -0.000326441 0.000575446 0.000238412 5 6 -0.000303681 -0.000559632 -0.000465322 6 6 0.000063327 -0.000234754 0.000047861 7 1 -0.000016447 -0.000027361 -0.000012739 8 1 0.000010104 0.000016908 -0.000043907 9 1 -0.000178314 0.000121527 -0.000395148 10 1 0.000022347 -0.000034140 0.000049856 11 1 0.000007512 -0.000066035 -0.000028414 12 1 0.000012760 -0.000015880 0.000008078 13 1 0.000015016 0.000044716 -0.000000350 14 1 0.000033084 0.000012328 0.000061352 15 1 0.000142104 -0.000115078 0.000400840 16 1 -0.000058485 0.000058026 -0.000033036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575446 RMS 0.000196431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000523 at pt 19 Maximum DWI gradient std dev = 0.247938022 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29034 NET REACTION COORDINATE UP TO THIS POINT = 20.03419 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675470 0.899808 -0.521641 2 6 0 1.643174 0.181297 0.386485 3 6 0 2.201608 -0.980638 0.119963 4 6 0 -2.400484 -0.792403 -0.360531 5 6 0 -1.363211 -0.341719 0.313510 6 6 0 -0.738445 1.016581 0.111929 7 1 0 1.048133 1.900411 -0.723513 8 1 0 1.863026 0.679208 1.316112 9 1 0 -0.885342 -0.970593 1.043064 10 1 0 -1.367583 1.619618 -0.533429 11 1 0 -0.655404 1.531136 1.065443 12 1 0 0.593568 0.376676 -1.466976 13 1 0 2.880111 -1.453831 0.804158 14 1 0 2.003413 -1.506191 -0.795965 15 1 0 -2.899317 -0.196311 -1.103775 16 1 0 -2.796249 -1.776821 -0.197050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509106 0.000000 3 C 2.505360 1.316425 0.000000 4 C 3.514403 4.225789 4.630935 0.000000 5 C 2.528851 3.052412 3.626792 1.316579 0.000000 6 C 1.553771 2.538738 3.554274 2.501602 1.508624 7 H 1.086663 2.131086 3.215960 4.390440 3.452122 8 H 2.199157 1.077245 2.073764 4.811891 3.529322 9 H 2.895313 2.855055 3.222031 2.073038 1.075217 10 H 2.166179 3.461165 4.464009 2.629567 2.136392 11 H 2.165326 2.750729 3.919880 3.236903 2.138687 12 H 1.083527 2.138962 2.635615 3.399311 2.741388 13 H 3.486804 2.092392 1.073499 5.447813 4.413990 14 H 2.761796 2.091788 1.074436 4.482567 3.731098 15 H 3.784106 4.795590 5.303974 1.075440 2.095104 16 H 4.395741 4.887046 5.070798 1.073516 2.091360 6 7 8 9 10 6 C 0.000000 7 H 2.161246 0.000000 8 H 2.886439 2.513058 0.000000 9 H 2.199421 3.886102 3.217130 0.000000 10 H 1.084415 2.439397 3.839532 3.070355 0.000000 11 H 1.086671 2.497753 2.670414 2.512373 1.752547 12 H 2.162563 1.755316 3.073861 3.209768 2.502505 13 H 4.435771 4.115928 2.417935 3.803844 5.410927 14 H 3.834897 3.538750 3.042457 3.466093 4.604696 15 H 2.760146 4.485889 5.413160 3.043769 2.443175 16 H 3.483263 5.345884 5.480017 2.416496 3.700005 11 12 13 14 15 11 H 0.000000 12 H 3.050550 0.000000 13 H 4.634454 3.706356 0.000000 14 H 4.445167 2.446039 1.825304 0.000000 15 H 3.567173 3.558156 6.214769 5.084024 0.000000 16 H 4.137594 4.212022 5.773024 4.844450 1.825045 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): 6.5367777 2.0355234 1.7244246 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 218.4869954540 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= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000138 0.000136 0.000270 Rot= 1.000000 -0.000275 -0.000165 0.000024 Ang= -0.04 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=4723005. 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) = -231.692419626 A.U. after 10 cycles NFock= 10 Conv=0.31D-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=4698777. 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= 4.35D-02 3.92D-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= 1.39D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 5.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 1.93D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.34D-08. 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 0.000061789 -0.000090721 -0.000029761 2 6 0.000155449 0.000103279 0.000019335 3 6 0.000282977 0.000157564 0.000165250 4 6 -0.000215784 0.000529056 0.000247051 5 6 -0.000331525 -0.000504883 -0.000430713 6 6 0.000050673 -0.000193327 0.000020099 7 1 -0.000010896 -0.000021936 -0.000009039 8 1 0.000003868 0.000013047 -0.000023104 9 1 -0.000194745 0.000140265 -0.000375551 10 1 0.000019596 -0.000030506 0.000039842 11 1 0.000003858 -0.000054834 -0.000028849 12 1 0.000012276 -0.000012077 0.000006248 13 1 0.000013463 0.000038391 0.000000892 14 1 0.000033455 0.000010457 0.000038559 15 1 0.000166825 -0.000135188 0.000385779 16 1 -0.000051279 0.000051412 -0.000026036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529056 RMS 0.000180907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000512 at pt 23 Maximum DWI gradient std dev = 0.285889099 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29034 NET REACTION COORDINATE UP TO THIS POINT = 20.32453 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677553 0.895678 -0.523019 2 6 0 1.649128 0.185706 0.387705 3 6 0 2.214352 -0.974144 0.126353 4 6 0 -2.422210 -0.781268 -0.354087 5 6 0 -1.363813 -0.351225 0.300407 6 6 0 -0.736427 1.007539 0.111217 7 1 0 1.045078 1.897588 -0.727727 8 1 0 1.866054 0.688743 1.315245 9 1 0 -0.871108 -0.997275 1.004716 10 1 0 -1.365297 1.617643 -0.527721 11 1 0 -0.652376 1.512786 1.069721 12 1 0 0.598436 0.369634 -1.466986 13 1 0 2.895439 -1.440310 0.812789 14 1 0 2.019717 -1.504764 -0.787422 15 1 0 -2.936469 -0.167150 -1.071661 16 1 0 -2.820733 -1.765987 -0.199339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509118 0.000000 3 C 2.505927 1.316448 0.000000 4 C 3.528345 4.249834 4.665376 0.000000 5 C 2.529817 3.061655 3.636151 1.316625 0.000000 6 C 1.553740 2.538253 3.554490 2.501640 1.508525 7 H 1.086647 2.130634 3.216131 4.397495 3.452097 8 H 2.198765 1.077234 2.073637 4.830819 3.541676 9 H 2.883678 2.851620 3.208134 2.073384 1.075263 10 H 2.166677 3.460521 4.467556 2.627164 2.135940 11 H 2.164799 2.742847 3.910613 3.228347 2.138347 12 H 1.083539 2.139547 2.637357 3.418688 2.737470 13 H 3.487154 2.092347 1.073492 5.483916 4.426045 14 H 2.762868 2.091877 1.074442 4.521277 3.736616 15 H 3.806805 4.825138 5.349527 1.075414 2.095161 16 H 4.407633 4.912574 5.107364 1.073517 2.091390 6 7 8 9 10 6 C 0.000000 7 H 2.160966 0.000000 8 H 2.885173 2.511780 0.000000 9 H 2.199036 3.879866 3.229728 0.000000 10 H 1.084410 2.434806 3.834189 3.070893 0.000000 11 H 1.086770 2.502048 2.661168 2.520412 1.752448 12 H 2.163217 1.755174 3.074003 3.183914 2.509182 13 H 4.435609 4.115652 2.417637 3.797367 5.413125 14 H 3.836086 3.539701 3.042416 3.438920 4.612504 15 H 2.760304 4.498238 5.430846 3.044037 2.439249 16 H 3.483277 5.352146 5.503238 2.416961 3.697983 11 12 13 14 15 11 H 0.000000 12 H 3.050609 0.000000 13 H 4.623179 3.708031 0.000000 14 H 4.437868 2.448513 1.825299 0.000000 15 H 3.553137 3.597218 6.259652 5.141380 0.000000 16 H 4.130694 4.225934 5.814214 4.883035 1.824999 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): 6.6200257 2.0160405 1.7123437 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 218.3407535154 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: "chk.chk" B after Tr= -0.000111 0.000148 0.000272 Rot= 1.000000 -0.000299 -0.000152 0.000014 Ang= -0.04 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=4723005. 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) = -231.692500010 A.U. after 10 cycles NFock= 10 Conv=0.35D-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=4698777. 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= 4.34D-02 3.98D-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= 1.45D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 5.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 1.97D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000054840 -0.000080514 -0.000019869 2 6 0.000114045 0.000054613 0.000027019 3 6 0.000249787 0.000146469 0.000124936 4 6 -0.000107953 0.000477551 0.000241911 5 6 -0.000351866 -0.000447683 -0.000386344 6 6 0.000038927 -0.000152301 0.000001826 7 1 -0.000006718 -0.000017557 -0.000006368 8 1 -0.000000992 0.000006973 -0.000011747 9 1 -0.000206032 0.000154105 -0.000348590 10 1 0.000017158 -0.000026875 0.000031738 11 1 0.000000994 -0.000044412 -0.000028567 12 1 0.000011039 -0.000008762 0.000005670 13 1 0.000011130 0.000032500 0.000001004 14 1 0.000032227 0.000011666 0.000025367 15 1 0.000186652 -0.000150685 0.000362271 16 1 -0.000043238 0.000044912 -0.000020257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477551 RMS 0.000165323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 25 Maximum DWI gradient std dev = 0.330387624 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 20.61488 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679825 0.891331 -0.524096 2 6 0 1.654205 0.189105 0.389661 3 6 0 2.228283 -0.967252 0.132015 4 6 0 -2.443739 -0.770195 -0.346820 5 6 0 -1.364988 -0.360152 0.287021 6 6 0 -0.734651 0.998766 0.109663 7 1 0 1.042868 1.894427 -0.730949 8 1 0 1.865756 0.695538 1.316598 9 1 0 -0.858391 -1.022568 0.965886 10 1 0 -1.362751 1.615580 -0.523555 11 1 0 -0.650213 1.495239 1.072821 12 1 0 0.604118 0.362802 -1.466974 13 1 0 2.911236 -1.426936 0.820954 14 1 0 2.039700 -1.501185 -0.781117 15 1 0 -2.972502 -0.138889 -1.038415 16 1 0 -2.845266 -1.754935 -0.200177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509136 0.000000 3 C 2.506498 1.316475 0.000000 4 C 3.542422 4.272682 4.700628 0.000000 5 C 2.530886 3.070463 3.647491 1.316660 0.000000 6 C 1.553685 2.537831 3.555939 2.501716 1.508455 7 H 1.086642 2.130170 3.215451 4.405020 3.452124 8 H 2.198391 1.077238 2.073532 4.846347 3.551368 9 H 2.872135 2.848390 3.197804 2.073696 1.075310 10 H 2.167176 3.459887 4.471724 2.625204 2.135546 11 H 2.164221 2.735514 3.903168 3.219365 2.137958 12 H 1.083555 2.140081 2.638887 3.439167 2.734327 13 H 3.487508 2.092302 1.073486 5.520033 4.439505 14 H 2.763956 2.091986 1.074457 4.563353 3.746301 15 H 3.829539 4.853184 5.394836 1.075380 2.095195 16 H 4.419719 4.936845 5.145065 1.073517 2.091412 6 7 8 9 10 6 C 0.000000 7 H 2.160651 0.000000 8 H 2.882838 2.511360 0.000000 9 H 2.198685 3.873357 3.239732 0.000000 10 H 1.084405 2.430590 3.828302 3.071260 0.000000 11 H 1.086871 2.505885 2.651236 2.528661 1.752315 12 H 2.163918 1.755024 3.074202 3.158638 2.515564 13 H 4.436492 4.114688 2.417352 3.794022 5.415863 14 H 3.839306 3.539262 3.042410 3.417605 4.621388 15 H 2.760492 4.511331 5.445282 3.044269 2.436091 16 H 3.483326 5.358838 5.522604 2.417382 3.696322 11 12 13 14 15 11 H 0.000000 12 H 3.050626 0.000000 13 H 4.613726 3.709524 0.000000 14 H 4.432976 2.450662 1.825300 0.000000 15 H 3.538463 3.636973 6.303546 5.200406 0.000000 16 H 4.123398 4.241207 5.855562 4.925929 1.824948 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): 6.7056489 1.9963684 1.7001479 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 218.1889832115 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= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000082 0.000159 0.000270 Rot= 1.000000 -0.000318 -0.000138 0.000005 Ang= -0.04 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=4723005. 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) = -231.692564488 A.U. after 10 cycles NFock= 10 Conv=0.38D-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=4698777. 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= 4.34D-02 4.04D-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= 1.50D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 5.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 2.00D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000045072 -0.000068825 -0.000012624 2 6 0.000083840 0.000010103 0.000029278 3 6 0.000202788 0.000135236 0.000088612 4 6 -0.000003872 0.000420939 0.000224597 5 6 -0.000363032 -0.000389235 -0.000333315 6 6 0.000028261 -0.000112013 -0.000008238 7 1 -0.000003670 -0.000013796 -0.000004425 8 1 -0.000004409 -0.000001402 -0.000009071 9 1 -0.000211881 0.000163102 -0.000315824 10 1 0.000014908 -0.000023295 0.000025177 11 1 -0.000001175 -0.000034596 -0.000027514 12 1 0.000009218 -0.000005730 0.000005840 13 1 0.000007963 0.000026751 0.000000225 14 1 0.000029174 0.000015942 0.000020981 15 1 0.000201209 -0.000161584 0.000331879 16 1 -0.000034393 0.000038402 -0.000015577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420939 RMS 0.000149630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000443 at pt 27 Maximum DWI gradient std dev = 0.387186032 at pt 263 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 20.90523 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682217 0.886693 -0.524893 2 6 0 1.658407 0.191459 0.392314 3 6 0 2.243407 -0.959952 0.136936 4 6 0 -2.464939 -0.759208 -0.338878 5 6 0 -1.366797 -0.368433 0.273526 6 6 0 -0.733137 0.990310 0.107336 7 1 0 1.041464 1.890835 -0.733325 8 1 0 1.862209 0.699573 1.320087 9 1 0 -0.847423 -1.046331 0.927054 10 1 0 -1.359965 1.613474 -0.520895 11 1 0 -0.648874 1.478626 1.074783 12 1 0 0.610430 0.356029 -1.466902 13 1 0 2.927576 -1.413652 0.828620 14 1 0 2.063297 -1.495456 -0.777015 15 1 0 -3.007090 -0.111624 -1.004506 16 1 0 -2.869746 -1.743682 -0.199675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509160 0.000000 3 C 2.507075 1.316507 0.000000 4 C 3.556428 4.294228 4.736582 0.000000 5 C 2.532049 3.078871 3.660891 1.316685 0.000000 6 C 1.553601 2.537490 3.558680 2.501811 1.508418 7 H 1.086648 2.129686 3.213877 4.412842 3.452211 8 H 2.198032 1.077255 2.073447 4.858438 3.558428 9 H 2.860862 2.845568 3.191390 2.073977 1.075358 10 H 2.167656 3.459284 4.476555 2.623684 2.135206 11 H 2.163597 2.728756 3.897628 3.210052 2.137534 12 H 1.083576 2.140565 2.640211 3.460359 2.731915 13 H 3.487867 2.092256 1.073479 5.556128 4.454464 14 H 2.765064 2.092116 1.074481 4.608573 3.760234 15 H 3.851968 4.879532 5.439693 1.075339 2.095204 16 H 4.431826 4.959777 5.183808 1.073516 2.091432 6 7 8 9 10 6 C 0.000000 7 H 2.160292 0.000000 8 H 2.879429 2.511818 0.000000 9 H 2.198387 3.866742 3.247270 0.000000 10 H 1.084399 2.426708 3.821889 3.071452 0.000000 11 H 1.086971 2.509266 2.640575 2.537056 1.752148 12 H 2.164650 1.754866 3.074456 3.134162 2.521617 13 H 4.438479 4.112995 2.417078 3.794104 5.419196 14 H 3.844626 3.537375 3.042438 3.402624 4.631389 15 H 2.760673 4.524839 5.456359 3.044464 2.433693 16 H 3.483399 5.365823 5.538102 2.417769 3.695012 11 12 13 14 15 11 H 0.000000 12 H 3.050612 0.000000 13 H 4.606176 3.710843 0.000000 14 H 4.430597 2.452502 1.825304 0.000000 15 H 3.523283 3.676814 6.346329 5.260758 0.000000 16 H 4.115797 4.257496 5.897054 4.972911 1.824892 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): 6.7934887 1.9765464 1.6879048 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 218.0319572748 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= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000052 0.000170 0.000264 Rot= 1.000000 -0.000333 -0.000122 -0.000003 Ang= -0.04 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=4722977. 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) = -231.692612855 A.U. after 10 cycles NFock= 10 Conv=0.41D-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=4698743. 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= 4.34D-02 4.13D-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= 1.55D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 5.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-12 2.02D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.000033311 -0.000054348 -0.000007549 2 6 0.000064762 -0.000030513 0.000026094 3 6 0.000140674 0.000123877 0.000056519 4 6 0.000095496 0.000359275 0.000196695 5 6 -0.000363566 -0.000330570 -0.000272998 6 6 0.000018889 -0.000072801 -0.000011070 7 1 -0.000001581 -0.000010328 -0.000003010 8 1 -0.000006183 -0.000011977 -0.000014356 9 1 -0.000211935 0.000167121 -0.000278484 10 1 0.000012728 -0.000019738 0.000019888 11 1 -0.000002684 -0.000025278 -0.000025592 12 1 0.000006931 -0.000002807 0.000006406 13 1 0.000003956 0.000020938 -0.000001178 14 1 0.000023971 0.000023109 0.000024680 15 1 0.000210017 -0.000167698 0.000295838 16 1 -0.000024788 0.000031738 -0.000011885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363566 RMS 0.000134152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000404 at pt 21 Maximum DWI gradient std dev = 0.469069005 at pt 258 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29034 NET REACTION COORDINATE UP TO THIS POINT = 21.19556 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001380 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00111 0.29052 3 -0.00423 0.58095 4 -0.00885 0.87137 5 -0.01441 1.16179 6 -0.02043 1.45220 7 -0.02657 1.74262 8 -0.03255 2.03303 9 -0.03818 2.32344 10 -0.04332 2.61381 11 -0.04786 2.90409 12 -0.05179 3.19425 13 -0.05516 3.48433 14 -0.05806 3.77447 15 -0.06057 4.06476 16 -0.06277 4.35514 17 -0.06471 4.64559 18 -0.06641 4.93607 19 -0.06790 5.22655 20 -0.06922 5.51704 21 -0.07037 5.80752 22 -0.07139 6.09799 23 -0.07230 6.38844 24 -0.07310 6.67888 25 -0.07383 6.96932 26 -0.07449 7.25976 27 -0.07510 7.55022 28 -0.07566 7.84070 29 -0.07618 8.13119 30 -0.07666 8.42169 31 -0.07711 8.71220 32 -0.07752 9.00271 33 -0.07790 9.29321 34 -0.07825 9.58371 35 -0.07856 9.87420 36 -0.07885 10.16470 37 -0.07910 10.45519 38 -0.07932 10.74566 39 -0.07952 11.03607 40 -0.07970 11.32628 41 -0.07986 11.61584 42 -0.08001 11.90449 43 -0.08018 12.19349 44 -0.08040 12.48336 45 -0.08066 12.77363 46 -0.08098 13.06404 47 -0.08135 13.35450 48 -0.08176 13.64498 49 -0.08221 13.93546 50 -0.08268 14.22595 51 -0.08318 14.51643 52 -0.08370 14.80692 53 -0.08421 15.09741 54 -0.08473 15.38789 55 -0.08523 15.67838 56 -0.08572 15.96885 57 -0.08618 16.25932 58 -0.08662 16.54979 59 -0.08702 16.84024 60 -0.08739 17.13067 61 -0.08773 17.42109 62 -0.08804 17.71149 63 -0.08831 18.00186 64 -0.08855 18.29222 65 -0.08877 18.58255 66 -0.08896 18.87288 67 -0.08913 19.16320 68 -0.08928 19.45352 69 -0.08941 19.74385 70 -0.08952 20.03419 71 -0.08962 20.32453 72 -0.08970 20.61488 73 -0.08976 20.90523 74 -0.08981 21.19556 -------------------------------------------------------------------------- Total number of points: 73 Total number of gradient calculations: 74 Total number of Hessian calculations: 74 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682217 0.886693 -0.524893 2 6 0 1.658407 0.191459 0.392314 3 6 0 2.243407 -0.959952 0.136936 4 6 0 -2.464939 -0.759208 -0.338878 5 6 0 -1.366797 -0.368433 0.273526 6 6 0 -0.733137 0.990310 0.107336 7 1 0 1.041464 1.890835 -0.733325 8 1 0 1.862209 0.699573 1.320087 9 1 0 -0.847423 -1.046331 0.927054 10 1 0 -1.359965 1.613474 -0.520895 11 1 0 -0.648874 1.478626 1.074783 12 1 0 0.610430 0.356029 -1.466902 13 1 0 2.927576 -1.413652 0.828620 14 1 0 2.063297 -1.495456 -0.777015 15 1 0 -3.007090 -0.111624 -1.004506 16 1 0 -2.869746 -1.743682 -0.199675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509160 0.000000 3 C 2.507075 1.316507 0.000000 4 C 3.556428 4.294228 4.736582 0.000000 5 C 2.532049 3.078871 3.660891 1.316685 0.000000 6 C 1.553601 2.537490 3.558680 2.501811 1.508418 7 H 1.086648 2.129686 3.213877 4.412842 3.452211 8 H 2.198032 1.077255 2.073447 4.858438 3.558428 9 H 2.860862 2.845568 3.191390 2.073977 1.075358 10 H 2.167656 3.459284 4.476555 2.623684 2.135206 11 H 2.163597 2.728756 3.897628 3.210052 2.137534 12 H 1.083576 2.140565 2.640211 3.460359 2.731915 13 H 3.487867 2.092256 1.073479 5.556128 4.454464 14 H 2.765064 2.092116 1.074481 4.608573 3.760234 15 H 3.851968 4.879532 5.439693 1.075339 2.095204 16 H 4.431826 4.959777 5.183808 1.073516 2.091432 6 7 8 9 10 6 C 0.000000 7 H 2.160292 0.000000 8 H 2.879429 2.511818 0.000000 9 H 2.198387 3.866742 3.247270 0.000000 10 H 1.084399 2.426708 3.821889 3.071452 0.000000 11 H 1.086971 2.509266 2.640575 2.537056 1.752148 12 H 2.164650 1.754866 3.074456 3.134162 2.521617 13 H 4.438479 4.112995 2.417078 3.794104 5.419196 14 H 3.844626 3.537375 3.042438 3.402624 4.631389 15 H 2.760673 4.524839 5.456359 3.044464 2.433693 16 H 3.483399 5.365823 5.538102 2.417769 3.695012 11 12 13 14 15 11 H 0.000000 12 H 3.050612 0.000000 13 H 4.606176 3.710843 0.000000 14 H 4.430597 2.452502 1.825304 0.000000 15 H 3.523283 3.676814 6.346329 5.260758 0.000000 16 H 4.115797 4.257496 5.897054 4.972911 1.824892 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): 6.7934887 1.9765464 1.6879048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17320 -11.16846 -11.16826 -11.16781 -11.15849 Alpha occ. eigenvalues -- -11.15425 -1.09976 -1.04954 -0.97669 -0.86568 Alpha occ. eigenvalues -- -0.76645 -0.74682 -0.65348 -0.63733 -0.59993 Alpha occ. eigenvalues -- -0.59628 -0.54881 -0.52211 -0.50761 -0.47379 Alpha occ. eigenvalues -- -0.46443 -0.36952 -0.35244 Alpha virt. eigenvalues -- 0.18485 0.19559 0.29143 0.30096 0.30554 Alpha virt. eigenvalues -- 0.31028 0.33363 0.36056 0.36347 0.37431 Alpha virt. eigenvalues -- 0.38096 0.38872 0.43635 0.50426 0.52540 Alpha virt. eigenvalues -- 0.59897 0.60608 0.86495 0.87542 0.94218 Alpha virt. eigenvalues -- 0.94839 0.96896 1.01333 1.02911 1.04111 Alpha virt. eigenvalues -- 1.09030 1.10091 1.11536 1.11932 1.14168 Alpha virt. eigenvalues -- 1.17361 1.19457 1.29440 1.31545 1.34775 Alpha virt. eigenvalues -- 1.34895 1.38393 1.39932 1.40446 1.43534 Alpha virt. eigenvalues -- 1.44720 1.53192 1.59821 1.64018 1.65509 Alpha virt. eigenvalues -- 1.74180 1.76922 2.00729 2.08889 2.33333 Alpha virt. eigenvalues -- 2.48616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455349 0.270570 -0.079364 0.000418 -0.091931 0.248764 2 C 0.270570 5.289746 0.541809 0.000187 -0.000745 -0.091302 3 C -0.079364 0.541809 5.195450 0.000062 0.000199 0.000487 4 C 0.000418 0.000187 0.000062 5.196533 0.543795 -0.080824 5 C -0.091931 -0.000745 0.000199 0.543795 5.290583 0.266631 6 C 0.248764 -0.091302 0.000487 -0.080824 0.266631 5.462433 7 H 0.386550 -0.048388 0.001182 -0.000026 0.004135 -0.044775 8 H -0.040463 0.397858 -0.041089 0.000001 0.000151 0.000131 9 H -0.001389 0.004078 0.001574 -0.039212 0.395388 -0.039345 10 H -0.037740 0.003550 -0.000049 0.001852 -0.050310 0.393745 11 H -0.048345 -0.001293 0.000176 0.000995 -0.047854 0.384012 12 H 0.388843 -0.048940 0.001795 0.001049 -0.000299 -0.041723 13 H 0.002585 -0.051582 0.395944 0.000000 0.000004 -0.000072 14 H -0.001819 -0.054317 0.399428 0.000007 0.000090 0.000002 15 H 0.000020 -0.000002 -0.000001 0.399696 -0.054722 -0.001864 16 H -0.000070 0.000001 0.000001 0.396730 -0.051681 0.002661 7 8 9 10 11 12 1 C 0.386550 -0.040463 -0.001389 -0.037740 -0.048345 0.388843 2 C -0.048388 0.397858 0.004078 0.003550 -0.001293 -0.048940 3 C 0.001182 -0.041089 0.001574 -0.000049 0.000176 0.001795 4 C -0.000026 0.000001 -0.039212 0.001852 0.000995 0.001049 5 C 0.004135 0.000151 0.395388 -0.050310 -0.047854 -0.000299 6 C -0.044775 0.000131 -0.039345 0.393745 0.384012 -0.041723 7 H 0.504541 -0.000744 0.000011 -0.002077 -0.000532 -0.021915 8 H -0.000744 0.460513 0.000067 -0.000039 0.001843 0.002209 9 H 0.000011 0.000067 0.442230 0.002169 -0.000260 0.000294 10 H -0.002077 -0.000039 0.002169 0.491850 -0.023269 -0.000863 11 H -0.000532 0.001843 -0.000260 -0.023269 0.513917 0.003157 12 H -0.021915 0.002209 0.000294 -0.000863 0.003157 0.489740 13 H -0.000062 -0.002088 0.000034 0.000001 0.000001 0.000056 14 H 0.000054 0.002295 0.000040 -0.000001 0.000006 0.002255 15 H -0.000002 0.000000 0.002189 0.002380 0.000071 0.000059 16 H 0.000001 0.000000 -0.001952 0.000056 -0.000064 -0.000012 13 14 15 16 1 C 0.002585 -0.001819 0.000020 -0.000070 2 C -0.051582 -0.054317 -0.000002 0.000001 3 C 0.395944 0.399428 -0.000001 0.000001 4 C 0.000000 0.000007 0.399696 0.396730 5 C 0.000004 0.000090 -0.054722 -0.051681 6 C -0.000072 0.000002 -0.001864 0.002661 7 H -0.000062 0.000054 -0.000002 0.000001 8 H -0.002088 0.002295 0.000000 0.000000 9 H 0.000034 0.000040 0.002189 -0.001952 10 H 0.000001 -0.000001 0.002380 0.000056 11 H 0.000001 0.000006 0.000071 -0.000064 12 H 0.000056 0.002255 0.000059 -0.000012 13 H 0.466672 -0.021378 0.000000 0.000000 14 H -0.021378 0.464638 0.000000 0.000000 15 H 0.000000 0.000000 0.472737 -0.021985 16 H 0.000000 0.000000 -0.021985 0.467823 Mulliken charges: 1 1 C -0.451977 2 C -0.211232 3 C -0.417604 4 C -0.421261 5 C -0.203435 6 C -0.458961 7 H 0.222048 8 H 0.219355 9 H 0.234085 10 H 0.218744 11 H 0.217440 12 H 0.224296 13 H 0.209886 14 H 0.208700 15 H 0.201423 16 H 0.208493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005633 2 C 0.008124 3 C 0.000983 4 C -0.011346 5 C 0.030650 6 C -0.022777 APT charges: 1 1 C -0.836024 2 C -0.576444 3 C -0.907742 4 C -0.943685 5 C -0.440606 6 C -0.914011 7 H 0.499242 8 H 0.472292 9 H 0.333264 10 H 0.471656 11 H 0.413884 12 H 0.356320 13 H 0.640147 14 H 0.351476 15 H 0.496921 16 H 0.583309 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019539 2 C -0.104152 3 C 0.083881 4 C 0.136545 5 C -0.107342 6 C -0.028471 Electronic spatial extent (au): = 762.9188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1466 Y= 0.2977 Z= 0.0360 Tot= 0.3338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5630 YY= -37.4313 ZZ= -38.7137 XY= -0.5752 XZ= 2.2023 YZ= -0.0616 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6603 YY= 1.4714 ZZ= 0.1890 XY= -0.5752 XZ= 2.2023 YZ= -0.0616 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0995 YYY= -0.8112 ZZZ= 1.2770 XYY= 0.3421 XXY= -5.4739 XXZ= -1.4001 XZZ= 2.8790 YZZ= 0.9538 YYZ= 0.4575 XYZ= 1.6092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -758.9129 YYYY= -217.1113 ZZZZ= -97.2683 XXXY= -11.2958 XXXZ= 4.8683 YYYX= -1.4317 YYYZ= 4.3467 ZZZX= -22.6774 ZZZY= 7.4261 XXYY= -145.8663 XXZZ= -137.1657 YYZZ= -51.9812 XXYZ= -0.7311 YYXZ= -8.6748 ZZXY= -4.8586 N-N= 2.180319572748D+02 E-N=-9.742862840298D+02 KE= 2.312794075644D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.784 -3.086 52.262 10.373 3.187 40.694 This type of calculation cannot be archived. ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 24 minutes 24.4 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 30 18:13:22 2013.