Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pg1910/Desktop/Y3CP/Gau-4847.inp" -scrdir="/Users/pg1910/Desktop/Y3CP/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 4871. 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: EM64M-G09RevD.01 24-Apr-2013 11-Feb-2014 ****************************************** %chk=PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk ---------------------------------------------------------------- # irc=(forward,maxpoints=47,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=47,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=47,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=47,44=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 -1.07045 1.20632 0.17846 C -1.38981 0.00003 -0.41412 C -1.07056 -1.20639 0.17838 C 1.07056 -1.20639 0.17838 C 1.38981 0.00004 -0.41412 C 1.07045 1.20632 0.17846 H -1.27605 2.12393 -0.34021 H -1.56725 0.00009 -1.47581 H 1.56725 0.0001 -1.47581 H 1.09606 1.28081 1.24979 H 1.27604 2.12393 -0.3402 H -1.09607 1.28082 1.24978 H -1.27679 -2.12409 -0.33987 H -1.09645 -1.28053 1.24977 H 1.09646 -1.28053 1.24977 H 1.27679 -2.12409 -0.33987 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 = 47 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 -1.070452 1.206321 0.178458 2 6 0 -1.389808 0.000030 -0.414117 3 6 0 -1.070560 -1.206392 0.178382 4 6 0 1.070565 -1.206389 0.178379 5 6 0 1.389808 0.000035 -0.414117 6 6 0 1.070448 1.206324 0.178461 7 1 0 -1.276049 2.123928 -0.340207 8 1 0 -1.567250 0.000089 -1.475813 9 1 0 1.567250 0.000098 -1.475813 10 1 0 1.096060 1.280815 1.249786 11 1 0 1.276044 2.123933 -0.340200 12 1 0 -1.096067 1.280816 1.249783 13 1 0 -1.276788 -2.124093 -0.339868 14 1 0 -1.096450 -1.280533 1.249770 15 1 0 1.096457 -1.280534 1.249766 16 1 0 1.276793 -2.124088 -0.339875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381402 0.000000 3 C 2.412713 1.381459 0.000000 4 C 3.225697 2.803557 2.141125 0.000000 5 C 2.803417 2.779616 2.803557 1.381459 0.000000 6 C 2.140899 2.803418 3.225695 2.412713 1.381402 7 H 1.073911 2.128226 3.376713 4.106889 3.409278 8 H 2.106755 1.076422 2.106813 3.339163 3.141877 9 H 3.339020 3.141876 3.339165 2.106813 1.076422 10 H 2.418071 3.254001 3.468191 2.708274 2.120203 11 H 2.572365 3.409280 4.106890 3.376713 2.128226 12 H 1.074217 2.120203 2.708275 3.468197 3.254003 13 H 3.376817 2.128423 1.073912 2.573096 3.410009 14 H 2.707919 2.120005 1.074262 2.418538 3.254205 15 H 3.468089 3.254207 2.418538 1.074262 2.120005 16 H 4.107292 3.410007 2.573096 1.073912 2.128422 6 7 8 9 10 6 C 0.000000 7 H 2.572365 0.000000 8 H 3.339023 2.425920 0.000000 9 H 2.106755 3.726205 3.134499 0.000000 10 H 1.074217 2.977553 4.020245 3.048139 0.000000 11 H 1.073911 2.552093 3.726211 2.425921 1.808673 12 H 2.418071 1.808673 3.048139 4.020245 2.192127 13 H 4.107292 4.248020 2.426291 3.727078 4.444188 14 H 3.468083 3.761733 3.048024 4.020462 3.371587 15 H 2.707920 4.443778 4.020462 3.048024 2.561349 16 H 3.376816 4.956071 3.727072 2.426291 3.762054 11 12 13 14 15 11 H 0.000000 12 H 2.977550 0.000000 13 H 4.956074 3.762055 0.000000 14 H 4.443773 2.561349 1.808608 0.000000 15 H 3.761733 3.371598 2.978392 2.192907 0.000000 16 H 4.248020 4.444193 2.553581 2.978395 1.808608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348235 3.7569180 2.3795821 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 228.8117403167 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= 7.50D-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=4724435. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.602802185 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=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= 4.62D-02 9.30D-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= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-12 4.59D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15182 Alpha occ. eigenvalues -- -11.15092 -1.09232 -1.03911 -0.94459 -0.87854 Alpha occ. eigenvalues -- -0.77580 -0.72509 -0.66471 -0.62744 -0.61201 Alpha occ. eigenvalues -- -0.56353 -0.54064 -0.52283 -0.50449 -0.48516 Alpha occ. eigenvalues -- -0.47667 -0.31324 -0.29224 Alpha virt. eigenvalues -- 0.14579 0.17041 0.26441 0.28738 0.30579 Alpha virt. eigenvalues -- 0.31835 0.34061 0.35703 0.37638 0.38680 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43023 0.48115 0.53563 Alpha virt. eigenvalues -- 0.59312 0.63302 0.84102 0.87169 0.96814 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00482 1.01016 1.07033 Alpha virt. eigenvalues -- 1.08296 1.09460 1.12969 1.16182 1.18638 Alpha virt. eigenvalues -- 1.25694 1.25800 1.31742 1.32590 1.32653 Alpha virt. eigenvalues -- 1.36841 1.37292 1.37379 1.40834 1.41336 Alpha virt. eigenvalues -- 1.43860 1.46711 1.47403 1.61219 1.78588 Alpha virt. eigenvalues -- 1.84862 1.86607 1.97367 2.11070 2.63439 Alpha virt. eigenvalues -- 2.69548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341852 0.439289 -0.105810 -0.019992 -0.032928 0.081121 2 C 0.439289 5.281902 0.439220 -0.032913 -0.085955 -0.032928 3 C -0.105810 0.439220 5.341644 0.081282 -0.032913 -0.019992 4 C -0.019992 -0.032913 0.081282 5.341644 0.439220 -0.105810 5 C -0.032928 -0.085955 -0.032913 0.439220 5.281902 0.439289 6 C 0.081121 -0.032928 -0.019992 -0.105810 0.439289 5.341852 7 H 0.392462 -0.044234 0.003245 0.000120 0.000417 -0.009475 8 H -0.043426 0.407729 -0.043416 0.000472 -0.000293 0.000473 9 H 0.000473 -0.000293 0.000472 -0.043416 0.407729 -0.043426 10 H -0.016246 -0.000075 0.000332 0.000912 -0.054288 0.395213 11 H -0.009475 0.000417 0.000120 0.003245 -0.044234 0.392462 12 H 0.395213 -0.054288 0.000912 0.000332 -0.000075 -0.016246 13 H 0.003243 -0.044204 0.392458 -0.009459 0.000415 0.000120 14 H 0.000910 -0.054344 0.395202 -0.016228 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016228 0.395202 -0.054344 0.000910 16 H 0.000120 0.000415 -0.009459 0.392458 -0.044204 0.003243 7 8 9 10 11 12 1 C 0.392462 -0.043426 0.000473 -0.016246 -0.009475 0.395213 2 C -0.044234 0.407729 -0.000293 -0.000075 0.000417 -0.054288 3 C 0.003245 -0.043416 0.000472 0.000332 0.000120 0.000912 4 C 0.000120 0.000472 -0.043416 0.000912 0.003245 0.000332 5 C 0.000417 -0.000293 0.407729 -0.054288 -0.044234 -0.000075 6 C -0.009475 0.000473 -0.043426 0.395213 0.392462 -0.016246 7 H 0.468301 -0.002364 -0.000007 0.000225 -0.000080 -0.023474 8 H -0.002364 0.469633 0.000042 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000042 0.469633 0.002370 -0.002364 -0.000006 10 H 0.000225 -0.000006 0.002370 0.477342 -0.023474 -0.001569 11 H -0.000080 -0.000007 -0.002364 -0.023474 0.468301 0.000225 12 H -0.023474 0.002370 -0.000006 -0.001569 0.000225 0.477342 13 H -0.000058 -0.002363 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000028 0.002372 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002372 0.001745 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002363 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003243 0.000910 0.000332 0.000120 2 C -0.044204 -0.054344 -0.000075 0.000415 3 C 0.392458 0.395202 -0.016228 -0.009459 4 C -0.009459 -0.016228 0.395202 0.392458 5 C 0.000415 -0.000075 -0.054344 -0.044204 6 C 0.000120 0.000332 0.000910 0.003243 7 H -0.000058 -0.000028 -0.000004 -0.000001 8 H -0.002363 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002363 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000058 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468305 -0.023487 0.000225 -0.000078 14 H -0.023487 0.477455 -0.001564 0.000225 15 H 0.000225 -0.001564 0.477455 -0.023487 16 H -0.000078 0.000225 -0.023487 0.468305 Mulliken charges: 1 1 C -0.427137 2 C -0.219663 3 C -0.427066 4 C -0.427066 5 C -0.219663 6 C -0.427137 7 H 0.214957 8 H 0.208798 9 H 0.208798 10 H 0.217620 11 H 0.214957 12 H 0.217621 13 H 0.214925 14 H 0.217566 15 H 0.217566 16 H 0.214925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005440 2 C -0.010865 3 C 0.005425 4 C 0.005425 5 C -0.010865 6 C 0.005440 APT charges: 1 1 C -0.985621 2 C -0.350660 3 C -0.985956 4 C -0.985956 5 C -0.350660 6 C -0.985620 7 H 0.528785 8 H 0.443702 9 H 0.443702 10 H 0.410389 11 H 0.528786 12 H 0.410390 13 H 0.529033 14 H 0.410326 15 H 0.410327 16 H 0.529033 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046445 2 C 0.093041 3 C -0.046596 4 C -0.046596 5 C 0.093041 6 C -0.046445 Electronic spatial extent (au): = 587.9122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8219 YY= -35.7142 ZZ= -36.1416 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1783 ZZ= 2.7510 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0006 ZZZ= 1.4115 XYY= 0.0000 XXY= -0.0083 XXZ= -2.2519 XZZ= 0.0000 YZZ= 0.0040 YYZ= -1.4208 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3594 YYYY= -307.7328 ZZZZ= -89.1515 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0006 ZZZX= 0.0000 ZZZY= 0.0026 XXYY= -116.4992 XXZZ= -76.0234 YYZZ= -68.2363 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288117403167D+02 E-N=-9.959684245875D+02 KE= 2.312125751393D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.565 0.000 74.190 0.000 0.002 47.595 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 0.000103188 -0.000011422 -0.000074391 2 6 -0.000072129 -0.000034875 0.000046664 3 6 0.000089462 0.000052996 0.000011252 4 6 -0.000089489 0.000052993 0.000011254 5 6 0.000072114 -0.000034883 0.000046680 6 6 -0.000103161 -0.000011430 -0.000074386 7 1 -0.000036566 0.000003886 0.000005143 8 1 0.000028419 0.000001972 0.000044235 9 1 -0.000028405 0.000001969 0.000044231 10 1 0.000032793 -0.000010172 0.000006026 11 1 0.000036532 0.000003872 0.000005109 12 1 -0.000032765 -0.000010204 0.000006023 13 1 -0.000000216 0.000008583 -0.000027502 14 1 0.000005318 -0.000010939 -0.000011426 15 1 -0.000005335 -0.000010914 -0.000011431 16 1 0.000000239 0.000008568 -0.000027480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103188 RMS 0.000041989 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 0.2908 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 -1.091429 1.203153 0.185118 2 6 0 -1.389807 0.006598 -0.405809 3 6 0 -1.049584 -1.209564 0.188339 4 6 0 1.049588 -1.209561 0.188336 5 6 0 1.389807 0.006603 -0.405809 6 6 0 1.091425 1.203156 0.185122 7 1 0 -1.277024 2.124555 -0.333637 8 1 0 -1.567246 0.002934 -1.467506 9 1 0 1.567246 0.002942 -1.467506 10 1 0 1.081773 1.277500 1.256532 11 1 0 1.277018 2.124560 -0.333630 12 1 0 -1.081780 1.277502 1.256528 13 1 0 -1.275807 -2.123463 -0.329815 14 1 0 -1.110722 -1.283834 1.259636 15 1 0 1.110729 -1.283835 1.259632 16 1 0 1.275813 -2.123458 -0.329822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367469 0.000000 3 C 2.413082 1.395641 0.000000 4 C 3.225703 2.789749 2.099172 0.000000 5 C 2.817350 2.779614 2.789750 1.395641 0.000000 6 C 2.182854 2.817350 3.225701 2.413082 1.367469 7 H 1.073561 2.122185 3.382386 4.099013 3.406305 8 H 2.097164 1.076428 2.116589 3.325624 3.141874 9 H 3.352644 3.141874 3.325627 2.116589 1.076428 10 H 2.424100 3.238407 3.445172 2.706945 2.115052 11 H 2.593768 3.406307 4.099014 3.382386 2.122186 12 H 1.074030 2.115052 2.706947 3.445178 3.238409 13 H 3.371280 2.134462 1.074650 2.551698 3.412984 14 H 2.709256 2.125279 1.075607 2.412496 3.269798 15 H 3.491302 3.269800 2.412496 1.075607 2.125280 16 H 4.115257 3.412981 2.551698 1.074650 2.134462 6 7 8 9 10 6 C 0.000000 7 H 2.593769 0.000000 8 H 3.352647 2.423049 0.000000 9 H 2.097164 3.725153 3.134491 0.000000 10 H 1.074030 2.968175 4.007768 3.046402 0.000000 11 H 1.073561 2.554042 3.725159 2.423049 1.812249 12 H 2.424100 1.812249 3.046402 4.007768 2.163553 13 H 4.115257 4.248020 2.429164 3.728122 4.431843 14 H 3.491296 3.766071 3.049834 4.032940 3.371569 15 H 2.709257 4.456119 4.032940 3.049834 2.561501 16 H 3.371280 4.956067 3.728116 2.429164 3.757750 11 12 13 14 15 11 H 0.000000 12 H 2.968171 0.000000 13 H 4.956070 3.757751 0.000000 14 H 4.456114 2.561502 1.805155 0.000000 15 H 3.766072 3.371580 2.987787 2.221450 0.000000 16 H 4.248020 4.431848 2.551620 2.987790 1.805155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5347461 3.7563276 2.3793111 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 228.8086531138 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000094 0.015701 Rot= 1.000000 -0.000010 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=4724407. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.603904650 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= 4.63D-02 8.79D-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= 3.32D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 6.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-12 4.37D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.011814441 -0.001155703 -0.000322236 2 6 0.000023722 0.003514651 -0.000521310 3 6 0.012770877 -0.002225135 0.001563916 4 6 -0.012770899 -0.002225175 0.001563948 5 6 -0.000023747 0.003514644 -0.000521275 6 6 0.011814466 -0.001155676 -0.000322207 7 1 -0.000154412 -0.000064944 -0.000031872 8 1 -0.000073454 0.000139784 0.000056837 9 1 0.000073473 0.000139781 0.000056835 10 1 -0.000606072 -0.000196452 -0.000489777 11 1 0.000154373 -0.000064959 -0.000031907 12 1 0.000606107 -0.000196486 -0.000489781 13 1 0.000048932 0.000139969 0.000094638 14 1 -0.000676118 -0.000152140 -0.000350228 15 1 0.000676106 -0.000152113 -0.000350237 16 1 -0.000048914 0.000139953 0.000094658 ------------------------------------------------------------------- Cartesian Forces: Max 0.012770899 RMS 0.003682592 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 = 0.000005168 at pt 1 Maximum DWI gradient std dev = 0.028578902 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 0.29073 # 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 -1.111538 1.200777 0.183869 2 6 0 -1.389542 0.012717 -0.406312 3 6 0 -1.027505 -1.213083 0.190260 4 6 0 1.027509 -1.213080 0.190257 5 6 0 1.389542 0.012722 -0.406312 6 6 0 1.111534 1.200780 0.183872 7 1 0 -1.280264 2.125029 -0.334859 8 1 0 -1.568970 0.005482 -1.467506 9 1 0 1.568970 0.005490 -1.467506 10 1 0 1.068791 1.274299 1.253867 11 1 0 1.280258 2.125034 -0.334853 12 1 0 -1.068797 1.274300 1.253864 13 1 0 -1.274403 -2.122431 -0.328151 14 1 0 -1.124245 -1.287346 1.259846 15 1 0 1.124251 -1.287347 1.259843 16 1 0 1.274409 -2.122427 -0.328157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355392 0.000000 3 C 2.415331 1.410515 0.000000 4 C 3.225255 2.774998 2.055015 0.000000 5 C 2.831111 2.779085 2.774998 1.410515 0.000000 6 C 2.223071 2.831111 3.225254 2.415331 1.355392 7 H 1.073215 2.116344 3.388603 4.092010 3.405116 8 H 2.089262 1.076281 2.127503 3.312820 3.143085 9 H 3.367621 3.143085 3.312822 2.127504 1.076281 10 H 2.429842 3.223536 3.422395 2.705555 2.109656 11 H 2.616106 3.405118 4.092010 3.388603 2.116344 12 H 1.073369 2.109656 2.705555 3.422400 3.223537 13 H 3.366364 2.139679 1.075464 2.528728 3.414908 14 H 2.710839 2.129936 1.076517 2.404076 3.284111 15 H 3.513863 3.284113 2.404076 1.076517 2.129936 16 H 4.122935 3.414906 2.528729 1.075464 2.139679 6 7 8 9 10 6 C 0.000000 7 H 2.616107 0.000000 8 H 3.367623 2.420480 0.000000 9 H 2.089262 3.727395 3.137940 0.000000 10 H 1.073369 2.960718 3.996692 3.043998 0.000000 11 H 1.073215 2.560522 3.727400 2.420480 1.814525 12 H 2.429841 1.814525 3.043998 3.996692 2.137588 13 H 4.122935 4.247470 2.431649 3.729739 4.419402 14 H 3.513858 3.769845 3.050841 4.045155 3.372160 15 H 2.710839 4.468678 4.045155 3.050841 2.562253 16 H 3.366364 4.956539 3.729733 2.431648 3.752708 11 12 13 14 15 11 H 0.000000 12 H 2.960714 0.000000 13 H 4.956542 3.752709 0.000000 14 H 4.468673 2.562253 1.800458 0.000000 15 H 3.769846 3.372170 2.995435 2.248496 0.000000 16 H 4.247470 4.419406 2.548811 2.995438 1.800458 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5318766 3.7571340 2.3788711 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 228.7991430602 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000108 -0.000082 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=4724437. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.607016569 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.62D-02 8.04D-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= 3.21D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-05 1.34D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 8.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 6.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-12 4.34D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021385578 -0.001790701 -0.000621822 2 6 0.000426048 0.005713578 -0.000967393 3 6 0.023687872 -0.003742100 0.002380081 4 6 -0.023687873 -0.003742161 0.002380178 5 6 -0.000426064 0.005713565 -0.000967349 6 6 0.021385589 -0.001790616 -0.000621840 7 1 -0.000403153 -0.000012506 -0.000065471 8 1 -0.000226340 0.000221182 0.000006886 9 1 0.000226346 0.000221177 0.000006891 10 1 -0.001071461 -0.000295389 -0.000567314 11 1 0.000403138 -0.000012512 -0.000065484 12 1 0.001071480 -0.000295402 -0.000567319 13 1 0.000231334 0.000179410 0.000192816 14 1 -0.001105694 -0.000273472 -0.000357845 15 1 0.001105698 -0.000273462 -0.000357840 16 1 -0.000231341 0.000179409 0.000192827 ------------------------------------------------------------------- Cartesian Forces: Max 0.023687873 RMS 0.006704647 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 = 0.000013968 at pt 18 Maximum DWI gradient std dev = 0.018512287 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 0.58138 # 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 -1.131534 1.199057 0.183041 2 6 0 -1.389002 0.018006 -0.407177 3 6 0 -1.004953 -1.216462 0.192193 4 6 0 1.004958 -1.216460 0.192191 5 6 0 1.389002 0.018011 -0.407177 6 6 0 1.131530 1.199060 0.183044 7 1 0 -1.285930 2.125583 -0.335622 8 1 0 -1.571818 0.007593 -1.467634 9 1 0 1.571819 0.007602 -1.467634 10 1 0 1.057173 1.271428 1.250826 11 1 0 1.285923 2.125588 -0.335616 12 1 0 -1.057179 1.271429 1.250823 13 1 0 -1.271209 -2.121308 -0.326362 14 1 0 -1.136136 -1.290520 1.259123 15 1 0 1.136143 -1.290521 1.259120 16 1 0 1.271214 -2.121303 -0.326368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345188 0.000000 3 C 2.418851 1.425008 0.000000 4 C 3.224811 2.759382 2.009911 0.000000 5 C 2.845405 2.778004 2.759382 1.425008 0.000000 6 C 2.263064 2.845405 3.224809 2.418851 1.345188 7 H 1.072986 2.111309 3.395115 4.086074 3.406206 8 H 2.082826 1.076150 2.138849 3.300469 3.145017 9 H 3.384141 3.145018 3.300472 2.138849 1.076150 10 H 2.436358 3.209955 3.400392 2.704260 2.104789 11 H 2.640372 3.406208 4.086074 3.395115 2.111309 12 H 1.072811 2.104789 2.704261 3.400397 3.209956 13 H 3.362116 2.144077 1.076354 2.503713 3.414665 14 H 2.712189 2.133714 1.077512 2.393347 3.296230 15 H 3.535294 3.296231 2.393347 1.077512 2.133714 16 H 4.130071 3.414663 2.503714 1.076354 2.144077 6 7 8 9 10 6 C 0.000000 7 H 2.640373 0.000000 8 H 3.384143 2.418484 0.000000 9 H 2.082826 3.732830 3.143637 0.000000 10 H 1.072811 2.955762 3.987342 3.041733 0.000000 11 H 1.072986 2.571853 3.732835 2.418484 1.816236 12 H 2.436357 1.816236 3.041733 3.987341 2.114351 13 H 4.130072 4.246927 2.434150 3.730625 4.406760 14 H 3.535288 3.772984 3.051249 4.056272 3.372573 15 H 2.712190 4.481005 4.056272 3.051249 2.563179 16 H 3.362116 4.957329 3.730619 2.434150 3.747530 11 12 13 14 15 11 H 0.000000 12 H 2.955757 0.000000 13 H 4.957331 3.747530 0.000000 14 H 4.481000 2.563179 1.795053 0.000000 15 H 3.772985 3.372583 2.999883 2.272279 0.000000 16 H 4.246927 4.406765 2.542423 2.999886 1.795053 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5275489 3.7576737 2.3780055 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 228.7816322034 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000091 -0.000117 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=4724381. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.611633823 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= 4.60D-02 7.18D-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= 3.05D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 8.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-09 5.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-12 3.61D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027620968 -0.001564823 -0.000487813 2 6 0.000943892 0.006287364 -0.001547688 3 6 0.031727347 -0.004502787 0.002907408 4 6 -0.031727344 -0.004502869 0.002907532 5 6 -0.000943910 0.006287351 -0.001547635 6 6 0.027620973 -0.001564722 -0.000487806 7 1 -0.000889430 0.000031982 -0.000033514 8 1 -0.000397828 0.000216829 -0.000003432 9 1 0.000397836 0.000216824 -0.000003427 10 1 -0.001184574 -0.000332954 -0.000637550 11 1 0.000889415 0.000031981 -0.000033526 12 1 0.001184595 -0.000332964 -0.000637549 13 1 0.000546496 0.000210247 0.000222439 14 1 -0.001197041 -0.000345855 -0.000419942 15 1 0.001197047 -0.000345847 -0.000419942 16 1 -0.000546506 0.000210243 0.000222446 ------------------------------------------------------------------- Cartesian Forces: Max 0.031727347 RMS 0.008776900 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 = 0.000014294 at pt 28 Maximum DWI gradient std dev = 0.011115508 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 0.87203 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151307 1.198011 0.182589 2 6 0 -1.388171 0.022287 -0.408289 3 6 0 -0.981876 -1.219523 0.194058 4 6 0 0.981880 -1.219520 0.194055 5 6 0 1.388171 0.022293 -0.408289 6 6 0 1.151303 1.198013 0.182592 7 1 0 -1.295185 2.126232 -0.335782 8 1 0 -1.575577 0.008990 -1.467770 9 1 0 1.575577 0.008999 -1.467769 10 1 0 1.047733 1.269005 1.247555 11 1 0 1.295179 2.126236 -0.335775 12 1 0 -1.047739 1.269006 1.247551 13 1 0 -1.265530 -2.120031 -0.324773 14 1 0 -1.145550 -1.293498 1.257530 15 1 0 1.145557 -1.293499 1.257527 16 1 0 1.265536 -2.120026 -0.324779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336999 0.000000 3 C 2.423490 1.438746 0.000000 4 C 3.224140 2.742636 1.963757 0.000000 5 C 2.860140 2.776343 2.742636 1.438746 0.000000 6 C 2.302610 2.860140 3.224138 2.423490 1.336999 7 H 1.072848 2.107246 3.401906 4.081643 3.410604 8 H 2.077849 1.076010 2.150208 3.288083 3.147456 9 H 3.401960 3.147457 3.288085 2.150208 1.076010 10 H 2.444376 3.198399 3.379636 2.703138 2.100478 11 H 2.667508 3.410605 4.081643 3.401906 2.107246 12 H 1.072340 2.100478 2.703139 3.379641 3.198400 13 H 3.358551 2.147450 1.077293 2.476077 3.411548 14 H 2.713513 2.136612 1.078534 2.379583 3.305451 15 H 3.555095 3.305453 2.379582 1.078534 2.136612 16 H 4.136172 3.411546 2.476078 1.077293 2.147450 6 7 8 9 10 6 C 0.000000 7 H 2.667509 0.000000 8 H 3.401962 2.417174 0.000000 9 H 2.077849 3.742372 3.151155 0.000000 10 H 1.072340 2.954837 3.980249 3.039608 0.000000 11 H 1.072848 2.590364 3.742377 2.417174 1.817418 12 H 2.444374 1.817418 3.039608 3.980248 2.095473 13 H 4.136172 4.246380 2.436247 3.729759 4.394197 14 H 3.555089 3.775657 3.051009 4.065501 3.372983 15 H 2.713513 4.493374 4.065500 3.051009 2.564390 16 H 3.358550 4.958641 3.729753 2.436247 3.742353 11 12 13 14 15 11 H 0.000000 12 H 2.954832 0.000000 13 H 4.958643 3.742353 0.000000 14 H 4.493370 2.564390 1.789200 0.000000 15 H 3.775657 3.372993 3.000029 2.291108 0.000000 16 H 4.246380 4.394201 2.531066 3.000032 1.789200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5222782 3.7582256 2.3769160 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 228.7650015525 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000084 -0.000146 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=4724364. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.617194849 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= 4.58D-02 6.93D-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= 2.87D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-05 9.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 8.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-12 3.76D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030923664 -0.000915474 -0.000115221 2 6 0.001574521 0.005635833 -0.002025554 3 6 0.036553737 -0.004493441 0.003053455 4 6 -0.036553730 -0.004493539 0.003053588 5 6 -0.001574535 0.005635821 -0.002025495 6 6 0.030923665 -0.000915365 -0.000115202 7 1 -0.001517498 0.000073696 0.000033858 8 1 -0.000558379 0.000132839 -0.000005642 9 1 0.000558387 0.000132834 -0.000005636 10 1 -0.001041816 -0.000295483 -0.000653416 11 1 0.001517483 0.000073698 0.000033848 12 1 0.001041836 -0.000295493 -0.000653415 13 1 0.000963496 0.000230476 0.000211037 14 1 -0.000998047 -0.000368439 -0.000498623 15 1 0.000998055 -0.000368434 -0.000498624 16 1 -0.000963508 0.000230471 0.000211043 ------------------------------------------------------------------- Cartesian Forces: Max 0.036553737 RMS 0.009932700 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 = 0.000011937 at pt 33 Maximum DWI gradient std dev = 0.007751938 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 1.16266 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170882 1.197528 0.182468 2 6 0 -1.387003 0.025559 -0.409566 3 6 0 -0.958500 -1.222146 0.195788 4 6 0 0.958504 -1.222144 0.195785 5 6 0 1.387003 0.025564 -0.409566 6 6 0 1.170878 1.197531 0.182472 7 1 0 -1.308596 2.126951 -0.335309 8 1 0 -1.580115 0.009483 -1.467852 9 1 0 1.580116 0.009491 -1.467852 10 1 0 1.040732 1.267214 1.244231 11 1 0 1.308589 2.126956 -0.335303 12 1 0 -1.040738 1.267215 1.244228 13 1 0 -1.257096 -2.118661 -0.323478 14 1 0 -1.152054 -1.296262 1.255216 15 1 0 1.152061 -1.296263 1.255213 16 1 0 1.257102 -2.118657 -0.323484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330686 0.000000 3 C 2.429013 1.451494 0.000000 4 C 3.223240 2.724815 1.917004 0.000000 5 C 2.875201 2.774007 2.724815 1.451495 0.000000 6 C 2.341760 2.875202 3.223238 2.429013 1.330686 7 H 1.072793 2.104165 3.408970 4.078999 3.418712 8 H 2.074242 1.075881 2.161253 3.275543 3.150241 9 H 3.420961 3.150242 3.275545 2.161253 1.075881 10 H 2.454268 3.189146 3.360517 2.702388 2.096818 11 H 2.698092 3.418714 4.078999 3.408970 2.104165 12 H 1.071974 2.096818 2.702389 3.360521 3.189147 13 H 3.355671 2.149876 1.078210 2.445866 3.405345 14 H 2.714799 2.138671 1.079512 2.362699 3.311426 15 H 3.572931 3.311427 2.362698 1.079512 2.138671 16 H 4.141035 3.405343 2.445867 1.078210 2.149876 6 7 8 9 10 6 C 0.000000 7 H 2.698093 0.000000 8 H 3.420964 2.416619 0.000000 9 H 2.074242 3.756453 3.160231 0.000000 10 H 1.071974 2.958620 3.975692 3.037795 0.000000 11 H 1.072793 2.617185 3.756458 2.416619 1.818194 12 H 2.454267 1.818194 3.037795 3.975691 2.081469 13 H 4.141035 4.245941 2.437813 3.726714 4.381994 14 H 3.572926 3.777918 3.050133 4.072450 3.373402 15 H 2.714799 4.505883 4.072449 3.050132 2.565916 16 H 3.355671 4.960658 3.726709 2.437813 3.737468 11 12 13 14 15 11 H 0.000000 12 H 2.958616 0.000000 13 H 4.960660 3.737468 0.000000 14 H 4.505878 2.565916 1.783157 0.000000 15 H 3.777918 3.373411 2.995437 2.304115 0.000000 16 H 4.245941 4.381998 2.514198 2.995440 1.783157 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5166420 3.7585384 2.3756450 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 228.7548500722 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000080 -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=4724364. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.623224016 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= 4.57D-02 6.65D-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= 2.71D-03 1.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 7.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 8.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-12 3.65D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032080479 -0.000248557 0.000294343 2 6 0.002239176 0.004380765 -0.002280567 3 6 0.038478799 -0.003900982 0.002878729 4 6 -0.038478791 -0.003901090 0.002878862 5 6 -0.002239185 0.004380751 -0.002280504 6 6 0.032080476 -0.000248444 0.000294368 7 1 -0.002187585 0.000094120 0.000116110 8 1 -0.000678697 -0.000000070 0.000005710 9 1 0.000678704 -0.000000075 0.000005716 10 1 -0.000750096 -0.000203488 -0.000628290 11 1 0.002187570 0.000094124 0.000116102 12 1 0.000750114 -0.000203498 -0.000628291 13 1 0.001381642 0.000235624 0.000170317 14 1 -0.000631558 -0.000357399 -0.000556463 15 1 0.000631565 -0.000357397 -0.000556464 16 1 -0.001381654 0.000235618 0.000170322 ------------------------------------------------------------------- Cartesian Forces: Max 0.038478799 RMS 0.010351996 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 = 0.000009528 at pt 45 Maximum DWI gradient std dev = 0.005994876 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 1.45329 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190342 1.197448 0.182618 2 6 0 -1.385467 0.027906 -0.410920 3 6 0 -0.935126 -1.224247 0.197330 4 6 0 0.935131 -1.224245 0.197328 5 6 0 1.385467 0.027911 -0.410920 6 6 0 1.190338 1.197451 0.182621 7 1 0 -1.326516 2.127629 -0.334228 8 1 0 -1.585281 0.008952 -1.467804 9 1 0 1.585282 0.008961 -1.467804 10 1 0 1.036249 1.266206 1.240970 11 1 0 1.326510 2.127634 -0.334222 12 1 0 -1.036254 1.266206 1.240967 13 1 0 -1.246033 -2.117236 -0.322533 14 1 0 -1.155539 -1.298803 1.252371 15 1 0 1.155546 -1.298804 1.252367 16 1 0 1.246038 -2.117232 -0.322539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325967 0.000000 3 C 2.435150 1.463100 0.000000 4 C 3.222180 2.706107 1.870257 0.000000 5 C 2.890483 2.770933 2.706108 1.463100 0.000000 6 C 2.380681 2.890484 3.222179 2.435150 1.325967 7 H 1.072805 2.101950 3.416258 4.078316 3.430678 8 H 2.071809 1.075774 2.171671 3.262808 3.153206 9 H 3.441000 3.153206 3.262810 2.171671 1.075774 10 H 2.466282 3.182268 3.343331 2.702177 2.093816 11 H 2.732566 3.430679 4.078315 3.416258 2.101950 12 H 1.071716 2.093816 2.702178 3.343335 3.182269 13 H 3.353418 2.151486 1.079051 2.413537 3.396213 14 H 2.716036 2.139991 1.080394 2.342984 3.314123 15 H 3.588708 3.314125 2.342983 1.080394 2.139991 16 H 4.144663 3.396210 2.413538 1.079051 2.151486 6 7 8 9 10 6 C 0.000000 7 H 2.732567 0.000000 8 H 3.441002 2.416764 0.000000 9 H 2.071809 3.775224 3.170563 0.000000 10 H 1.071716 2.967484 3.973735 3.036373 0.000000 11 H 1.072805 2.653026 3.775229 2.416764 1.818665 12 H 2.466280 1.818665 3.036373 3.973734 2.072503 13 H 4.144663 4.245645 2.438732 3.721384 4.370473 14 H 3.588703 3.779811 3.048648 4.076971 3.373920 15 H 2.716037 4.518668 4.076971 3.048648 2.567808 16 H 3.353417 4.963569 3.721379 2.438732 3.733125 11 12 13 14 15 11 H 0.000000 12 H 2.967479 0.000000 13 H 4.963571 3.733125 0.000000 14 H 4.518663 2.567807 1.777173 0.000000 15 H 3.779811 3.373929 2.986256 2.311084 0.000000 16 H 4.245645 4.370477 2.492071 2.986258 1.777173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5113056 3.7581255 2.3741533 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 228.7560774365 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.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=4724366. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.629364367 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= 4.56D-02 6.35D-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= 2.55D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-05 8.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 7.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 3.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -0.031843150 0.000203603 0.000622411 2 6 0.002846228 0.003012414 -0.002297595 3 6 0.037974725 -0.002971963 0.002490126 4 6 -0.037974717 -0.002972074 0.002490252 5 6 -0.002846231 0.003012398 -0.002297529 6 6 0.031843144 0.000203715 0.000622440 7 1 -0.002811926 0.000080390 0.000193852 8 1 -0.000749127 -0.000148873 0.000030219 9 1 0.000749132 -0.000148877 0.000030225 10 1 -0.000405054 -0.000080995 -0.000577063 11 1 0.002811912 0.000080396 0.000193845 12 1 0.000405069 -0.000081004 -0.000577065 13 1 0.001703450 0.000231894 0.000115320 14 1 -0.000226601 -0.000326455 -0.000577381 15 1 0.000226607 -0.000326457 -0.000577382 16 1 -0.001703461 0.000231888 0.000115324 ------------------------------------------------------------------- Cartesian Forces: Max 0.037974725 RMS 0.010219429 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= -0.0018718642 Current lowest Hessian eigenvalue = 0.0005962288 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007365 at pt 33 Maximum DWI gradient std dev = 0.004787954 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 1.74392 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209854 1.197595 0.182973 2 6 0 -1.383555 0.029462 -0.412269 3 6 0 -0.912111 -1.225775 0.198650 4 6 0 0.912115 -1.225773 0.198647 5 6 0 1.383555 0.029467 -0.412268 6 6 0 1.209850 1.197598 0.182976 7 1 0 -1.349177 2.128085 -0.332606 8 1 0 -1.590934 0.007351 -1.467551 9 1 0 1.590935 0.007360 -1.467551 10 1 0 1.034245 1.266094 1.237829 11 1 0 1.349170 2.128090 -0.332600 12 1 0 -1.034250 1.266094 1.237826 13 1 0 -1.232824 -2.115745 -0.321963 14 1 0 -1.156224 -1.301117 1.249182 15 1 0 1.156231 -1.301117 1.249179 16 1 0 1.232829 -2.115740 -0.321970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322505 0.000000 3 C 2.441643 1.473465 0.000000 4 C 3.221135 2.686807 1.824226 0.000000 5 C 2.905960 2.767110 2.686807 1.473466 0.000000 6 C 2.419704 2.905961 3.221133 2.441643 1.322505 7 H 1.072867 2.100416 3.423687 4.079709 3.446500 8 H 2.070297 1.075693 2.181198 3.249933 3.156215 9 H 3.461980 3.156215 3.249936 2.181199 1.075693 10 H 2.480603 3.177709 3.328303 2.702631 2.091431 11 H 2.771325 3.446501 4.079709 3.423687 2.100416 12 H 1.071561 2.091432 2.702632 3.328308 3.177710 13 H 3.351673 2.152391 1.079788 2.379884 3.384601 14 H 2.717212 2.140686 1.081150 2.321061 3.313811 15 H 3.602598 3.313813 2.321061 1.081150 2.140686 16 H 4.147271 3.384599 2.379884 1.079788 2.152391 6 7 8 9 10 6 C 0.000000 7 H 2.771326 0.000000 8 H 3.461982 2.417448 0.000000 9 H 2.070297 3.798661 3.181869 0.000000 10 H 1.071561 2.981609 3.974302 3.035357 0.000000 11 H 1.072867 2.698346 3.798665 2.417449 1.818918 12 H 2.480602 1.818918 3.035357 3.974301 2.068495 13 H 4.147272 4.245438 2.438883 3.713968 4.359975 14 H 3.602593 3.781363 3.046588 4.079170 3.374737 15 H 2.717212 4.531946 4.079170 3.046588 2.570133 16 H 3.351673 4.967586 3.713962 2.438883 3.729505 11 12 13 14 15 11 H 0.000000 12 H 2.981604 0.000000 13 H 4.967589 3.729505 0.000000 14 H 4.531941 2.570132 1.771436 0.000000 15 H 3.781363 3.374746 2.973161 2.312454 0.000000 16 H 4.245438 4.359979 2.465653 2.973164 1.771436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5069100 3.7562090 2.3722785 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 228.7700162264 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000084 -0.000158 Rot= 1.000000 -0.000025 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=4724421. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.635353554 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= 4.55D-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= 2.42D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 8.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 6.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-10 4.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.91D-07. 23 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= 2.22D-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 -0.030764986 0.000381768 0.000833690 2 6 0.003302964 0.001801415 -0.002125779 3 6 0.035478727 -0.001918796 0.001991672 4 6 -0.035478720 -0.001918905 0.001991785 5 6 -0.003302962 0.001801398 -0.002125711 6 6 0.030764979 0.000381878 0.000833721 7 1 -0.003329334 0.000027018 0.000254919 8 1 -0.000771736 -0.000286804 0.000063055 9 1 0.000771739 -0.000286808 0.000063061 10 1 -0.000068169 0.000050546 -0.000514338 11 1 0.003329322 0.000027026 0.000254914 12 1 0.000068182 0.000050536 -0.000514340 13 1 0.001864356 0.000227930 0.000058325 14 1 0.000120127 -0.000283060 -0.000561651 15 1 -0.000120123 -0.000283065 -0.000561651 16 1 -0.001864365 0.000227924 0.000058328 ------------------------------------------------------------------- Cartesian Forces: Max 0.035478727 RMS 0.009679084 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 = 0.000005809 at pt 33 Maximum DWI gradient std dev = 0.003974243 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 2.03455 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229678 1.197811 0.183485 2 6 0 -1.381296 0.030366 -0.413556 3 6 0 -0.889871 -1.226707 0.199726 4 6 0 0.889875 -1.226705 0.199724 5 6 0 1.381296 0.030371 -0.413555 6 6 0 1.229674 1.197814 0.183488 7 1 0 -1.376790 2.128075 -0.330528 8 1 0 -1.596964 0.004690 -1.467033 9 1 0 1.596964 0.004698 -1.467033 10 1 0 1.034660 1.266963 1.234820 11 1 0 1.376784 2.128081 -0.330522 12 1 0 -1.034666 1.266963 1.234816 13 1 0 -1.218216 -2.114127 -0.321770 14 1 0 -1.154587 -1.303180 1.245817 15 1 0 1.154594 -1.303180 1.245813 16 1 0 1.218221 -2.114122 -0.321776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319989 0.000000 3 C 2.448268 1.482513 0.000000 4 C 3.220411 2.667313 1.779747 0.000000 5 C 2.921738 2.762591 2.667313 1.482513 0.000000 6 C 2.459352 2.921739 3.220409 2.448268 1.319989 7 H 1.072960 2.099357 3.431155 4.083319 3.466164 8 H 2.069456 1.075633 2.189613 3.237094 3.159194 9 H 3.483911 3.159194 3.237097 2.189613 1.075633 10 H 2.497462 3.175398 3.315664 2.703842 2.089606 11 H 2.814827 3.466165 4.083318 3.431155 2.099357 12 H 1.071499 2.089606 2.703843 3.315668 3.175399 13 H 3.350275 2.152643 1.080409 2.345959 3.371166 14 H 2.718297 2.140854 1.081770 2.297821 3.310977 15 H 3.615004 3.310979 2.297821 1.081770 2.140854 16 H 4.149265 3.371163 2.345959 1.080409 2.152642 6 7 8 9 10 6 C 0.000000 7 H 2.814828 0.000000 8 H 3.483913 2.418447 0.000000 9 H 2.069456 3.826695 3.193928 0.000000 10 H 1.071499 3.001154 3.977284 3.034717 0.000000 11 H 1.072960 2.753574 3.826698 2.418447 1.819029 12 H 2.497460 1.819029 3.034717 3.977283 2.069326 13 H 4.149265 4.245174 2.438127 3.704900 4.350884 14 H 3.614998 3.782559 3.043973 4.079354 3.376175 15 H 2.718298 4.546017 4.079354 3.043973 2.572963 16 H 3.350275 4.972967 3.704895 2.438126 3.726717 11 12 13 14 15 11 H 0.000000 12 H 3.001149 0.000000 13 H 4.972969 3.726717 0.000000 14 H 4.546012 2.572963 1.766072 0.000000 15 H 3.782559 3.376184 2.957225 2.309180 0.000000 16 H 4.245174 4.350887 2.436437 2.957227 1.766072 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5040118 3.7516590 2.3697013 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 228.7921468320 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000091 -0.000146 Rot= 1.000000 -0.000018 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=4724421. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.640993977 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= 4.54D-02 5.74D-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= 2.29D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 9.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 6.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-10 4.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 3.10D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029197484 0.000326518 0.000937758 2 6 0.003523934 0.000858746 -0.001837980 3 6 0.031364381 -0.000898933 0.001466678 4 6 -0.031364376 -0.000899035 0.001466773 5 6 -0.003523929 0.000858728 -0.001837910 6 6 0.029197477 0.000326624 0.000937790 7 1 -0.003702335 -0.000063737 0.000294376 8 1 -0.000753631 -0.000395523 0.000097032 9 1 0.000753633 -0.000395526 0.000097037 10 1 0.000230867 0.000174694 -0.000449437 11 1 0.003702325 -0.000063728 0.000294371 12 1 -0.000230856 0.000174684 -0.000449441 13 1 0.001840011 0.000228146 0.000007355 14 1 0.000353586 -0.000229895 -0.000515879 15 1 -0.000353583 -0.000229902 -0.000515879 16 1 -0.001840019 0.000228140 0.000007356 ------------------------------------------------------------------- Cartesian Forces: Max 0.031364381 RMS 0.008839767 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 = 0.000004739 at pt 33 Maximum DWI gradient std dev = 0.003553730 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 2.32518 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250164 1.197960 0.184120 2 6 0 -1.378765 0.030752 -0.414747 3 6 0 -0.868937 -1.227037 0.200553 4 6 0 0.868941 -1.227035 0.200550 5 6 0 1.378765 0.030757 -0.414747 6 6 0 1.250160 1.197963 0.184123 7 1 0 -1.409626 2.127312 -0.328090 8 1 0 -1.603290 0.001019 -1.466222 9 1 0 1.603290 0.001027 -1.466222 10 1 0 1.037519 1.268886 1.231932 11 1 0 1.409619 2.127318 -0.328084 12 1 0 -1.037524 1.268886 1.231928 13 1 0 -1.203143 -2.112298 -0.321940 14 1 0 -1.151284 -1.304932 1.242417 15 1 0 1.151291 -1.304933 1.242413 16 1 0 1.203148 -2.112293 -0.321946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318163 0.000000 3 C 2.454835 1.490152 0.000000 4 C 3.220478 2.648169 1.737878 0.000000 5 C 2.938073 2.757530 2.648170 1.490152 0.000000 6 C 2.500324 2.938073 3.220476 2.454835 1.318163 7 H 1.073072 2.098577 3.438527 4.089373 3.489724 8 H 2.069056 1.075590 2.196710 3.224620 3.162141 9 H 3.506918 3.162141 3.224622 2.196710 1.075590 10 H 2.517227 3.175366 3.305744 2.705880 2.088292 11 H 2.863652 3.489725 4.089373 3.438527 2.098578 12 H 1.071517 2.088292 2.705881 3.305748 3.175367 13 H 3.349047 2.152236 1.080916 2.313054 3.356717 14 H 2.719235 2.140559 1.082251 2.274393 3.306268 15 H 3.626493 3.306270 2.274393 1.082251 2.140559 16 H 4.151219 3.356714 2.313054 1.080916 2.152236 6 7 8 9 10 6 C 0.000000 7 H 2.863654 0.000000 8 H 3.506920 2.419499 0.000000 9 H 2.069056 3.859287 3.206580 0.000000 10 H 1.071517 3.026397 3.982636 3.034402 0.000000 11 H 1.073072 2.819245 3.859291 2.419499 1.819070 12 H 2.517225 1.819070 3.034402 3.982635 2.075042 13 H 4.151220 4.244640 2.436310 3.694806 4.343671 14 H 3.626487 3.783323 3.040813 4.077982 3.378684 15 H 2.719236 4.561259 4.077981 3.040812 2.576353 16 H 3.349047 4.980048 3.694801 2.436310 3.724827 11 12 13 14 15 11 H 0.000000 12 H 3.026393 0.000000 13 H 4.980050 3.724827 0.000000 14 H 4.561254 2.576353 1.761175 0.000000 15 H 3.783324 3.378693 2.939796 2.302576 0.000000 16 H 4.244640 4.343675 2.406291 2.939798 1.761175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5030688 3.7429200 2.3659145 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 228.8101138465 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000099 -0.000131 Rot= 1.000000 -0.000007 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=4724421. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.646137993 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= 4.53D-02 5.46D-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= 2.17D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 2.83D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.80D-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 -0.027340854 0.000116496 0.000958080 2 6 0.003435171 0.000211405 -0.001506215 3 6 0.026011255 -0.000022235 0.000977012 4 6 -0.026011251 -0.000022328 0.000977085 5 6 -0.003435163 0.000211387 -0.001506145 6 6 0.027340847 0.000116598 0.000958111 7 1 -0.003908366 -0.000183547 0.000312710 8 1 -0.000703206 -0.000463747 0.000124345 9 1 0.000703208 -0.000463750 0.000124350 10 1 0.000483675 0.000279136 -0.000386232 11 1 0.003908357 -0.000183536 0.000312706 12 1 -0.000483667 0.000279125 -0.000386236 13 1 0.001643064 0.000230574 -0.000032681 14 1 0.000456009 -0.000168069 -0.000447104 15 1 -0.000456007 -0.000168079 -0.000447105 16 1 -0.001643071 0.000230570 -0.000032682 ------------------------------------------------------------------- Cartesian Forces: Max 0.027340854 RMS 0.007799280 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 = 0.000003922 at pt 29 Maximum DWI gradient std dev = 0.003543854 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 2.61576 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271711 1.197929 0.184861 2 6 0 -1.376122 0.030744 -0.415835 3 6 0 -0.850008 -1.226779 0.201132 4 6 0 0.850013 -1.226777 0.201130 5 6 0 1.376122 0.030749 -0.415835 6 6 0 1.271707 1.197932 0.184864 7 1 0 -1.447933 2.125468 -0.325390 8 1 0 -1.609842 -0.003553 -1.465132 9 1 0 1.609842 -0.003544 -1.465132 10 1 0 1.043004 1.271915 1.229164 11 1 0 1.447926 2.125473 -0.325384 12 1 0 -1.043010 1.271915 1.229160 13 1 0 -1.188683 -2.110187 -0.322441 14 1 0 -1.147097 -1.306265 1.239129 15 1 0 1.147104 -1.306266 1.239125 16 1 0 1.188688 -2.110183 -0.322447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316836 0.000000 3 C 2.461160 1.496265 0.000000 4 C 3.221983 2.630149 1.700021 0.000000 5 C 2.955362 2.752244 2.630149 1.496265 0.000000 6 C 2.543419 2.955363 3.221982 2.461159 1.316836 7 H 1.073191 2.097905 3.445620 4.098210 3.517288 8 H 2.068905 1.075558 2.202287 3.213035 3.165151 9 H 3.531199 3.165151 3.213037 2.202287 1.075558 10 H 2.540463 3.177845 3.299063 2.708793 2.087457 11 H 2.918410 3.517289 4.098209 3.445620 2.097905 12 H 1.071606 2.087458 2.708794 3.299067 3.177845 13 H 3.347817 2.151150 1.081314 2.282722 3.342239 14 H 2.719926 2.139849 1.082597 2.252156 3.300477 15 H 3.637737 3.300479 2.252156 1.082597 2.139849 16 H 4.153857 3.342236 2.282722 1.081314 2.151150 6 7 8 9 10 6 C 0.000000 7 H 2.918411 0.000000 8 H 3.531201 2.420321 0.000000 9 H 2.068905 3.896370 3.219684 0.000000 10 H 1.071606 3.057770 3.990444 3.034358 0.000000 11 H 1.073191 2.895860 3.896373 2.420322 1.819104 12 H 2.540461 1.819104 3.034358 3.990442 2.086014 13 H 4.153858 4.243583 2.433317 3.684486 4.338954 14 H 3.637732 3.783518 3.037140 4.075638 3.382847 15 H 2.719926 4.578070 4.075638 3.037140 2.580300 16 H 3.347817 4.989240 3.684480 2.433316 3.723883 11 12 13 14 15 11 H 0.000000 12 H 3.057766 0.000000 13 H 4.989242 3.723883 0.000000 14 H 4.578064 2.580300 1.756850 0.000000 15 H 3.783519 3.382856 2.922445 2.294202 0.000000 16 H 4.243583 4.338957 2.377372 2.922447 1.756850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5044302 3.7279880 2.3602101 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 228.8020162920 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000107 -0.000113 Rot= 1.000000 0.000008 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=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.650691284 A.U. after 11 cycles NFock= 11 Conv=0.21D-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=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= 4.52D-02 5.21D-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= 2.06D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 9.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-12 2.61D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025301212 -0.000164445 0.000916584 2 6 0.002984055 -0.000152152 -0.001190980 3 6 0.019929676 0.000638771 0.000567851 4 6 -0.019929675 0.000638690 0.000567901 5 6 -0.002984047 -0.000152168 -0.001190911 6 6 0.025301206 -0.000164348 0.000916616 7 1 -0.003933376 -0.000318577 0.000313640 8 1 -0.000629143 -0.000485646 0.000137632 9 1 0.000629143 -0.000485648 0.000137637 10 1 0.000692397 0.000353675 -0.000324682 11 1 0.003933369 -0.000318565 0.000313636 12 1 -0.000692390 0.000353664 -0.000324687 13 1 0.001318631 0.000228531 -0.000058177 14 1 0.000440101 -0.000100149 -0.000361938 15 1 -0.000440099 -0.000100160 -0.000361939 16 1 -0.001318637 0.000228528 -0.000058181 ------------------------------------------------------------------- Cartesian Forces: Max 0.025301212 RMS 0.006672230 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 = 0.000003044 at pt 28 Maximum DWI gradient std dev = 0.003936411 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 2.90626 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294650 1.197623 0.185697 2 6 0 -1.373664 0.030474 -0.416834 3 6 0 -0.833944 -1.225973 0.201482 4 6 0 0.833949 -1.225971 0.201480 5 6 0 1.373664 0.030479 -0.416834 6 6 0 1.294646 1.197626 0.185700 7 1 0 -1.491610 2.122226 -0.322541 8 1 0 -1.616519 -0.008809 -1.463853 9 1 0 1.616519 -0.008800 -1.463853 10 1 0 1.051474 1.276027 1.226558 11 1 0 1.491603 2.122231 -0.322535 12 1 0 -1.051479 1.276028 1.226555 13 1 0 -1.175992 -2.107792 -0.323197 14 1 0 -1.142874 -1.307020 1.236127 15 1 0 1.142881 -1.307021 1.236124 16 1 0 1.175997 -2.107787 -0.323203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315874 0.000000 3 C 2.467046 1.500757 0.000000 4 C 3.225676 2.614291 1.667893 0.000000 5 C 2.974082 2.747328 2.614292 1.500757 0.000000 6 C 2.589295 2.974082 3.225675 2.467046 1.315874 7 H 1.073307 2.097195 3.452181 4.110139 3.548815 8 H 2.068838 1.075533 2.206185 3.203062 3.168436 9 H 3.556877 3.168436 3.203064 2.206185 1.075533 10 H 2.567846 3.183305 3.296299 2.712582 2.087087 11 H 2.979330 3.548816 4.110138 3.452181 2.097195 12 H 1.071758 2.087087 2.712582 3.296303 3.183305 13 H 3.346464 2.149424 1.081614 2.256714 3.328921 14 H 2.720234 2.138793 1.082819 2.232687 3.294563 15 H 3.649410 3.294565 2.232687 1.082819 2.138793 16 H 4.157982 3.328919 2.256714 1.081614 2.149424 6 7 8 9 10 6 C 0.000000 7 H 2.979331 0.000000 8 H 3.556879 2.420641 0.000000 9 H 2.068839 3.937554 3.233038 0.000000 10 H 1.071758 3.095648 4.000913 3.034530 0.000000 11 H 1.073307 2.983213 3.937558 2.420641 1.819193 12 H 2.567845 1.819193 3.034530 4.000911 2.102953 13 H 4.157982 4.241776 2.429175 3.674912 4.337462 14 H 3.649404 3.782960 3.033082 4.073023 3.389305 15 H 2.720235 4.596706 4.073023 3.033081 2.584683 16 H 3.346464 5.000914 3.674907 2.429174 3.723905 11 12 13 14 15 11 H 0.000000 12 H 3.095643 0.000000 13 H 5.000916 3.723905 0.000000 14 H 4.596701 2.584682 1.753233 0.000000 15 H 3.782960 3.389314 2.906869 2.285755 0.000000 16 H 4.241776 4.337465 2.351989 2.906872 1.753233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5082761 3.7046646 2.3517585 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 228.7370209644 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000113 -0.000091 Rot= 1.000000 0.000026 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=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654627827 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= 4.51D-02 5.04D-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= 2.01D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.42D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 -0.023143154 -0.000442129 0.000831026 2 6 0.002170425 -0.000270755 -0.000935714 3 6 0.013867465 0.001050023 0.000269618 4 6 -0.013867465 0.001049954 0.000269645 5 6 -0.002170416 -0.000270767 -0.000935647 6 6 0.023143149 -0.000442040 0.000831058 7 1 -0.003774526 -0.000447824 0.000301718 8 1 -0.000541276 -0.000461613 0.000131349 9 1 0.000541276 -0.000461613 0.000131353 10 1 0.000860787 0.000389346 -0.000262855 11 1 0.003774521 -0.000447813 0.000301714 12 1 -0.000860782 0.000389335 -0.000262860 13 1 0.000939620 0.000214956 -0.000066115 14 1 0.000343946 -0.000032001 -0.000269083 15 1 -0.000343945 -0.000032014 -0.000269085 16 1 -0.000939626 0.000214955 -0.000066121 ------------------------------------------------------------------- Cartesian Forces: Max 0.023143154 RMS 0.005600527 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 = 0.000001984 at pt 33 Maximum DWI gradient std dev = 0.004635564 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 3.19663 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319037 1.196981 0.186611 2 6 0 -1.371843 0.030087 -0.417779 3 6 0 -0.821489 -1.224705 0.201645 4 6 0 0.821493 -1.224703 0.201642 5 6 0 1.371843 0.030092 -0.417779 6 6 0 1.319033 1.196985 0.186614 7 1 0 -1.539637 2.117416 -0.319683 8 1 0 -1.623153 -0.014375 -1.462573 9 1 0 1.623153 -0.014366 -1.462572 10 1 0 1.063316 1.281007 1.224233 11 1 0 1.539630 2.117422 -0.319677 12 1 0 -1.063321 1.281007 1.224229 13 1 0 -1.166037 -2.105218 -0.324046 14 1 0 -1.139371 -1.307037 1.233598 15 1 0 1.139378 -1.307038 1.233595 16 1 0 1.166042 -2.105214 -0.324052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315188 0.000000 3 C 2.472316 1.503689 0.000000 4 C 3.232128 2.601712 1.642982 0.000000 5 C 2.994621 2.743686 2.601712 1.503689 0.000000 6 C 2.638070 2.994621 3.232126 2.472316 1.315188 7 H 1.073405 2.096359 3.457932 4.125103 3.583749 8 H 2.068738 1.075512 2.208435 3.195434 3.172313 9 H 3.583804 3.172313 3.195436 2.208435 1.075512 10 H 2.599870 3.192335 3.297995 2.717122 2.087146 11 H 3.045573 3.583750 4.125102 3.457932 2.096359 12 H 1.071962 2.087146 2.717123 3.297998 3.192335 13 H 3.344952 2.147247 1.081835 2.236499 3.318007 14 H 2.720031 2.137520 1.082938 2.217363 3.289552 15 H 3.661979 3.289555 2.217363 1.082938 2.137520 16 H 4.164239 3.318004 2.236499 1.081835 2.147247 6 7 8 9 10 6 C 0.000000 7 H 3.045574 0.000000 8 H 3.583806 2.420269 0.000000 9 H 2.068738 3.981699 3.246305 0.000000 10 H 1.071962 3.139844 4.014231 3.034852 0.000000 11 H 1.073405 3.079266 3.981703 2.420270 1.819374 12 H 2.599868 1.819374 3.034852 4.014229 2.126637 13 H 4.164239 4.239132 2.424216 3.667081 4.339781 14 H 3.661973 3.781504 3.028920 4.070856 3.398512 15 H 2.720032 4.616999 4.070856 3.028920 2.589179 16 H 3.344952 5.015109 3.667075 2.424216 3.724813 11 12 13 14 15 11 H 0.000000 12 H 3.139839 0.000000 13 H 5.015111 3.724812 0.000000 14 H 4.616993 2.589178 1.750446 0.000000 15 H 3.781505 3.398521 2.894525 2.278748 0.000000 16 H 4.239132 4.339784 2.332079 2.894527 1.750445 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5144971 3.6714193 2.3399077 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 228.5837102363 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000117 -0.000064 Rot= 1.000000 0.000046 0.000000 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=4724449. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.657995881 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= 4.49D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020933033 -0.000665754 0.000720199 2 6 0.001097817 -0.000219210 -0.000759412 3 6 0.008708466 0.001232454 0.000091309 4 6 -0.008708467 0.001232397 0.000091317 5 6 -0.001097809 -0.000219217 -0.000759350 6 6 0.020933029 -0.000665672 0.000720232 7 1 -0.003454914 -0.000543027 0.000279677 8 1 -0.000451204 -0.000401632 0.000104830 9 1 0.000451204 -0.000401631 0.000104834 10 1 0.000988264 0.000381132 -0.000199514 11 1 0.003454911 -0.000543016 0.000279673 12 1 -0.000988260 0.000381122 -0.000199519 13 1 0.000591240 0.000188074 -0.000055796 14 1 0.000222029 0.000027961 -0.000181336 15 1 -0.000222027 0.000027947 -0.000181338 16 1 -0.000591245 0.000188073 -0.000055804 ------------------------------------------------------------------- Cartesian Forces: Max 0.020933033 RMS 0.004711096 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 = 0.000000897 at pt 26 Maximum DWI gradient std dev = 0.005449197 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 = 0.29029 NET REACTION COORDINATE UP TO THIS POINT = 3.48692 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344568 1.195988 0.187573 2 6 0 -1.371150 0.029717 -0.418720 3 6 0 -0.812754 -1.223097 0.201686 4 6 0 0.812758 -1.223095 0.201683 5 6 0 1.371150 0.029722 -0.418720 6 6 0 1.344564 1.195992 0.187577 7 1 0 -1.589934 2.111179 -0.316953 8 1 0 -1.629538 -0.019790 -1.461544 9 1 0 1.629538 -0.019781 -1.461544 10 1 0 1.078698 1.286374 1.222358 11 1 0 1.589927 2.111185 -0.316947 12 1 0 -1.078703 1.286374 1.222355 13 1 0 -1.159122 -2.102659 -0.324739 14 1 0 -1.136960 -1.306236 1.231664 15 1 0 1.136968 -1.306238 1.231660 16 1 0 1.159127 -2.102655 -0.324745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314720 0.000000 3 C 2.476893 1.505408 0.000000 4 C 3.241330 2.593047 1.625512 0.000000 5 C 3.017100 2.742299 2.593047 1.505408 0.000000 6 C 2.689131 3.017100 3.241328 2.476893 1.314719 7 H 1.073464 2.095402 3.462715 4.142378 3.620889 8 H 2.068553 1.075499 2.209393 3.190467 3.177115 9 H 3.611508 3.177115 3.190469 2.209393 1.075499 10 H 2.636506 3.205321 3.304059 2.722120 2.087544 11 H 3.115026 3.620890 4.142377 3.462715 2.095402 12 H 1.072207 2.087544 2.722121 3.304063 3.205320 13 H 3.343341 2.144951 1.082000 2.222401 3.310311 14 H 2.719256 2.136208 1.082994 2.206621 3.286208 15 H 3.675496 3.286211 2.206620 1.082994 2.136208 16 H 4.172769 3.310308 2.222401 1.082000 2.144951 6 7 8 9 10 6 C 0.000000 7 H 3.115027 0.000000 8 H 3.611510 2.419233 0.000000 9 H 2.068553 4.026920 3.259076 0.000000 10 H 1.072207 3.189260 4.030377 3.035259 0.000000 11 H 1.073464 3.179861 4.026923 2.419233 1.819651 12 H 2.636504 1.819651 3.035259 4.030375 2.157401 13 H 4.172770 4.235811 2.419083 3.661603 4.345906 14 H 3.675490 3.779170 3.025053 4.069625 3.410404 15 H 2.719257 4.638204 4.069626 3.025053 2.593283 16 H 3.343341 5.031282 3.661597 2.419082 3.726327 11 12 13 14 15 11 H 0.000000 12 H 3.189255 0.000000 13 H 5.031284 3.726327 0.000000 14 H 4.638198 2.593282 1.748476 0.000000 15 H 3.779171 3.410413 2.885948 2.273928 0.000000 16 H 4.235811 4.345908 2.318250 2.885950 1.748476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5226804 3.6285021 2.3246112 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 228.3269109164 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000121 -0.000030 Rot= 1.000000 0.000063 0.000000 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=4724341. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.660890222 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= 4.47D-02 4.86D-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= 2.02D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.54D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 1.66D-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 -0.018752265 -0.000822565 0.000606651 2 6 -0.000018891 -0.000099867 -0.000652253 3 6 0.005037094 0.001267586 0.000011831 4 6 -0.005037095 0.001267539 0.000011824 5 6 0.000018898 -0.000099868 -0.000652197 6 6 0.018752262 -0.000822491 0.000606685 7 1 -0.003034391 -0.000580677 0.000248246 8 1 -0.000369140 -0.000325339 0.000065364 9 1 0.000369141 -0.000325337 0.000065368 10 1 0.001070401 0.000333747 -0.000136803 11 1 0.003034389 -0.000580667 0.000248243 12 1 -0.001070399 0.000333738 -0.000136807 13 1 0.000335204 0.000153965 -0.000031785 14 1 0.000122724 0.000073142 -0.000111285 15 1 -0.000122722 0.000073128 -0.000111289 16 1 -0.000335209 0.000153965 -0.000031794 ------------------------------------------------------------------- Cartesian Forces: Max 0.018752265 RMS 0.004038385 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 = 0.000000176 at pt 21 Maximum DWI gradient std dev = 0.006159767 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 = 0.29036 NET REACTION COORDINATE UP TO THIS POINT = 3.77728 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370789 1.194662 0.188554 2 6 0 -1.371883 0.029438 -0.419701 3 6 0 -0.807059 -1.221235 0.201673 4 6 0 0.807063 -1.221233 0.201670 5 6 0 1.371883 0.029443 -0.419701 6 6 0 1.370785 1.194666 0.188557 7 1 0 -1.640230 2.103931 -0.314434 8 1 0 -1.635518 -0.024716 -1.460980 9 1 0 1.635518 -0.024707 -1.460979 10 1 0 1.097457 1.291520 1.221086 11 1 0 1.640223 2.103937 -0.314428 12 1 0 -1.097462 1.291520 1.221083 13 1 0 -1.154731 -2.100274 -0.325040 14 1 0 -1.135503 -1.304652 1.230314 15 1 0 1.135510 -1.304654 1.230310 16 1 0 1.154735 -2.100270 -0.325047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314429 0.000000 3 C 2.480831 1.506424 0.000000 4 C 3.252654 2.588066 1.614121 0.000000 5 C 3.041374 2.743765 2.588066 1.506424 0.000000 6 C 2.741574 3.041375 3.252653 2.480831 1.314429 7 H 1.073483 2.094424 3.466593 4.160808 3.658880 8 H 2.068314 1.075498 2.209619 3.187830 3.183026 9 H 3.639465 3.183025 3.187832 2.209619 1.075498 10 H 2.677264 3.222215 3.313657 2.727172 2.088140 11 H 3.185274 3.658881 4.160807 3.466593 2.094424 12 H 1.072476 2.088140 2.727172 3.313660 3.222215 13 H 3.341716 2.142846 1.082134 2.213317 3.305818 14 H 2.717939 2.134999 1.083022 2.199688 3.284713 15 H 3.689630 3.284715 2.199688 1.083022 2.134999 16 H 4.183137 3.305815 2.213317 1.082134 2.142846 6 7 8 9 10 6 C 0.000000 7 H 3.185275 0.000000 8 H 3.639467 2.417793 0.000000 9 H 2.068314 4.071387 3.271036 0.000000 10 H 1.072476 3.242339 4.049087 3.035694 0.000000 11 H 1.073483 3.280454 4.071391 2.417793 1.820006 12 H 2.677262 1.820006 3.035694 4.049085 2.194919 13 H 4.183138 4.232158 2.414427 3.658391 4.355126 14 H 3.689624 3.776166 3.021806 4.069382 3.424369 15 H 2.717941 4.659337 4.069383 3.021805 2.596469 16 H 3.341716 5.048490 3.658385 2.414426 3.728009 11 12 13 14 15 11 H 0.000000 12 H 3.242335 0.000000 13 H 5.048492 3.728008 0.000000 14 H 4.659331 2.596467 1.747143 0.000000 15 H 3.776167 3.424379 2.880509 2.271013 0.000000 16 H 4.232158 4.355129 2.309466 2.880511 1.747143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323877 3.5779327 2.3064976 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 227.9768194544 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000127 0.000006 Rot= 1.000000 0.000074 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.663404015 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=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.76D-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= 1.99D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-05 9.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016673695 -0.000931203 0.000507676 2 6 -0.000954505 0.000005837 -0.000587675 3 6 0.002810313 0.001252497 -0.000008915 4 6 -0.002810315 0.001252456 -0.000008933 5 6 0.000954512 0.000005841 -0.000587626 6 6 0.016673692 -0.000931139 0.000507711 7 1 -0.002588814 -0.000561735 0.000210324 8 1 -0.000298747 -0.000252392 0.000024836 9 1 0.000298747 -0.000252390 0.000024839 10 1 0.001105977 0.000262401 -0.000080066 11 1 0.002588813 -0.000561726 0.000210323 12 1 -0.001105975 0.000262394 -0.000080070 13 1 0.000181425 0.000121694 -0.000002967 14 1 0.000064724 0.000102892 -0.000063237 15 1 -0.000064722 0.000102879 -0.000063241 16 1 -0.000181430 0.000121694 -0.000002978 ------------------------------------------------------------------- Cartesian Forces: Max 0.016673695 RMS 0.003526331 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 = 0.000000310 at pt 71 Maximum DWI gradient std dev = 0.006534384 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 4.06777 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397353 1.193015 0.189534 2 6 0 -1.374045 0.029254 -0.420752 3 6 0 -0.803414 -1.219128 0.201654 4 6 0 0.803418 -1.219127 0.201651 5 6 0 1.374045 0.029259 -0.420751 6 6 0 1.397348 1.193018 0.189537 7 1 0 -1.689007 2.096124 -0.312143 8 1 0 -1.640986 -0.029042 -1.460978 9 1 0 1.640986 -0.029034 -1.460978 10 1 0 1.119234 1.295932 1.220493 11 1 0 1.688999 2.096130 -0.312137 12 1 0 -1.119239 1.295932 1.220489 13 1 0 -1.151975 -2.098109 -0.324813 14 1 0 -1.134595 -1.302363 1.229451 15 1 0 1.134603 -1.302365 1.229448 16 1 0 1.151980 -2.098104 -0.324819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314280 0.000000 3 C 2.484219 1.507138 0.000000 4 C 3.265266 2.585958 1.606831 0.000000 5 C 3.067151 2.748089 2.585959 1.507138 0.000000 6 C 2.794701 3.067152 3.265264 2.484219 1.314280 7 H 1.073475 2.093549 3.469749 4.179360 3.696756 8 H 2.068084 1.075513 2.209565 3.186808 3.189966 9 H 3.667301 3.189965 3.186810 2.209565 1.075513 10 H 2.721521 3.242622 3.325678 2.731904 2.088797 11 H 3.254667 3.696757 4.179359 3.469749 2.093549 12 H 1.072757 2.088797 2.731904 3.325682 3.242622 13 H 3.340098 2.141072 1.082252 2.207563 3.303888 14 H 2.716133 2.133942 1.083041 2.195267 3.284762 15 H 3.703935 3.284764 2.195267 1.083041 2.133942 16 H 4.194653 3.303885 2.207563 1.082252 2.141072 6 7 8 9 10 6 C 0.000000 7 H 3.254669 0.000000 8 H 3.667303 2.416290 0.000000 9 H 2.068084 4.113996 3.281972 0.000000 10 H 1.072757 3.297802 4.069971 3.036123 0.000000 11 H 1.073475 3.378006 4.114000 2.416290 1.820413 12 H 2.721519 1.820413 3.036123 4.069969 2.238473 13 H 4.194654 4.228492 2.410610 3.656853 4.366449 14 H 3.703929 3.772744 3.019303 4.069844 3.439617 15 H 2.716134 4.679636 4.069844 3.019302 2.598358 16 H 3.340098 5.065857 3.656847 2.410609 3.729416 11 12 13 14 15 11 H 0.000000 12 H 3.297797 0.000000 13 H 5.065859 3.729416 0.000000 14 H 4.679630 2.598356 1.746210 0.000000 15 H 3.772745 3.439626 2.877042 2.269198 0.000000 16 H 4.228492 4.366451 2.303955 2.877045 1.746210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5434506 3.5223001 2.2864851 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 227.5595525631 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000135 0.000043 Rot= 1.000000 0.000079 0.000000 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=4724253. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.665604268 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= 4.43D-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= 1.93D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 2.65D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-14 1.44D-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 -0.014743040 -0.001013109 0.000428123 2 6 -0.001587264 0.000071331 -0.000543795 3 6 0.001591538 0.001240512 -0.000003745 4 6 -0.001591541 0.001240476 -0.000003770 5 6 0.001587270 0.000071339 -0.000543753 6 6 0.014743038 -0.001013053 0.000428159 7 1 -0.002174557 -0.000509079 0.000171735 8 1 -0.000237035 -0.000192190 -0.000008516 9 1 0.000237036 -0.000192187 -0.000008514 10 1 0.001101358 0.000184676 -0.000033790 11 1 0.002174557 -0.000509072 0.000171735 12 1 -0.001101357 0.000184670 -0.000033794 13 1 0.000102243 0.000096726 0.000022972 14 1 0.000039508 0.000121124 -0.000033002 15 1 -0.000039505 0.000121111 -0.000033006 16 1 -0.000102248 0.000096726 0.000022961 ------------------------------------------------------------------- Cartesian Forces: Max 0.014743040 RMS 0.003108157 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 = 0.006511984 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 4.35838 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424053 1.191038 0.190509 2 6 0 -1.377415 0.029139 -0.421890 3 6 0 -0.801010 -1.216742 0.201656 4 6 0 0.801014 -1.216740 0.201654 5 6 0 1.377415 0.029144 -0.421890 6 6 0 1.424049 1.191042 0.190513 7 1 0 -1.735617 2.088070 -0.310062 8 1 0 -1.645805 -0.032789 -1.461561 9 1 0 1.645805 -0.032780 -1.461560 10 1 0 1.143645 1.299291 1.220593 11 1 0 1.735610 2.088076 -0.310056 12 1 0 -1.143650 1.299290 1.220589 13 1 0 -1.150107 -2.096115 -0.324022 14 1 0 -1.133885 -1.299426 1.228971 15 1 0 1.133892 -1.299428 1.228967 16 1 0 1.150111 -2.096111 -0.324030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314237 0.000000 3 C 2.487109 1.507737 0.000000 4 C 3.278482 2.585841 1.602023 0.000000 5 C 3.094067 2.754829 2.585841 1.507737 0.000000 6 C 2.848102 3.094068 3.278480 2.487109 1.314237 7 H 1.073457 2.092848 3.472337 4.197394 3.733986 8 H 2.067913 1.075539 2.209460 3.186683 3.197594 9 H 3.694739 3.197594 3.186684 2.209460 1.075539 10 H 2.768730 3.266004 3.339211 2.736063 2.089418 11 H 3.322456 3.733986 4.197393 3.472337 2.092848 12 H 1.073037 2.089418 2.736063 3.339215 3.266003 13 H 3.338438 2.139615 1.082361 2.203749 3.303736 14 H 2.713855 2.133011 1.083059 2.192270 3.285888 15 H 3.718050 3.285891 2.192270 1.083059 2.133011 16 H 4.206711 3.303733 2.203749 1.082361 2.139615 6 7 8 9 10 6 C 0.000000 7 H 3.322458 0.000000 8 H 3.694742 2.414966 0.000000 9 H 2.067913 4.154272 3.291610 0.000000 10 H 1.073037 3.354881 4.092605 3.036531 0.000000 11 H 1.073457 3.471227 4.154275 2.414966 1.820848 12 H 2.768728 1.820848 3.036532 4.092603 2.287295 13 H 4.206712 4.224976 2.407701 3.656292 4.379031 14 H 3.718044 3.769062 3.017515 4.070630 3.455509 15 H 2.713857 4.698706 4.070630 3.017514 2.598751 16 H 3.338438 5.082813 3.656285 2.407701 3.730235 11 12 13 14 15 11 H 0.000000 12 H 3.354876 0.000000 13 H 5.082816 3.730234 0.000000 14 H 4.698699 2.598748 1.745499 0.000000 15 H 3.769063 3.455518 2.874567 2.267776 0.000000 16 H 4.224976 4.379034 2.300218 2.874570 1.745499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5559458 3.4638290 2.2654220 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 227.1029259606 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000145 0.000078 Rot= 1.000000 0.000079 0.000000 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=4724223. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.667536418 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=4700574. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.58D-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= 1.86D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 8.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-12 2.66D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-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 -0.012983567 -0.001076584 0.000365209 2 6 -0.001910705 0.000107872 -0.000511000 3 6 0.000945332 0.001234842 0.000012550 4 6 -0.000945335 0.001234809 0.000012519 5 6 0.001910710 0.000107884 -0.000510965 6 6 0.012983564 -0.001076536 0.000365247 7 1 -0.001816522 -0.000446116 0.000136977 8 1 -0.000178989 -0.000144385 -0.000033000 9 1 0.000178990 -0.000144382 -0.000032997 10 1 0.001068019 0.000112686 0.000000768 11 1 0.001816522 -0.000446110 0.000136979 12 1 -0.001068019 0.000112681 0.000000764 13 1 0.000064516 0.000079557 0.000042795 14 1 0.000031127 0.000132119 -0.000014313 15 1 -0.000031124 0.000132107 -0.000014317 16 1 -0.000064521 0.000079557 0.000042784 ------------------------------------------------------------------- Cartesian Forces: Max 0.012983567 RMS 0.002745931 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 = 0.000000506 at pt 69 Maximum DWI gradient std dev = 0.006269389 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 4.64904 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450784 1.188715 0.191483 2 6 0 -1.381663 0.029077 -0.423136 3 6 0 -0.799338 -1.214045 0.201705 4 6 0 0.799342 -1.214043 0.201702 5 6 0 1.381662 0.029082 -0.423135 6 6 0 1.450780 1.188719 0.191487 7 1 0 -1.779962 2.079926 -0.308171 8 1 0 -1.649741 -0.035983 -1.462730 9 1 0 1.649741 -0.035975 -1.462730 10 1 0 1.170385 1.301443 1.221368 11 1 0 1.779955 2.079933 -0.308165 12 1 0 -1.170390 1.301443 1.221364 13 1 0 -1.148675 -2.094218 -0.322689 14 1 0 -1.133183 -1.295861 1.228795 15 1 0 1.133190 -1.295864 1.228791 16 1 0 1.148679 -2.094214 -0.322696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314266 0.000000 3 C 2.489527 1.508271 0.000000 4 C 3.291872 2.586997 1.598680 0.000000 5 C 3.121740 2.763325 2.586997 1.508271 0.000000 6 C 2.901564 3.121740 3.291870 2.489527 1.314266 7 H 1.073438 2.092329 3.474456 4.214619 3.770285 8 H 2.067823 1.075572 2.209380 3.186875 3.205370 9 H 3.721498 3.205370 3.186876 2.209380 1.075572 10 H 2.818492 3.291847 3.353685 2.739537 2.089959 11 H 3.388450 3.770285 4.214618 3.474456 2.092329 12 H 1.073305 2.089959 2.739537 3.353688 3.291846 13 H 3.336659 2.138401 1.082465 2.201014 3.304709 14 H 2.711089 2.132153 1.083079 2.190038 3.287673 15 H 3.731764 3.287676 2.190038 1.083079 2.132154 16 H 4.218911 3.304706 2.201014 1.082465 2.138400 6 7 8 9 10 6 C 0.000000 7 H 3.388451 0.000000 8 H 3.721500 2.413926 0.000000 9 H 2.067823 4.192005 3.299482 0.000000 10 H 1.073305 3.413220 4.116577 3.036914 0.000000 11 H 1.073438 3.559917 4.192008 2.413926 1.821288 12 H 2.818490 1.821288 3.036914 4.116574 2.340775 13 H 4.218912 4.221637 2.405638 3.656117 4.392342 14 H 3.731757 3.765173 3.016360 4.071398 3.471667 15 H 2.711091 4.716425 4.071399 3.016360 2.597584 16 H 3.336660 5.099078 3.656111 2.405637 3.730294 11 12 13 14 15 11 H 0.000000 12 H 3.413215 0.000000 13 H 5.099080 3.730293 0.000000 14 H 4.716418 2.597581 1.744911 0.000000 15 H 3.765174 3.471676 2.872519 2.266373 0.000000 16 H 4.221637 4.392344 2.297353 2.872522 1.744911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699953 3.4041480 2.2439528 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 226.6289766127 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000154 0.000108 Rot= 1.000000 0.000076 0.000000 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=4724079. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.669234527 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 8.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-12 2.66D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011404113 -0.001121558 0.000314125 2 6 -0.001982042 0.000134804 -0.000485948 3 6 0.000592500 0.001219413 0.000035918 4 6 -0.000592503 0.001219382 0.000035882 5 6 0.001982047 0.000134817 -0.000485919 6 6 0.011404110 -0.001121518 0.000314165 7 1 -0.001517222 -0.000385723 0.000107336 8 1 -0.000120926 -0.000105045 -0.000050257 9 1 0.000120928 -0.000105041 -0.000050255 10 1 0.001018148 0.000051566 0.000024731 11 1 0.001517223 -0.000385717 0.000107339 12 1 -0.001018148 0.000051562 0.000024727 13 1 0.000045830 0.000068127 0.000056564 14 1 0.000028487 0.000138408 -0.000002478 15 1 -0.000028483 0.000138396 -0.000002482 16 1 -0.000045834 0.000068128 0.000056552 ------------------------------------------------------------------- Cartesian Forces: Max 0.011404113 RMS 0.002423777 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 = 0.000000511 at pt 69 Maximum DWI gradient std dev = 0.006015389 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 4.93973 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477495 1.186033 0.192459 2 6 0 -1.386429 0.029077 -0.424509 3 6 0 -0.798115 -1.211040 0.201826 4 6 0 0.798119 -1.211038 0.201824 5 6 0 1.386429 0.029083 -0.424508 6 6 0 1.477491 1.186037 0.192463 7 1 0 -1.822158 2.071757 -0.306472 8 1 0 -1.652445 -0.038600 -1.464504 9 1 0 1.652446 -0.038591 -1.464504 10 1 0 1.199282 1.302331 1.222800 11 1 0 1.822151 2.071763 -0.306466 12 1 0 -1.199287 1.302330 1.222796 13 1 0 -1.147467 -2.092353 -0.320844 14 1 0 -1.132433 -1.291674 1.228876 15 1 0 1.132440 -1.291677 1.228872 16 1 0 1.147471 -2.092349 -0.320852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314340 0.000000 3 C 2.491506 1.508741 0.000000 4 C 3.305216 2.588905 1.596233 0.000000 5 C 3.149801 2.772858 2.588905 1.508741 0.000000 6 C 2.954986 3.149801 3.305215 2.491506 1.314340 7 H 1.073421 2.091968 3.476174 4.230952 3.805454 8 H 2.067816 1.075609 2.209333 3.186930 3.212621 9 H 3.747234 3.212620 3.186932 2.209333 1.075609 10 H 2.870586 3.319744 3.368829 2.742325 2.090409 11 H 3.452696 3.805455 4.230951 3.476174 2.091968 12 H 1.073554 2.090409 2.742325 3.368833 3.319744 13 H 3.334699 2.137362 1.082564 2.198909 3.306337 14 H 2.707815 2.131333 1.083098 2.188234 3.289794 15 H 3.744991 3.289797 2.188234 1.083098 2.131333 16 H 4.231042 3.306334 2.198909 1.082564 2.137362 6 7 8 9 10 6 C 0.000000 7 H 3.452697 0.000000 8 H 3.747236 2.413182 0.000000 9 H 2.067816 4.226994 3.304891 0.000000 10 H 1.073554 3.472721 4.141503 3.037274 0.000000 11 H 1.073421 3.644309 4.226997 2.413182 1.821716 12 H 2.870583 1.821716 3.037274 4.141501 2.398569 13 H 4.231043 4.218439 2.404343 3.655873 4.406126 14 H 3.744984 3.761075 3.015776 4.071862 3.487949 15 H 2.707816 4.732824 4.071863 3.015775 2.594876 16 H 3.334699 5.114555 3.655866 2.404342 3.729530 11 12 13 14 15 11 H 0.000000 12 H 3.472716 0.000000 13 H 5.114558 3.729529 0.000000 14 H 4.732816 2.594873 1.744404 0.000000 15 H 3.761076 3.487959 2.870658 2.264873 0.000000 16 H 4.218439 4.406128 2.294937 2.870661 1.744404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5856347 3.3443930 2.2225289 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 226.1528705878 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000159 0.000134 Rot= 1.000000 0.000072 0.000000 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=4724079. Requested convergence on RMS density matrix=1.00D-08 within 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= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.670726939 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 4.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 2.64D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.29D-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 -0.010003093 -0.001148073 0.000270392 2 6 -0.001874779 0.000164926 -0.000465782 3 6 0.000388023 0.001182851 0.000064869 4 6 -0.000388025 0.001182822 0.000064828 5 6 0.001874784 0.000164941 -0.000465759 6 6 0.010003089 -0.001148041 0.000270434 7 1 -0.001269293 -0.000332011 0.000081990 8 1 -0.000061360 -0.000070646 -0.000062024 9 1 0.000061362 -0.000070643 -0.000062023 10 1 0.000961787 0.000001697 0.000039827 11 1 0.001269294 -0.000332006 0.000081994 12 1 -0.000961787 0.000001694 0.000039823 13 1 0.000034876 0.000060196 0.000065424 14 1 0.000026599 0.000141054 0.000005299 15 1 -0.000026595 0.000141042 0.000005294 16 1 -0.000034880 0.000060197 0.000065411 ------------------------------------------------------------------- Cartesian Forces: Max 0.010003093 RMS 0.002135638 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 = 0.000000494 at pt 68 Maximum DWI gradient std dev = 0.005882987 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 5.23043 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504164 1.182983 0.193437 2 6 0 -1.391366 0.029168 -0.426029 3 6 0 -0.797183 -1.207756 0.202052 4 6 0 0.797187 -1.207755 0.202049 5 6 0 1.391366 0.029173 -0.426028 6 6 0 1.504160 1.182987 0.193441 7 1 0 -1.862344 2.063589 -0.304998 8 1 0 -1.653472 -0.040556 -1.466923 9 1 0 1.653472 -0.040547 -1.466922 10 1 0 1.230300 1.301925 1.224879 11 1 0 1.862337 2.063595 -0.304991 12 1 0 -1.230305 1.301925 1.224875 13 1 0 -1.146407 -2.090478 -0.318523 14 1 0 -1.131647 -1.286876 1.229191 15 1 0 1.131655 -1.286880 1.229187 16 1 0 1.146411 -2.090473 -0.318531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314439 0.000000 3 C 2.493096 1.509146 0.000000 4 C 3.318421 2.591181 1.594369 0.000000 5 C 3.177909 2.782731 2.591182 1.509146 0.000000 6 C 3.008325 3.177910 3.318419 2.493096 1.314439 7 H 1.073404 2.091731 3.477551 4.246397 3.839286 8 H 2.067882 1.075650 2.209313 3.186463 3.218596 9 H 3.771536 3.218596 3.186466 2.209313 1.075650 10 H 2.924947 3.349409 3.384577 2.744496 2.090774 11 H 3.515286 3.839287 4.246396 3.477552 2.091731 12 H 1.073784 2.090774 2.744496 3.384580 3.349408 13 H 3.332512 2.136460 1.082660 2.197214 3.308287 14 H 2.704027 2.130535 1.083116 2.186705 3.292010 15 H 3.757731 3.292013 2.186705 1.083116 2.130536 16 H 4.243014 3.308284 2.197214 1.082660 2.136460 6 7 8 9 10 6 C 0.000000 7 H 3.515288 0.000000 8 H 3.771539 2.412701 0.000000 9 H 2.067882 4.258922 3.306944 0.000000 10 H 1.073784 3.533426 4.167037 3.037615 0.000000 11 H 1.073404 3.724680 4.258926 2.412701 1.822119 12 H 2.924945 1.822119 3.037615 4.167034 2.460605 13 H 4.243016 4.215331 2.403772 3.655183 4.420319 14 H 3.757723 3.756763 3.015734 4.071763 3.504384 15 H 2.704029 4.747988 4.071764 3.015733 2.590687 16 H 3.332513 5.129232 3.655175 2.403770 3.727938 11 12 13 14 15 11 H 0.000000 12 H 3.533421 0.000000 13 H 5.129234 3.727936 0.000000 14 H 4.747980 2.590684 1.743964 0.000000 15 H 3.756765 3.504394 2.868926 2.263301 0.000000 16 H 4.215332 4.420322 2.292817 2.868930 1.743964 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6027990 3.2853733 2.2014667 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 225.6846853693 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000159 0.000153 Rot= 1.000000 0.000066 0.000000 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=4723941. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.672038758 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=4700198. 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 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-10 3.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008771758 -0.001159208 0.000230725 2 6 -0.001655005 0.000203045 -0.000447319 3 6 0.000262684 0.001124076 0.000097547 4 6 -0.000262685 0.001124047 0.000097501 5 6 0.001655010 0.000203060 -0.000447300 6 6 0.008771754 -0.001159183 0.000230769 7 1 -0.001063511 -0.000285019 0.000059648 8 1 -0.000000641 -0.000039022 -0.000068883 9 1 0.000000642 -0.000039018 -0.000068882 10 1 0.000905791 -0.000038719 0.000047246 11 1 0.001063512 -0.000285015 0.000059653 12 1 -0.000905792 -0.000038720 0.000047241 13 1 0.000026990 0.000054271 0.000070495 14 1 0.000023983 0.000140574 0.000010543 15 1 -0.000023979 0.000140562 0.000010537 16 1 -0.000026995 0.000054271 0.000070481 ------------------------------------------------------------------- Cartesian Forces: Max 0.008771758 RMS 0.001879034 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 = 0.005963998 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 5.52114 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530776 1.179560 0.194408 2 6 0 -1.396146 0.029391 -0.427709 3 6 0 -0.796450 -1.204242 0.202416 4 6 0 0.796454 -1.204241 0.202414 5 6 0 1.396146 0.029396 -0.427708 6 6 0 1.530772 1.179564 0.194412 7 1 0 -1.900595 2.055447 -0.303807 8 1 0 -1.652311 -0.041722 -1.470033 9 1 0 1.652312 -0.041712 -1.470032 10 1 0 1.263505 1.300195 1.227600 11 1 0 1.900588 2.055454 -0.303800 12 1 0 -1.263510 1.300194 1.227595 13 1 0 -1.145481 -2.088565 -0.315761 14 1 0 -1.130867 -1.281495 1.229730 15 1 0 1.130874 -1.281499 1.229726 16 1 0 1.145485 -2.088560 -0.315770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314551 0.000000 3 C 2.494356 1.509485 0.000000 4 C 3.331452 2.593529 1.592903 0.000000 5 C 3.205742 2.792292 2.593530 1.509485 0.000000 6 C 3.061548 3.205742 3.331450 2.494356 1.314551 7 H 1.073388 2.091584 3.478645 4.260973 3.871529 8 H 2.068009 1.075693 2.209308 3.185118 3.222513 9 H 3.793932 3.222513 3.185120 2.209307 1.075693 10 H 2.981618 3.380641 3.400973 2.746150 2.091068 11 H 3.576264 3.871529 4.260972 3.478645 2.091584 12 H 1.073992 2.091068 2.746150 3.400977 3.380640 13 H 3.330070 2.135673 1.082754 2.195824 3.310311 14 H 2.699743 2.129765 1.083132 2.185386 3.294136 15 H 3.770024 3.294139 2.185386 1.083133 2.129766 16 H 4.254793 3.310307 2.195824 1.082754 2.135673 6 7 8 9 10 6 C 0.000000 7 H 3.576265 0.000000 8 H 3.793934 2.412435 0.000000 9 H 2.068009 4.287343 3.304624 0.000000 10 H 1.073992 3.595433 4.192845 3.037944 0.000000 11 H 1.073388 3.801183 4.287346 2.412435 1.822492 12 H 2.981616 1.822492 3.037944 4.192842 2.527016 13 H 4.254794 4.212265 2.403911 3.653709 4.434960 14 H 3.770016 3.752253 3.016233 4.070855 3.521100 15 H 2.699745 4.762010 4.070856 3.016232 2.585100 16 H 3.330070 5.143106 3.653701 2.403909 3.725531 11 12 13 14 15 11 H 0.000000 12 H 3.595429 0.000000 13 H 5.143108 3.725529 0.000000 14 H 4.762002 2.585096 1.743593 0.000000 15 H 3.752255 3.521111 2.867347 2.261741 0.000000 16 H 4.212265 4.434962 2.290965 2.867350 1.743593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6213636 3.2277029 2.1810054 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 225.2315455987 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000154 0.000167 Rot= 1.000000 0.000058 0.000000 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=4723825. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.673193060 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= 4.29D-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= 1.51D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-10 3.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 2.56D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.44D-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 -0.007697752 -0.001159816 0.000193235 2 6 -0.001374747 0.000249093 -0.000428157 3 6 0.000183054 0.001048562 0.000131680 4 6 -0.000183053 0.001048533 0.000131629 5 6 0.001374751 0.000249108 -0.000428143 6 6 0.007697747 -0.001159797 0.000193281 7 1 -0.000892093 -0.000243770 0.000039547 8 1 0.000059679 -0.000009103 -0.000070281 9 1 -0.000059678 -0.000009099 -0.000070280 10 1 0.000853995 -0.000072009 0.000047239 11 1 0.000892093 -0.000243766 0.000039552 12 1 -0.000853996 -0.000072009 0.000047234 13 1 0.000020535 0.000049547 0.000072668 14 1 0.000020536 0.000137497 0.000014075 15 1 -0.000020531 0.000137484 0.000014068 16 1 -0.000020540 0.000049547 0.000072653 ------------------------------------------------------------------- Cartesian Forces: Max 0.007697752 RMS 0.001652690 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 = 0.006383320 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 5.81184 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557302 1.175763 0.195358 2 6 0 -1.400475 0.029794 -0.429552 3 6 0 -0.795856 -1.200553 0.202951 4 6 0 0.795860 -1.200552 0.202948 5 6 0 1.400475 0.029799 -0.429550 6 6 0 1.557298 1.175767 0.195362 7 1 0 -1.936914 2.047364 -0.302974 8 1 0 -1.648453 -0.041938 -1.473862 9 1 0 1.648454 -0.041929 -1.473861 10 1 0 1.299005 1.297092 1.230944 11 1 0 1.936906 2.047371 -0.302968 12 1 0 -1.299010 1.297091 1.230940 13 1 0 -1.144699 -2.086595 -0.312603 14 1 0 -1.130142 -1.275578 1.230486 15 1 0 1.130150 -1.275582 1.230482 16 1 0 1.144703 -2.086590 -0.312612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314668 0.000000 3 C 2.495343 1.509761 0.000000 4 C 3.344294 2.595707 1.591716 0.000000 5 C 3.232984 2.800950 2.595707 1.509761 0.000000 6 C 3.114600 3.232985 3.344292 2.495343 1.314668 7 H 1.073373 2.091502 3.479503 4.274689 3.901891 8 H 2.068187 1.075742 2.209301 3.182568 3.223615 9 H 3.813913 3.223614 3.182571 2.209301 1.075742 10 H 3.040666 3.413280 3.418104 2.747390 2.091308 11 H 3.635591 3.901891 4.274688 3.479503 2.091502 12 H 1.074181 2.091308 2.747390 3.418108 3.413279 13 H 3.327348 2.134994 1.082847 2.194684 3.312207 14 H 2.695001 2.129038 1.083146 2.184250 3.296021 15 H 3.781927 3.296025 2.184250 1.083146 2.129038 16 H 4.266358 3.312203 2.194684 1.082847 2.134994 6 7 8 9 10 6 C 0.000000 7 H 3.635593 0.000000 8 H 3.813915 2.412337 0.000000 9 H 2.068187 4.311726 3.296906 0.000000 10 H 1.074181 3.658822 4.218587 3.038266 0.000000 11 H 1.073373 3.873820 4.311729 2.412337 1.822834 12 H 3.040663 1.822834 3.038266 4.218585 2.598014 13 H 4.266359 4.209194 2.404768 3.651148 4.450119 14 H 3.781919 3.747576 3.017285 4.068904 3.538274 15 H 2.695003 4.774970 4.068905 3.017285 2.578209 16 H 3.327349 5.156165 3.651140 2.404767 3.722322 11 12 13 14 15 11 H 0.000000 12 H 3.658817 0.000000 13 H 5.156168 3.722320 0.000000 14 H 4.774962 2.578205 1.743297 0.000000 15 H 3.747578 3.538286 2.865971 2.260292 0.000000 16 H 4.209195 4.450122 2.289402 2.865975 1.743297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6411875 3.1718796 2.1613410 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 224.7990843312 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000145 0.000174 Rot= 1.000000 0.000048 0.000000 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=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. SCF Done: E(RHF) = -231.674211508 A.U. after 9 cycles NFock= 9 Conv=0.90D-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= 4.26D-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= 1.42D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 6.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-12 2.49D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.49D-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 -0.006767828 -0.001154605 0.000157168 2 6 -0.001072912 0.000300909 -0.000407146 3 6 0.000131696 0.000963865 0.000164975 4 6 -0.000131693 0.000963834 0.000164918 5 6 0.001072915 0.000300925 -0.000407134 6 6 0.006767821 -0.001154590 0.000157218 7 1 -0.000749227 -0.000207460 0.000021657 8 1 0.000117433 0.000019458 -0.000064979 9 1 -0.000117432 0.000019462 -0.000064979 10 1 0.000807940 -0.000100205 0.000039335 11 1 0.000749227 -0.000207457 0.000021663 12 1 -0.000807941 -0.000100204 0.000039330 13 1 0.000015022 0.000045596 0.000072648 14 1 0.000016543 0.000132444 0.000016350 15 1 -0.000016537 0.000132431 0.000016344 16 1 -0.000015027 0.000045596 0.000072633 ------------------------------------------------------------------- Cartesian Forces: Max 0.006767828 RMS 0.001455672 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 = 0.007358553 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 6.10252 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583690 1.171591 0.196260 2 6 0 -1.404097 0.030426 -0.431545 3 6 0 -0.795359 -1.196745 0.203685 4 6 0 0.795363 -1.196744 0.203681 5 6 0 1.404097 0.030431 -0.431544 6 6 0 1.583686 1.171596 0.196265 7 1 0 -1.971252 2.039383 -0.302569 8 1 0 -1.641455 -0.041043 -1.478396 9 1 0 1.641456 -0.041033 -1.478395 10 1 0 1.336873 1.292558 1.234861 11 1 0 1.971245 2.039390 -0.302562 12 1 0 -1.336878 1.292558 1.234857 13 1 0 -1.144078 -2.084555 -0.309100 14 1 0 -1.129523 -1.269191 1.231454 15 1 0 1.129531 -1.269196 1.231449 16 1 0 1.144081 -2.084550 -0.309110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314782 0.000000 3 C 2.496105 1.509976 0.000000 4 C 3.356928 2.597515 1.590722 0.000000 5 C 3.259334 2.808194 2.597515 1.509976 0.000000 6 C 3.167376 3.259334 3.356925 2.496105 1.314782 7 H 1.073358 2.091461 3.480165 4.287537 3.930077 8 H 2.068403 1.075798 2.209281 3.178539 3.221241 9 H 3.830991 3.221241 3.178542 2.209281 1.075798 10 H 3.102098 3.447144 3.436040 2.748307 2.091504 11 H 3.693165 3.930078 4.287535 3.480165 2.091461 12 H 1.074352 2.091504 2.748306 3.436044 3.447144 13 H 3.324325 2.134420 1.082940 2.193760 3.313813 14 H 2.689854 2.128371 1.083155 2.183289 3.297546 15 H 3.793498 3.297551 2.183289 1.083155 2.128371 16 H 4.277686 3.313809 2.193760 1.082940 2.134419 6 7 8 9 10 6 C 0.000000 7 H 3.693166 0.000000 8 H 3.830994 2.412365 0.000000 9 H 2.068403 4.331554 3.282911 0.000000 10 H 1.074352 3.723591 4.243901 3.038584 0.000000 11 H 1.073358 3.942497 4.331557 2.412365 1.823145 12 H 3.102096 1.823145 3.038584 4.243898 2.673751 13 H 4.277687 4.206082 2.406362 3.647250 4.465851 14 H 3.793489 3.742780 3.018892 4.065707 3.556076 15 H 2.689856 4.786937 4.065708 3.018891 2.570133 16 H 3.324326 5.168382 3.647241 2.406360 3.718317 11 12 13 14 15 11 H 0.000000 12 H 3.723586 0.000000 13 H 5.168385 3.718315 0.000000 14 H 4.786928 2.570129 1.743083 0.000000 15 H 3.742782 3.556089 2.864856 2.259054 0.000000 16 H 4.206083 4.465854 2.288159 2.864861 1.743083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6621422 3.1183164 2.1426376 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 224.3920716975 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000131 0.000173 Rot= 1.000000 0.000036 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=4723741. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.675114495 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= 4.23D-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= 1.32D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-05 5.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-12 2.43D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.52D-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 -0.005969058 -0.001146789 0.000122409 2 6 -0.000777936 0.000355538 -0.000383959 3 6 0.000098795 0.000876921 0.000195209 4 6 -0.000098790 0.000876889 0.000195146 5 6 0.000777938 0.000355554 -0.000383949 6 6 0.005969050 -0.001146779 0.000122462 7 1 -0.000630761 -0.000175785 0.000006468 8 1 0.000170157 0.000046493 -0.000051687 9 1 -0.000170156 0.000046498 -0.000051686 10 1 0.000767473 -0.000124651 0.000022936 11 1 0.000630760 -0.000175782 0.000006475 12 1 -0.000767474 -0.000124649 0.000022931 13 1 0.000010341 0.000042232 0.000070996 14 1 0.000012324 0.000126046 0.000017638 15 1 -0.000012317 0.000126032 0.000017631 16 1 -0.000010347 0.000042232 0.000070979 ------------------------------------------------------------------- Cartesian Forces: Max 0.005969058 RMS 0.001286897 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 = 0.009180339 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 6.39319 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609868 1.167052 0.197084 2 6 0 -1.406819 0.031330 -0.433661 3 6 0 -0.794926 -1.192873 0.204633 4 6 0 0.794930 -1.192873 0.204629 5 6 0 1.406819 0.031335 -0.433660 6 6 0 1.609864 1.167056 0.197089 7 1 0 -2.003565 2.031548 -0.302637 8 1 0 -1.631039 -0.038897 -1.483553 9 1 0 1.631040 -0.038887 -1.483552 10 1 0 1.377085 1.286549 1.239247 11 1 0 2.003558 2.031555 -0.302630 12 1 0 -1.377091 1.286549 1.239242 13 1 0 -1.143628 -2.082432 -0.305322 14 1 0 -1.129052 -1.262423 1.232620 15 1 0 1.129061 -1.262429 1.232615 16 1 0 1.143631 -2.082427 -0.305334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314889 0.000000 3 C 2.496685 1.510134 0.000000 4 C 3.369326 2.598805 1.589857 0.000000 5 C 3.284523 2.813638 2.598805 1.510134 0.000000 6 C 3.219732 3.284524 3.369323 2.496685 1.314889 7 H 1.073346 2.091446 3.480664 4.299510 3.955849 8 H 2.068647 1.075862 2.209234 3.172845 3.214932 9 H 3.844777 3.214932 3.172848 2.209234 1.075862 10 H 3.165797 3.482000 3.454793 2.748976 2.091665 11 H 3.748857 3.955849 4.299508 3.480665 2.091446 12 H 1.074503 2.091665 2.748975 3.454798 3.481999 13 H 3.320984 2.133947 1.083034 2.193029 3.315006 14 H 2.684375 2.127779 1.083160 2.182501 3.298627 15 H 3.804791 3.298632 2.182501 1.083160 2.127780 16 H 4.288741 3.315001 2.193029 1.083034 2.133946 6 7 8 9 10 6 C 0.000000 7 H 3.748859 0.000000 8 H 3.844779 2.412484 0.000000 9 H 2.068647 4.346449 3.262079 0.000000 10 H 1.074503 3.789621 4.268402 3.038899 0.000000 11 H 1.073346 4.007124 4.346452 2.412484 1.823427 12 H 3.165795 1.823427 3.038899 4.268399 2.754176 13 H 4.288742 4.202896 2.408699 3.641852 4.482156 14 H 3.804781 3.737918 3.021027 4.061125 3.574637 15 H 2.684378 4.797982 4.061126 3.021026 2.561025 16 H 3.320986 5.179734 3.641842 2.408697 3.713520 11 12 13 14 15 11 H 0.000000 12 H 3.789616 0.000000 13 H 5.179737 3.713518 0.000000 14 H 4.797972 2.561020 1.742956 0.000000 15 H 3.737921 3.574651 2.864048 2.258113 0.000000 16 H 4.202896 4.482159 2.287259 2.864053 1.742956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6841313 3.0673293 2.1250149 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 224.0143501913 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000115 0.000167 Rot= 1.000000 0.000021 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=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.675920900 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 4.23D-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= 1.22D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 5.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.54D-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 -0.005288749 -0.001137691 0.000089003 2 6 -0.000510184 0.000409696 -0.000358310 3 6 0.000078136 0.000793091 0.000220372 4 6 -0.000078130 0.000793056 0.000220303 5 6 0.000510185 0.000409713 -0.000358302 6 6 0.005288741 -0.001137686 0.000089061 7 1 -0.000533348 -0.000148760 -0.000005473 8 1 0.000215511 0.000071482 -0.000029944 9 1 -0.000215512 0.000071488 -0.000029943 10 1 0.000731503 -0.000145955 -0.000001842 11 1 0.000533347 -0.000148757 -0.000005465 12 1 -0.000731504 -0.000145952 -0.000001847 13 1 0.000006510 0.000039360 0.000068100 14 1 0.000008193 0.000118785 0.000018106 15 1 -0.000008185 0.000118770 0.000018099 16 1 -0.000006516 0.000039359 0.000068081 ------------------------------------------------------------------- Cartesian Forces: Max 0.005288749 RMS 0.001144724 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 = 0.012115044 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 6.68384 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635756 1.162160 0.197791 2 6 0 -1.408530 0.032536 -0.435853 3 6 0 -0.794533 -1.188985 0.205797 4 6 0 0.794537 -1.188984 0.205793 5 6 0 1.408530 0.032541 -0.435852 6 6 0 1.635751 1.162164 0.197796 7 1 0 -2.033860 2.023893 -0.303191 8 1 0 -1.617154 -0.035415 -1.489174 9 1 0 1.617155 -0.035405 -1.489173 10 1 0 1.419485 1.279059 1.243934 11 1 0 2.033852 2.023900 -0.303183 12 1 0 -1.419490 1.279058 1.243929 13 1 0 -1.143350 -2.080214 -0.301356 14 1 0 -1.128760 -1.255386 1.233961 15 1 0 1.128770 -1.255392 1.233954 16 1 0 1.143353 -2.080209 -0.301368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314985 0.000000 3 C 2.497119 1.510238 0.000000 4 C 3.381459 2.599485 1.589070 0.000000 5 C 3.308355 2.817060 2.599485 1.510238 0.000000 6 C 3.271507 3.308356 3.381456 2.497119 1.314985 7 H 1.073337 2.091444 3.481032 4.310623 3.979086 8 H 2.068908 1.075931 2.209152 3.165421 3.204508 9 H 3.855054 3.204508 3.165424 2.209152 1.075931 10 H 3.231498 3.517552 3.474312 2.749461 2.091795 11 H 3.802577 3.979086 4.310621 3.481032 2.091444 12 H 1.074636 2.091795 2.749460 3.474317 3.517551 13 H 3.317318 2.133570 1.083128 2.192464 3.315707 14 H 2.678660 2.127273 1.083161 2.181883 3.299223 15 H 3.815861 3.299228 2.181882 1.083161 2.127273 16 H 4.299484 3.315702 2.192464 1.083128 2.133570 6 7 8 9 10 6 C 0.000000 7 H 3.802579 0.000000 8 H 3.855056 2.412664 0.000000 9 H 2.068908 4.356279 3.234310 0.000000 10 H 1.074636 3.856677 4.291724 3.039204 0.000000 11 H 1.073337 4.067712 4.356283 2.412664 1.823680 12 H 3.231495 1.823680 3.039204 4.291721 2.838974 13 H 4.299485 4.199607 2.411764 3.634906 4.498973 14 H 3.815850 3.733056 3.023627 4.055103 3.594031 15 H 2.678663 4.808196 4.055104 3.023626 2.551089 16 H 3.317319 5.190215 3.634896 2.411762 3.707949 11 12 13 14 15 11 H 0.000000 12 H 3.856672 0.000000 13 H 5.190219 3.707947 0.000000 14 H 4.808185 2.551084 1.742914 0.000000 15 H 3.733058 3.594046 2.863571 2.257530 0.000000 16 H 4.199608 4.498976 2.286703 2.863576 1.742914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7071034 3.0191002 2.1085268 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 223.6683430746 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000098 0.000156 Rot= 1.000000 0.000005 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=4723683. Requested convergence on RMS density matrix=1.00D-08 within 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= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.676647542 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 4.17D-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= 1.13D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 5.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004713780 -0.001127179 0.000056929 2 6 -0.000282892 0.000460252 -0.000329628 3 6 0.000065579 0.000715909 0.000238894 4 6 -0.000065570 0.000715872 0.000238818 5 6 0.000282890 0.000460270 -0.000329622 6 6 0.004713772 -0.001127179 0.000056992 7 1 -0.000454197 -0.000126451 -0.000013897 8 1 0.000251349 0.000093645 -0.000000692 9 1 -0.000251350 0.000093652 -0.000000691 10 1 0.000698271 -0.000164061 -0.000033666 11 1 0.000454195 -0.000126447 -0.000013889 12 1 -0.000698271 -0.000164057 -0.000033671 13 1 0.000003534 0.000036928 0.000064185 14 1 0.000004364 0.000110967 0.000017891 15 1 -0.000004356 0.000110951 0.000017883 16 1 -0.000003540 0.000036927 0.000064166 ------------------------------------------------------------------- Cartesian Forces: Max 0.004713780 RMS 0.001026646 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 = 0.016289557 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 6.97449 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661292 1.156939 0.198341 2 6 0 -1.409217 0.034059 -0.438056 3 6 0 -0.794159 -1.185116 0.207161 4 6 0 0.794163 -1.185115 0.207156 5 6 0 1.409217 0.034065 -0.438055 6 6 0 1.661287 1.156943 0.198347 7 1 0 -2.062240 2.016431 -0.304207 8 1 0 -1.600013 -0.030583 -1.495032 9 1 0 1.600014 -0.030572 -1.495031 10 1 0 1.463785 1.270136 1.248709 11 1 0 2.062232 2.016439 -0.304198 12 1 0 -1.463790 1.270136 1.248703 13 1 0 -1.143231 -2.077887 -0.297301 14 1 0 -1.128662 -1.248204 1.235441 15 1 0 1.128672 -1.248212 1.235435 16 1 0 1.143234 -2.077882 -0.297315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315067 0.000000 3 C 2.497442 1.510294 0.000000 4 C 3.393310 2.599532 1.588322 0.000000 5 C 3.330746 2.818434 2.599533 1.510294 0.000000 6 C 3.322579 3.330747 3.393307 2.497442 1.315067 7 H 1.073332 2.091448 3.481297 4.320929 3.999838 8 H 2.069173 1.076002 2.209029 3.156338 3.190117 9 H 3.861840 3.190116 3.156341 2.209029 1.076002 10 H 3.298816 3.553477 3.494480 2.749815 2.091895 11 H 3.854337 3.999839 4.320927 3.481297 2.091448 12 H 1.074747 2.091894 2.749814 3.494486 3.553476 13 H 3.313328 2.133278 1.083224 2.192035 3.315893 14 H 2.672823 2.126853 1.083159 2.181423 3.299339 15 H 3.826776 3.299344 2.181423 1.083159 2.126854 16 H 4.309884 3.315887 2.192035 1.083224 2.133278 6 7 8 9 10 6 C 0.000000 7 H 3.854340 0.000000 8 H 3.861843 2.412879 0.000000 9 H 2.069173 4.361237 3.200027 0.000000 10 H 1.074747 3.924455 4.313565 3.039492 0.000000 11 H 1.073332 4.124472 4.361241 2.412879 1.823904 12 H 3.298813 1.823904 3.039492 4.313562 2.927574 13 H 4.309886 4.196196 2.415505 3.626493 4.516186 14 H 3.826763 3.728261 3.026592 4.047688 3.614277 15 H 2.672826 4.817708 4.047690 3.026591 2.540582 16 H 3.313330 5.199857 3.626481 2.415502 3.701644 11 12 13 14 15 11 H 0.000000 12 H 3.924449 0.000000 13 H 5.199860 3.701641 0.000000 14 H 4.817696 2.540576 1.742953 0.000000 15 H 3.728263 3.614293 2.863422 2.257335 0.000000 16 H 4.196197 4.516190 2.286465 2.863428 1.742953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7310616 2.9736368 2.0931397 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 223.3545057262 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000083 0.000140 Rot= 1.000000 -0.000013 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=4723623. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.677308580 A.U. after 10 cycles NFock= 10 Conv=0.28D-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= 4.13D-02 4.10D-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= 1.03D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 5.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-10 3.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004230091 -0.001114270 0.000025960 2 6 -0.000103148 0.000504464 -0.000297063 3 6 0.000058151 0.000647227 0.000249852 4 6 -0.000058140 0.000647187 0.000249768 5 6 0.000103144 0.000504485 -0.000297058 6 6 0.004230084 -0.001114273 0.000026030 7 1 -0.000390721 -0.000108728 -0.000019031 8 1 0.000276070 0.000112178 0.000033493 9 1 -0.000276073 0.000112186 0.000033495 10 1 0.000665795 -0.000178545 -0.000069761 11 1 0.000390719 -0.000108724 -0.000019022 12 1 -0.000665794 -0.000178540 -0.000069765 13 1 0.000001392 0.000034920 0.000059426 14 1 0.000001014 0.000102765 0.000017140 15 1 -0.000001004 0.000102748 0.000017132 16 1 -0.000001398 0.000034919 0.000059404 ------------------------------------------------------------------- Cartesian Forces: Max 0.004230091 RMS 0.000929255 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 = 0.021399830 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 7.26515 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686450 1.151418 0.198701 2 6 0 -1.408963 0.035898 -0.440200 3 6 0 -0.793791 -1.181286 0.208695 4 6 0 0.793796 -1.181286 0.208690 5 6 0 1.408963 0.035904 -0.440198 6 6 0 1.686446 1.151423 0.198707 7 1 0 -2.088925 2.009146 -0.305633 8 1 0 -1.580058 -0.024460 -1.500865 9 1 0 1.580059 -0.024449 -1.500864 10 1 0 1.509615 1.259889 1.253333 11 1 0 2.088917 2.009154 -0.305623 12 1 0 -1.509620 1.259889 1.253327 13 1 0 -1.143246 -2.075436 -0.293266 14 1 0 -1.128756 -1.241009 1.237021 15 1 0 1.128767 -1.241018 1.237013 16 1 0 1.143247 -2.075431 -0.293281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315134 0.000000 3 C 2.497689 1.510311 0.000000 4 C 3.404883 2.598989 1.587587 0.000000 5 C 3.351738 2.817926 2.598989 1.510311 0.000000 6 C 3.372896 3.351739 3.404880 2.497690 1.315134 7 H 1.073329 2.091450 3.481489 4.330527 4.018335 8 H 2.069428 1.076071 2.208859 3.145792 3.172209 9 H 3.865393 3.172208 3.145796 2.208859 1.076071 10 H 3.367320 3.589471 3.515151 2.750093 2.091965 11 H 3.904286 4.018335 4.330524 3.481489 2.091450 12 H 1.074835 2.091965 2.750092 3.515157 3.589470 13 H 3.309031 2.133055 1.083321 2.191710 3.315586 14 H 2.666991 2.126517 1.083154 2.181109 3.299029 15 H 3.837615 3.299035 2.181109 1.083154 2.126518 16 H 4.319929 3.315580 2.191710 1.083321 2.133055 6 7 8 9 10 6 C 0.000000 7 H 3.904289 0.000000 8 H 3.865397 2.413106 0.000000 9 H 2.069428 4.361826 3.160118 0.000000 10 H 1.074835 3.992649 4.333733 3.039751 0.000000 11 H 1.073329 4.177842 4.361831 2.413105 1.824098 12 H 3.367317 1.824098 3.039751 4.333729 3.019234 13 H 4.319931 4.192645 2.419835 3.616798 4.533655 14 H 3.837602 3.723602 3.029800 4.039024 3.635348 15 H 2.666994 4.826682 4.039026 3.029798 2.529792 16 H 3.309033 5.208729 3.616785 2.419833 3.694671 11 12 13 14 15 11 H 0.000000 12 H 3.992642 0.000000 13 H 5.208733 3.694668 0.000000 14 H 4.826669 2.529786 1.743059 0.000000 15 H 3.723605 3.635366 2.863572 2.257523 0.000000 16 H 4.192645 4.533658 2.286493 2.863579 1.743059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7560664 2.9307624 2.0787307 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 223.0711040756 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000071 0.000122 Rot= 1.000000 -0.000031 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=4723539. Requested convergence on RMS density matrix=1.00D-08 within 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= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677915133 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= 4.09D-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= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 5.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-15 1.52D-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 -0.003822786 -0.001097961 -0.000004110 2 6 0.000027253 0.000540394 -0.000259951 3 6 0.000053691 0.000587601 0.000253123 4 6 -0.000053678 0.000587558 0.000253030 5 6 -0.000027260 0.000540419 -0.000259947 6 6 0.003822779 -0.001097968 -0.000004033 7 1 -0.000340471 -0.000095139 -0.000021539 8 1 0.000288884 0.000126469 0.000069056 9 1 -0.000288887 0.000126478 0.000069059 10 1 0.000632275 -0.000188956 -0.000106577 11 1 0.000340469 -0.000095135 -0.000021529 12 1 -0.000632272 -0.000188950 -0.000106580 13 1 0.000000014 0.000033305 0.000053998 14 1 -0.000001739 0.000094301 0.000016017 15 1 0.000001751 0.000094283 0.000016008 16 1 -0.000000021 0.000033304 0.000053974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003822786 RMS 0.000848563 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 73 Maximum DWI gradient std dev = 0.027162313 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 7.55583 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711252 1.145629 0.198842 2 6 0 -1.407927 0.038037 -0.442213 3 6 0 -0.793422 -1.177501 0.210359 4 6 0 0.793426 -1.177501 0.210353 5 6 0 1.407927 0.038043 -0.442211 6 6 0 1.711247 1.145633 0.198848 7 1 0 -2.114227 2.001993 -0.307404 8 1 0 -1.557895 -0.017163 -1.506413 9 1 0 1.557895 -0.017151 -1.506412 10 1 0 1.556574 1.248464 1.257580 11 1 0 2.114220 2.002001 -0.307393 12 1 0 -1.556579 1.248465 1.257573 13 1 0 -1.143358 -2.072843 -0.289349 14 1 0 -1.129026 -1.233915 1.238656 15 1 0 1.129037 -1.233926 1.238647 16 1 0 1.143359 -2.072838 -0.289366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315187 0.000000 3 C 2.497895 1.510297 0.000000 4 C 3.416208 2.597947 1.586848 0.000000 5 C 3.371494 2.815853 2.597947 1.510298 0.000000 6 C 3.422499 3.371494 3.416204 2.497895 1.315187 7 H 1.073328 2.091449 3.481636 4.339551 4.034953 8 H 2.069661 1.076132 2.208644 3.134068 3.151455 9 H 3.866170 3.151454 3.134072 2.208644 1.076132 10 H 3.436596 3.625286 3.536165 2.750343 2.092010 11 H 3.952705 4.034953 4.339548 3.481636 2.091448 12 H 1.074900 2.092010 2.750341 3.536171 3.625284 13 H 3.304451 2.132881 1.083421 2.191454 3.314854 14 H 2.661283 2.126256 1.083147 2.180920 3.298381 15 H 3.848469 3.298388 2.180919 1.083147 2.126257 16 H 4.329628 3.314848 2.191454 1.083421 2.132880 6 7 8 9 10 6 C 0.000000 7 H 3.952708 0.000000 8 H 3.866174 2.413321 0.000000 9 H 2.069661 4.358789 3.115790 0.000000 10 H 1.074900 4.061006 4.352170 3.039973 0.000000 11 H 1.073328 4.228447 4.358795 2.413321 1.824261 12 H 3.436592 1.824261 3.039973 4.352166 3.113154 13 H 4.329630 4.188938 2.424646 3.606089 4.551231 14 H 3.848454 3.719143 3.033120 4.029324 3.657186 15 H 2.661287 4.835308 4.029326 3.033119 2.519008 16 H 3.304453 5.216938 3.606075 2.424643 3.687118 11 12 13 14 15 11 H 0.000000 12 H 4.060998 0.000000 13 H 5.216943 3.687114 0.000000 14 H 4.835293 2.519002 1.743217 0.000000 15 H 3.719146 3.657206 2.863972 2.258063 0.000000 16 H 4.188939 4.551235 2.286716 2.863979 1.743217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7822296 2.8901450 2.0651050 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 222.8144795242 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000063 0.000101 Rot= 1.000000 -0.000049 0.000000 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=4723539. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.678475293 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= 4.06D-02 3.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 2.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-15 1.50D-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 -0.003476858 -0.001077627 -0.000033242 2 6 0.000110547 0.000567003 -0.000218296 3 6 0.000050666 0.000536713 0.000249305 4 6 -0.000050651 0.000536668 0.000249203 5 6 -0.000110559 0.000567034 -0.000218293 6 6 0.003476853 -0.001077638 -0.000033156 7 1 -0.000301115 -0.000084982 -0.000022288 8 1 0.000289957 0.000136247 0.000102439 9 1 -0.000289962 0.000136258 0.000102445 10 1 0.000596417 -0.000195075 -0.000140702 11 1 0.000301112 -0.000084977 -0.000022276 12 1 -0.000596413 -0.000195067 -0.000140704 13 1 -0.000000707 0.000032026 0.000048126 14 1 -0.000003826 0.000085705 0.000014675 15 1 0.000003839 0.000085685 0.000014664 16 1 0.000000700 0.000032025 0.000048100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003476858 RMS 0.000780519 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 = 0.000000212 at pt 73 Maximum DWI gradient std dev = 0.033051660 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 7.84653 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735755 1.139596 0.198748 2 6 0 -1.406313 0.040450 -0.444034 3 6 0 -0.793048 -1.173750 0.212109 4 6 0 0.793052 -1.173750 0.212103 5 6 0 1.406313 0.040456 -0.444032 6 6 0 1.735751 1.139600 0.198755 7 1 0 -2.138520 1.994902 -0.309451 8 1 0 -1.534201 -0.008846 -1.511452 9 1 0 1.534201 -0.008833 -1.511451 10 1 0 1.604277 1.236026 1.261261 11 1 0 2.138512 1.994911 -0.309440 12 1 0 -1.604281 1.236028 1.261253 13 1 0 -1.143529 -2.070095 -0.285633 14 1 0 -1.129442 -1.227015 1.240307 15 1 0 1.129455 -1.227027 1.240297 16 1 0 1.143529 -2.070090 -0.285653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315227 0.000000 3 C 2.498088 1.510264 0.000000 4 C 3.427334 2.596537 1.586100 0.000000 5 C 3.390261 2.812626 2.596537 1.510264 0.000000 6 C 3.471506 3.390261 3.427329 2.498089 1.315227 7 H 1.073329 2.091441 3.481764 4.348160 4.050162 8 H 2.069862 1.076182 2.208387 3.121498 3.128648 9 H 3.864749 3.128647 3.121503 2.208387 1.076182 10 H 3.506287 3.660749 3.557373 2.750607 2.092033 11 H 3.999970 4.050162 4.348156 3.481764 2.091441 12 H 1.074943 2.092033 2.750606 3.557380 3.660747 13 H 3.299617 2.132731 1.083521 2.191237 3.313790 14 H 2.655806 2.126059 1.083138 2.180831 3.297504 15 H 3.859425 3.297512 2.180831 1.083138 2.126060 16 H 4.339009 3.313782 2.191237 1.083521 2.132731 6 7 8 9 10 6 C 0.000000 7 H 3.999974 0.000000 8 H 3.864754 2.413507 0.000000 9 H 2.069861 4.353004 3.068402 0.000000 10 H 1.074943 4.129353 4.368946 3.040151 0.000000 11 H 1.073329 4.277031 4.353010 2.413506 1.824394 12 H 3.506282 1.824394 3.040151 4.368940 3.208558 13 H 4.339012 4.185066 2.429815 3.594672 4.568780 14 H 3.859408 3.714934 3.036436 4.018848 3.679705 15 H 2.655810 4.843780 4.018850 3.036435 2.508491 16 H 3.299619 5.224612 3.594656 2.429812 3.679080 11 12 13 14 15 11 H 0.000000 12 H 4.129343 0.000000 13 H 5.224617 3.679076 0.000000 14 H 4.843763 2.508484 1.743409 0.000000 15 H 3.714938 3.679727 2.864556 2.258898 0.000000 16 H 4.185067 4.568785 2.287058 2.864564 1.743409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8097024 2.8513556 2.0520270 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 222.5796656686 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000062 0.000080 Rot= 1.000000 -0.000065 0.000000 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678994509 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= 4.07D-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= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-06 5.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-12 2.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 -0.003178169 -0.001053027 -0.000061042 2 6 0.000151674 0.000584011 -0.000173004 3 6 0.000048054 0.000493731 0.000239489 4 6 -0.000048037 0.000493682 0.000239375 5 6 -0.000151689 0.000584049 -0.000173002 6 6 0.003178166 -0.001053042 -0.000060946 7 1 -0.000270447 -0.000077473 -0.000022083 8 1 0.000280366 0.000141604 0.000130871 9 1 -0.000280373 0.000141616 0.000130879 10 1 0.000557579 -0.000196987 -0.000169532 11 1 0.000270444 -0.000077468 -0.000022070 12 1 -0.000557574 -0.000196977 -0.000169532 13 1 -0.000000899 0.000031007 0.000042076 14 1 -0.000005229 0.000077145 0.000013243 15 1 0.000005244 0.000077123 0.000013232 16 1 0.000000891 0.000031006 0.000042047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178169 RMS 0.000721500 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 = 0.038651505 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 8.13724 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760045 1.133339 0.198412 2 6 0 -1.404347 0.043105 -0.445616 3 6 0 -0.792669 -1.170009 0.213906 4 6 0 0.792673 -1.170010 0.213899 5 6 0 1.404347 0.043112 -0.445615 6 6 0 1.760040 1.133343 0.198420 7 1 0 -2.162189 1.987793 -0.311710 8 1 0 -1.509665 0.000321 -1.515815 9 1 0 1.509665 0.000336 -1.515814 10 1 0 1.652368 1.222743 1.264236 11 1 0 2.162181 1.987802 -0.311698 12 1 0 -1.652372 1.222746 1.264228 13 1 0 -1.143720 -2.067175 -0.282175 14 1 0 -1.129973 -1.220368 1.241943 15 1 0 1.129987 -1.220383 1.241932 16 1 0 1.143720 -2.067170 -0.282197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315258 0.000000 3 C 2.498293 1.510220 0.000000 4 C 3.438318 2.594900 1.585342 0.000000 5 C 3.408334 2.808694 2.594900 1.510220 0.000000 6 C 3.520085 3.408335 3.438313 2.498294 1.315258 7 H 1.073330 2.091427 3.481892 4.356512 4.064468 8 H 2.070022 1.076219 2.208097 3.108432 3.104614 9 H 3.861770 3.104612 3.108436 2.208096 1.076219 10 H 3.576107 3.695761 3.578640 2.750918 2.092041 11 H 4.046501 4.064468 4.356508 3.481893 2.091427 12 H 1.074966 2.092041 2.750917 3.578648 3.695758 13 H 3.294557 2.132585 1.083624 2.191030 3.312502 14 H 2.650639 2.125912 1.083129 2.180821 3.296514 15 H 3.870558 3.296523 2.180820 1.083129 2.125912 16 H 4.348113 3.312493 2.191031 1.083623 2.132585 6 7 8 9 10 6 C 0.000000 7 H 4.046505 0.000000 8 H 3.861776 2.413648 0.000000 9 H 2.070022 4.345384 3.019330 0.000000 10 H 1.074966 4.197590 4.384228 3.040283 0.000000 11 H 1.073330 4.324370 4.345392 2.413648 1.824498 12 H 3.576101 1.824498 3.040283 4.384221 3.304740 13 H 4.348116 4.181019 2.435225 3.582864 4.586181 14 H 3.870539 3.711012 3.039650 4.007870 3.702798 15 H 2.650643 4.852280 4.007873 3.039649 2.498448 16 H 3.294560 5.231886 3.582846 2.435221 3.670655 11 12 13 14 15 11 H 0.000000 12 H 4.197579 0.000000 13 H 5.231892 3.670649 0.000000 14 H 4.852260 2.498440 1.743619 0.000000 15 H 3.711016 3.702823 2.865258 2.259959 0.000000 16 H 4.181020 4.586186 2.287440 2.865266 1.743618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8386589 2.8139303 2.0392522 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 222.3610924381 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000065 0.000059 Rot= 1.000000 -0.000079 0.000000 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=4723479. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.679476187 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= 4.08D-02 3.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-06 6.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-08 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-15 1.42D-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 -0.002914259 -0.001024124 -0.000086824 2 6 0.000157216 0.000591631 -0.000125769 3 6 0.000045245 0.000457564 0.000225017 4 6 -0.000045226 0.000457511 0.000224888 5 6 -0.000157237 0.000591679 -0.000125766 6 6 0.002914259 -0.001024144 -0.000086717 7 1 -0.000246423 -0.000071899 -0.000021523 8 1 0.000261877 0.000142910 0.000152650 9 1 -0.000261886 0.000142925 0.000152662 10 1 0.000515753 -0.000195040 -0.000191472 11 1 0.000246419 -0.000071893 -0.000021507 12 1 -0.000515745 -0.000195028 -0.000191469 13 1 -0.000000694 0.000030154 0.000036121 14 1 -0.000005977 0.000068812 0.000011817 15 1 0.000005993 0.000068788 0.000011804 16 1 0.000000685 0.000030154 0.000036089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914259 RMS 0.000668592 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 = 0.000000199 at pt 74 Maximum DWI gradient std dev = 0.043698776 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 8.42795 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.784212 1.126871 0.197838 2 6 0 -1.402254 0.045969 -0.446929 3 6 0 -0.792288 -1.166248 0.215712 4 6 0 0.792293 -1.166250 0.215704 5 6 0 1.402254 0.045976 -0.446928 6 6 0 1.784207 1.126875 0.197847 7 1 0 -2.185605 1.980578 -0.314126 8 1 0 -1.484934 0.010169 -1.519393 9 1 0 1.484933 0.010185 -1.519392 10 1 0 1.700534 1.208769 1.266423 11 1 0 2.185596 1.980587 -0.314112 12 1 0 -1.700538 1.208772 1.266414 13 1 0 -1.143896 -2.064073 -0.279007 14 1 0 -1.130578 -1.214005 1.243540 15 1 0 1.130594 -1.214022 1.243527 16 1 0 1.143895 -2.064067 -0.279032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315282 0.000000 3 C 2.498525 1.510173 0.000000 4 C 3.449217 2.593183 1.584582 0.000000 5 C 3.426021 2.804508 2.593183 1.510174 0.000000 6 C 3.568419 3.426023 3.449212 2.498526 1.315282 7 H 1.073331 2.091408 3.482036 4.364759 4.078364 8 H 2.070139 1.076242 2.207783 3.095204 3.080149 9 H 3.857872 3.080147 3.095209 2.207783 1.076242 10 H 3.645824 3.730278 3.599842 2.751295 2.092039 11 H 4.092713 4.078365 4.364755 3.482037 2.091407 12 H 1.074971 2.092039 2.751293 3.599851 3.730274 13 H 3.289302 2.132422 1.083727 2.190811 3.311100 14 H 2.645833 2.125801 1.083120 2.180863 3.295523 15 H 3.881924 3.295533 2.180862 1.083120 2.125802 16 H 4.356983 3.311090 2.190812 1.083727 2.132422 6 7 8 9 10 6 C 0.000000 7 H 4.092717 0.000000 8 H 3.857879 2.413735 0.000000 9 H 2.070138 4.336815 2.969867 0.000000 10 H 1.074971 4.265666 4.398252 3.040371 0.000000 11 H 1.073331 4.371201 4.336824 2.413735 1.824577 12 H 3.645818 1.824577 3.040371 4.398243 3.401072 13 H 4.356986 4.176792 2.440767 3.570972 4.603328 14 H 3.881902 3.707393 3.042691 3.996665 3.726332 15 H 2.645838 4.860959 3.996668 3.042690 2.489030 16 H 3.289305 5.238889 3.570951 2.440762 3.661930 11 12 13 14 15 11 H 0.000000 12 H 4.265653 0.000000 13 H 5.238895 3.661924 0.000000 14 H 4.860937 2.489021 1.743829 0.000000 15 H 3.707398 3.726360 2.866008 2.261172 0.000000 16 H 4.176793 4.603333 2.287791 2.866018 1.743829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8692798 2.7774239 2.0265525 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 222.1531894062 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000073 0.000040 Rot= 1.000000 -0.000092 0.000000 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=4723311. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.679922338 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= 4.09D-02 3.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-06 6.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-08 3.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-15 1.37D-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 -0.002674828 -0.000990955 -0.000109791 2 6 0.000134695 0.000590405 -0.000078734 3 6 0.000041933 0.000427004 0.000207308 4 6 -0.000041911 0.000426945 0.000207163 5 6 -0.000134722 0.000590466 -0.000078730 6 6 0.002674831 -0.000990981 -0.000109670 7 1 -0.000227185 -0.000067679 -0.000020959 8 1 0.000236690 0.000140716 0.000167076 9 1 -0.000236701 0.000140734 0.000167093 10 1 0.000471451 -0.000189749 -0.000205845 11 1 0.000227181 -0.000067672 -0.000020941 12 1 -0.000471441 -0.000189734 -0.000205838 13 1 -0.000000221 0.000029371 0.000030501 14 1 -0.000006138 0.000060894 0.000010459 15 1 0.000006156 0.000060867 0.000010444 16 1 0.000000210 0.000029370 0.000030465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674831 RMS 0.000619657 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 = 0.000000193 at pt 37 Maximum DWI gradient std dev = 0.048029324 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 8.71868 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.808340 1.120200 0.197040 2 6 0 -1.400243 0.049009 -0.447960 3 6 0 -0.791911 -1.162432 0.217499 4 6 0 0.791916 -1.162434 0.217489 5 6 0 1.400243 0.049016 -0.447958 6 6 0 1.808336 1.120204 0.197050 7 1 0 -2.209092 1.973173 -0.316651 8 1 0 -1.460587 0.020536 -1.522140 9 1 0 1.460584 0.020554 -1.522139 10 1 0 1.748496 1.194240 1.267788 11 1 0 2.209083 1.973183 -0.316635 12 1 0 -1.748498 1.194245 1.267778 13 1 0 -1.144027 -2.060780 -0.276135 14 1 0 -1.131221 -1.207926 1.245084 15 1 0 1.131238 -1.207946 1.245069 16 1 0 1.144024 -2.060774 -0.276165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315302 0.000000 3 C 2.498791 1.510129 0.000000 4 C 3.460082 2.591520 1.583827 0.000000 5 C 3.443612 2.800486 2.591520 1.510130 0.000000 6 C 3.616676 3.443614 3.460076 2.498792 1.315302 7 H 1.073332 2.091384 3.482203 4.373029 4.092300 8 H 2.070211 1.076250 2.207461 3.082125 3.055981 9 H 3.853656 3.055978 3.082130 2.207460 1.076250 10 H 3.715248 3.764293 3.620866 2.751741 2.092033 11 H 4.138977 4.092301 4.373024 3.482203 2.091384 12 H 1.074962 2.092033 2.751739 3.620876 3.764288 13 H 3.283876 2.132224 1.083831 2.190563 3.309693 14 H 2.641412 2.125712 1.083112 2.180934 3.294632 15 H 3.893553 3.294644 2.180934 1.083112 2.125714 16 H 4.365659 3.309682 2.190563 1.083831 2.132223 6 7 8 9 10 6 C 0.000000 7 H 4.138982 0.000000 8 H 3.853666 2.413763 0.000000 9 H 2.070210 4.328100 2.921171 0.000000 10 H 1.074962 4.333553 4.411291 3.040415 0.000000 11 H 1.073332 4.418175 4.328111 2.413763 1.824634 12 H 3.715240 1.824634 3.040415 4.411280 3.496993 13 H 4.365662 4.172383 2.446347 3.559279 4.620123 14 H 3.893528 3.704081 3.045509 3.985490 3.750157 15 H 2.641418 4.869938 3.985495 3.045508 2.480326 16 H 3.283879 5.245737 3.559256 2.446342 3.652984 11 12 13 14 15 11 H 0.000000 12 H 4.333538 0.000000 13 H 5.245745 3.652977 0.000000 14 H 4.869912 2.480317 1.744027 0.000000 15 H 3.704085 3.750189 2.866743 2.262459 0.000000 16 H 4.172385 4.620129 2.288050 2.866755 1.744027 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9017364 2.7414476 2.0137345 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 221.9508302062 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000086 0.000021 Rot= 1.000000 -0.000102 0.000000 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=4723311. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.680334143 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= 4.10D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-06 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.54D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 -0.002451895 -0.000953590 -0.000129224 2 6 0.000092127 0.000581126 -0.000034123 3 6 0.000038035 0.000400782 0.000187736 4 6 -0.000038011 0.000400717 0.000187568 5 6 -0.000092161 0.000581202 -0.000034117 6 6 0.002451902 -0.000953624 -0.000129085 7 1 -0.000211099 -0.000064382 -0.000020535 8 1 0.000207204 0.000135674 0.000174257 9 1 -0.000207217 0.000135697 0.000174280 10 1 0.000425575 -0.000181723 -0.000212707 11 1 0.000211094 -0.000064374 -0.000020514 12 1 -0.000425564 -0.000181705 -0.000212695 13 1 0.000000406 0.000028566 0.000025403 14 1 -0.000005815 0.000053548 0.000009208 15 1 0.000005835 0.000053517 0.000009189 16 1 -0.000000418 0.000028567 0.000025362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002451902 RMS 0.000573265 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 = 0.051662477 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 9.00940 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832498 1.113330 0.196035 2 6 0 -1.398497 0.052189 -0.448708 3 6 0 -0.791541 -1.158524 0.219243 4 6 0 0.791547 -1.158526 0.219231 5 6 0 1.398496 0.052197 -0.448706 6 6 0 1.832494 1.113333 0.196047 7 1 0 -2.232913 1.965503 -0.319245 8 1 0 -1.437112 0.031275 -1.524057 9 1 0 1.437107 0.031296 -1.524056 10 1 0 1.796006 1.179274 1.268344 11 1 0 2.232903 1.965513 -0.319227 12 1 0 -1.796007 1.179281 1.268332 13 1 0 -1.144086 -2.057293 -0.273548 14 1 0 -1.131865 -1.202110 1.246567 15 1 0 1.131885 -1.202135 1.246550 16 1 0 1.144082 -2.057287 -0.273582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315321 0.000000 3 C 2.499089 1.510093 0.000000 4 C 3.470948 2.590032 1.583088 0.000000 5 C 3.461360 2.796993 2.590032 1.510093 0.000000 6 C 3.664992 3.461363 3.470941 2.499091 1.315321 7 H 1.073334 2.091358 3.482394 4.381424 4.106657 8 H 2.070239 1.076245 2.207142 3.069462 3.032736 9 H 3.849653 3.032732 3.069468 2.207142 1.076245 10 H 3.784209 3.797821 3.641609 2.752251 2.092028 11 H 4.185594 4.106658 4.381418 3.482394 2.091358 12 H 1.074943 2.092027 2.752249 3.641620 3.797814 13 H 3.278303 2.131976 1.083936 2.190271 3.308377 14 H 2.637379 2.125634 1.083105 2.181016 3.293928 15 H 3.905447 3.293943 2.181016 1.083105 2.125635 16 H 4.374172 3.308363 2.190272 1.083936 2.131976 6 7 8 9 10 6 C 0.000000 7 H 4.185601 0.000000 8 H 3.849666 2.413733 0.000000 9 H 2.070239 4.319928 2.874219 0.000000 10 H 1.074943 4.401226 4.423625 3.040421 0.000000 11 H 1.073334 4.465817 4.319943 2.413732 1.824674 12 H 3.784199 1.824674 3.040421 4.423611 3.592014 13 H 4.374176 4.167796 2.451888 3.548033 4.636480 14 H 3.905418 3.701061 3.048077 3.974577 3.774108 15 H 2.637385 4.879294 3.974582 3.048076 2.472375 16 H 3.278307 5.252525 3.548005 2.451882 3.643881 11 12 13 14 15 11 H 0.000000 12 H 4.401207 0.000000 13 H 5.252535 3.643873 0.000000 14 H 4.879264 2.472364 1.744201 0.000000 15 H 3.701066 3.774144 2.867409 2.263749 0.000000 16 H 4.167798 4.636486 2.288168 2.867423 1.744201 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9361773 2.7056946 2.0006499 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 221.7496470103 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000102 0.000005 Rot= 1.000000 -0.000110 0.000000 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=4723223. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.680712404 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= 4.11D-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= 1.02D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-06 6.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.25D-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 -0.002239734 -0.000912187 -0.000144630 2 6 0.000037625 0.000564843 0.000006105 3 6 0.000033630 0.000377606 0.000167541 4 6 -0.000033602 0.000377533 0.000167345 5 6 -0.000037667 0.000564939 0.000006113 6 6 0.002239744 -0.000912229 -0.000144470 7 1 -0.000196780 -0.000061686 -0.000020249 8 1 0.000175804 0.000128489 0.000174938 9 1 -0.000175819 0.000128516 0.000174969 10 1 0.000379268 -0.000171617 -0.000212718 11 1 0.000196776 -0.000061676 -0.000020225 12 1 -0.000379255 -0.000171595 -0.000212700 13 1 0.000001082 0.000027668 0.000020942 14 1 -0.000005133 0.000046881 0.000008084 15 1 0.000005158 0.000046845 0.000008061 16 1 -0.000001096 0.000027669 0.000020893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239744 RMS 0.000528548 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 = 0.054697746 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 9.30012 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856728 1.106261 0.194849 2 6 0 -1.397161 0.055481 -0.449188 3 6 0 -0.791184 -1.154492 0.220928 4 6 0 0.791190 -1.154495 0.220914 5 6 0 1.397159 0.055490 -0.449186 6 6 0 1.856724 1.106265 0.194862 7 1 0 -2.257257 1.957507 -0.321878 8 1 0 -1.414889 0.042261 -1.525189 9 1 0 1.414883 0.042286 -1.525188 10 1 0 1.842858 1.163966 1.268139 11 1 0 2.257246 1.957519 -0.321856 12 1 0 -1.842857 1.163977 1.268125 13 1 0 -1.144058 -2.053614 -0.271216 14 1 0 -1.132478 -1.196521 1.247989 15 1 0 1.132502 -1.196550 1.247968 16 1 0 1.144051 -2.053607 -0.271258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315342 0.000000 3 C 2.499414 1.510065 0.000000 4 C 3.481834 2.588814 1.582374 0.000000 5 C 3.479466 2.794320 2.588814 1.510065 0.000000 6 C 3.713452 3.479470 3.481827 2.499415 1.315342 7 H 1.073336 2.091334 3.482606 4.390013 4.121727 8 H 2.070229 1.076229 2.206842 3.057431 3.010909 9 H 3.846298 3.010903 3.057438 2.206841 1.076229 10 H 3.852560 3.830884 3.661977 2.752808 2.092026 11 H 4.232778 4.121730 4.390006 3.482607 2.091333 12 H 1.074916 2.092025 2.752805 3.661990 3.830875 13 H 3.272602 2.131670 1.084041 2.189929 3.307231 14 H 2.633713 2.125552 1.083099 2.181089 3.293478 15 H 3.917588 3.293495 2.181089 1.083099 2.125554 16 H 4.382545 3.307215 2.189929 1.084041 2.131669 6 7 8 9 10 6 C 0.000000 7 H 4.232786 0.000000 8 H 3.846314 2.413650 0.000000 9 H 2.070229 4.312846 2.829772 0.000000 10 H 1.074916 4.468647 4.435518 3.040395 0.000000 11 H 1.073336 4.514504 4.312864 2.413649 1.824699 12 H 3.852548 1.824699 3.040396 4.435499 3.685715 13 H 4.382550 4.163036 2.457334 3.537430 4.652322 14 H 3.917553 3.698310 3.050386 3.964114 3.798017 15 H 2.633720 4.889065 3.964121 3.050384 2.465167 16 H 3.272607 5.259325 3.537398 2.457327 3.634673 11 12 13 14 15 11 H 0.000000 12 H 4.468624 0.000000 13 H 5.259336 3.634664 0.000000 14 H 4.889030 2.465155 1.744341 0.000000 15 H 3.698317 3.798059 2.867961 2.264980 0.000000 16 H 4.163039 4.652329 2.288109 2.867977 1.744341 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9727185 2.6699546 1.9872020 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 221.5462538313 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000120 -0.000008 Rot= 1.000000 -0.000116 0.000000 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=4723223. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.681057841 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= 4.11D-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= 1.02D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-06 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-08 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.50D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.21D-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 -0.002034645 -0.000867065 -0.000155822 2 6 -0.000021102 0.000542870 0.000040513 3 6 0.000028896 0.000356202 0.000147774 4 6 -0.000028864 0.000356116 0.000147539 5 6 0.000021050 0.000542992 0.000040524 6 6 0.002034659 -0.000867120 -0.000155634 7 1 -0.000183137 -0.000059347 -0.000020014 8 1 0.000144652 0.000119869 0.000170358 9 1 -0.000144669 0.000119903 0.000170398 10 1 0.000333744 -0.000160099 -0.000207046 11 1 0.000183132 -0.000059335 -0.000019985 12 1 -0.000333729 -0.000160071 -0.000207020 13 1 0.000001724 0.000026625 0.000017157 14 1 -0.000004233 0.000040938 0.000007092 15 1 0.000004262 0.000040896 0.000007065 16 1 -0.000001741 0.000026627 0.000017099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034659 RMS 0.000485054 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 = 0.000000176 at pt 37 Maximum DWI gradient std dev = 0.057159952 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 9.59083 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881048 1.098997 0.193506 2 6 0 -1.396338 0.058858 -0.449421 3 6 0 -0.790844 -1.150308 0.222545 4 6 0 0.790850 -1.150313 0.222528 5 6 0 1.396335 0.058869 -0.449419 6 6 0 1.881045 1.099000 0.193521 7 1 0 -2.282232 1.949143 -0.324526 8 1 0 -1.394175 0.053397 -1.525607 9 1 0 1.394166 0.053426 -1.525606 10 1 0 1.888887 1.148390 1.267243 11 1 0 2.282221 1.949156 -0.324500 12 1 0 -1.888884 1.148404 1.267227 13 1 0 -1.143929 -2.049745 -0.269104 14 1 0 -1.133038 -1.191110 1.249352 15 1 0 1.133065 -1.191145 1.249327 16 1 0 1.143920 -2.049737 -0.269154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315366 0.000000 3 C 2.499752 1.510048 0.000000 4 C 3.492747 2.587934 1.581695 0.000000 5 C 3.498065 2.792673 2.587933 1.510048 0.000000 6 C 3.762093 3.498071 3.492738 2.499754 1.315366 7 H 1.073338 2.091312 3.482833 4.398833 4.137704 8 H 2.070187 1.076203 2.206570 3.046183 2.990846 9 H 3.843903 2.990838 3.046190 2.206570 1.076203 10 H 3.920174 3.863511 3.681897 2.753388 2.092030 11 H 4.280643 4.137707 4.398825 3.482834 2.091311 12 H 1.074885 2.092030 2.753385 3.681911 3.863499 13 H 3.266792 2.131298 1.084147 2.189532 3.306313 14 H 2.630384 2.125459 1.083095 2.181141 3.293326 15 H 3.929935 3.293347 2.181141 1.083095 2.125461 16 H 4.390788 3.306294 2.189533 1.084147 2.131297 6 7 8 9 10 6 C 0.000000 7 H 4.280653 0.000000 8 H 3.843924 2.413523 0.000000 9 H 2.070187 4.307231 2.788341 0.000000 10 H 1.074885 4.535766 4.447193 3.040345 0.000000 11 H 1.073338 4.564453 4.307255 2.413522 1.824714 12 H 3.920159 1.824714 3.040345 4.447168 3.777771 13 H 4.390795 4.158114 2.462647 3.527613 4.667591 14 H 3.929894 3.695799 3.052440 3.954240 3.821728 15 H 2.630392 4.899253 3.954250 3.052439 2.458661 16 H 3.266797 5.266178 3.527574 2.462639 3.625398 11 12 13 14 15 11 H 0.000000 12 H 4.535737 0.000000 13 H 5.266192 3.625386 0.000000 14 H 4.899211 2.458647 1.744443 0.000000 15 H 3.695806 3.821778 2.868367 2.266103 0.000000 16 H 4.158117 4.667598 2.287849 2.868386 1.744443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0114379 2.6341178 1.9733470 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 221.3383827500 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000140 -0.000019 Rot= 1.000000 -0.000120 0.000000 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=4723047. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.681371267 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= 4.11D-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= 1.02D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-06 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-08 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-10 3.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-15 1.25D-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 -0.001834622 -0.000818767 -0.000162931 2 6 -0.000077393 0.000516737 0.000068351 3 6 0.000024060 0.000335390 0.000129226 4 6 -0.000024020 0.000335286 0.000128938 5 6 0.000077330 0.000516894 0.000068366 6 6 0.001834639 -0.000818839 -0.000162705 7 1 -0.000169396 -0.000057161 -0.000019716 8 1 0.000115489 0.000110486 0.000162075 9 1 -0.000115509 0.000110529 0.000162129 10 1 0.000290111 -0.000147808 -0.000197242 11 1 0.000169391 -0.000057145 -0.000019681 12 1 -0.000290093 -0.000147773 -0.000197204 13 1 0.000002271 0.000025410 0.000014024 14 1 -0.000003248 0.000035700 0.000006225 15 1 0.000003283 0.000035648 0.000006191 16 1 -0.000002291 0.000025413 0.000013953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834639 RMS 0.000442602 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 = 0.059315356 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 9.88155 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905454 1.091537 0.192030 2 6 0 -1.396081 0.062301 -0.449435 3 6 0 -0.790524 -1.145955 0.224094 4 6 0 0.790531 -1.145961 0.224073 5 6 0 1.396077 0.062314 -0.449432 6 6 0 1.905450 1.091539 0.192049 7 1 0 -2.307870 1.940387 -0.327174 8 1 0 -1.375096 0.064616 -1.525397 9 1 0 1.375082 0.064652 -1.525395 10 1 0 1.933986 1.132589 1.265739 11 1 0 2.307857 1.940402 -0.327142 12 1 0 -1.933978 1.132608 1.265720 13 1 0 -1.143696 -2.045695 -0.267169 14 1 0 -1.133526 -1.185829 1.250665 15 1 0 1.133560 -1.185874 1.250633 16 1 0 1.143684 -2.045686 -0.267232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315395 0.000000 3 C 2.500093 1.510041 0.000000 4 C 3.503677 2.587427 1.581055 0.000000 5 C 3.517226 2.792158 2.587426 1.510041 0.000000 6 C 3.810904 3.517235 3.503667 2.500095 1.315395 7 H 1.073340 2.091295 3.483065 4.407891 4.154676 8 H 2.070121 1.076170 2.206337 3.035800 2.972727 9 H 3.842649 2.972716 3.035808 2.206336 1.076170 10 H 3.986958 3.895726 3.701316 2.753970 2.092044 11 H 4.329215 4.154681 4.407882 3.483066 2.091294 12 H 1.074853 2.092043 2.753965 3.701332 3.895709 13 H 3.260884 2.130861 1.084252 2.189081 3.305658 14 H 2.627351 2.125348 1.083093 2.181164 3.293491 15 H 3.942442 3.293517 2.181164 1.083093 2.125350 16 H 4.398901 3.305634 2.189081 1.084252 2.130860 6 7 8 9 10 6 C 0.000000 7 H 4.329227 0.000000 8 H 3.842678 2.413364 0.000000 9 H 2.070121 4.303283 2.750177 0.000000 10 H 1.074853 4.602527 4.458814 3.040278 0.000000 11 H 1.073340 4.615727 4.303316 2.413362 1.824722 12 H 3.986937 1.824722 3.040278 4.458781 3.867964 13 H 4.398911 4.153042 2.467813 3.518656 4.682246 14 H 3.942391 3.693492 3.054258 3.945038 3.845116 15 H 2.627361 4.909830 3.945051 3.054256 2.452790 16 H 3.260891 5.273102 3.518609 2.467802 3.616076 11 12 13 14 15 11 H 0.000000 12 H 4.602489 0.000000 13 H 5.273119 3.616063 0.000000 14 H 4.909777 2.452774 1.744504 0.000000 15 H 3.693501 3.845176 2.868608 2.267087 0.000000 16 H 4.153045 4.682254 2.287380 2.868633 1.744504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0523772 2.5981685 1.9590890 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 221.1249081821 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000159 -0.000028 Rot= 1.000000 -0.000122 0.000000 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=4723047. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.681653643 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.10D-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= 1.02D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-06 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-08 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-15 1.25D-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 -0.001638939 -0.000768036 -0.000166355 2 6 -0.000126282 0.000488052 0.000089585 3 6 0.000019346 0.000314184 0.000112393 4 6 -0.000019296 0.000314055 0.000112031 5 6 0.000126204 0.000488256 0.000089606 6 6 0.001638959 -0.000768132 -0.000166076 7 1 -0.000155121 -0.000054946 -0.000019260 8 1 0.000089471 0.000100915 0.000151744 9 1 -0.000089495 0.000100970 0.000151817 10 1 0.000249201 -0.000135303 -0.000185025 11 1 0.000155115 -0.000054925 -0.000019217 12 1 -0.000249181 -0.000135257 -0.000184971 13 1 0.000002685 0.000024018 0.000011467 14 1 -0.000002292 0.000031096 0.000005464 15 1 0.000002335 0.000031030 0.000005420 16 1 -0.000002710 0.000024023 0.000011378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638959 RMS 0.000401178 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 = 0.061477004 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 10.17226 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929922 1.083882 0.190442 2 6 0 -1.396399 0.065798 -0.449257 3 6 0 -0.790225 -1.141422 0.225577 4 6 0 0.790233 -1.141430 0.225550 5 6 0 1.396394 0.065814 -0.449254 6 6 0 1.929919 1.083883 0.190465 7 1 0 -2.334136 1.931235 -0.329816 8 1 0 -1.357653 0.075887 -1.524644 9 1 0 1.357633 0.075933 -1.524640 10 1 0 1.978105 1.116583 1.263708 11 1 0 2.334121 1.931252 -0.329776 12 1 0 -1.978092 1.116610 1.263685 13 1 0 -1.143362 -2.041473 -0.265373 14 1 0 -1.133937 -1.180632 1.251937 15 1 0 1.133980 -1.180691 1.251896 16 1 0 1.143344 -2.041462 -0.265453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315430 0.000000 3 C 2.500424 1.510043 0.000000 4 C 3.514610 2.587301 1.580458 0.000000 5 C 3.536955 2.792793 2.587299 1.510043 0.000000 6 C 3.859841 3.536967 3.514598 2.500427 1.315430 7 H 1.073342 2.091284 3.483295 4.417169 4.172639 8 H 2.070040 1.076132 2.206148 3.026294 2.956575 9 H 3.842588 2.956560 3.026303 2.206147 1.076132 10 H 4.052856 3.927554 3.720209 2.754530 2.092067 11 H 4.378438 4.172646 4.417157 3.483296 2.091284 12 H 1.074822 2.092067 2.754524 3.720228 3.927530 13 H 3.254887 2.130360 1.084357 2.188577 3.305273 14 H 2.624574 2.125214 1.083092 2.181155 3.293972 15 H 3.955056 3.294006 2.181155 1.083093 2.125217 16 H 4.406879 3.305242 2.188578 1.084357 2.130359 6 7 8 9 10 6 C 0.000000 7 H 4.378454 0.000000 8 H 3.842627 2.413182 0.000000 9 H 2.070039 4.301036 2.715286 0.000000 10 H 1.074822 4.668875 4.470485 3.040202 0.000000 11 H 1.073342 4.668257 4.301079 2.413180 1.824726 12 H 4.052829 1.824726 3.040202 4.470439 3.956197 13 H 4.406892 4.147832 2.472832 3.510576 4.696271 14 H 3.954993 3.691359 3.055862 3.936529 3.868093 15 H 2.624585 4.920744 3.936546 3.055860 2.447479 16 H 3.254896 5.280088 3.510515 2.472820 3.606718 11 12 13 14 15 11 H 0.000000 12 H 4.668827 0.000000 13 H 5.280112 3.606700 0.000000 14 H 4.920677 2.447460 1.744524 0.000000 15 H 3.691370 3.868168 2.868682 2.267917 0.000000 16 H 4.147836 4.696281 2.286706 2.868713 1.744524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0955498 2.5621656 1.9444700 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 220.9057308359 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000178 -0.000034 Rot= 1.000000 -0.000124 0.000000 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=4722983. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.681906057 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698916. 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= 4.10D-02 3.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-06 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-08 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 -0.001447700 -0.000715715 -0.000166655 2 6 -0.000164895 0.000458284 0.000104780 3 6 0.000014941 0.000291888 0.000097479 4 6 -0.000014876 0.000291721 0.000097010 5 6 0.000164797 0.000458557 0.000104809 6 6 0.001447722 -0.000715846 -0.000166301 7 1 -0.000140179 -0.000052541 -0.000018605 8 1 0.000067124 0.000091581 0.000140848 9 1 -0.000067152 0.000091655 0.000140949 10 1 0.000211473 -0.000123009 -0.000172007 11 1 0.000140173 -0.000052512 -0.000018550 12 1 -0.000211450 -0.000122948 -0.000171928 13 1 0.000002951 0.000022459 0.000009387 14 1 -0.000001442 0.000027022 0.000004785 15 1 0.000001497 0.000026937 0.000004727 16 1 -0.000002983 0.000022466 0.000009271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447722 RMS 0.000360863 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 = 0.000000178 at pt 47 Maximum DWI gradient std dev = 0.064047885 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 10.46298 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954420 1.076032 0.188755 2 6 0 -1.397263 0.069345 -0.448913 3 6 0 -0.789948 -1.136707 0.227005 4 6 0 0.789957 -1.136718 0.226968 5 6 0 1.397255 0.069364 -0.448910 6 6 0 1.954419 1.076031 0.188784 7 1 0 -2.360950 1.921695 -0.332453 8 1 0 -1.341752 0.087209 -1.523423 9 1 0 1.341723 0.087270 -1.523418 10 1 0 2.021252 1.100368 1.261221 11 1 0 2.360932 1.921716 -0.332401 12 1 0 -2.021232 1.100406 1.261192 13 1 0 -1.142931 -2.037088 -0.263681 14 1 0 -1.134270 -1.175482 1.253178 15 1 0 1.134326 -1.175561 1.253124 16 1 0 1.142906 -2.037074 -0.263789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315471 0.000000 3 C 2.500734 1.510052 0.000000 4 C 3.525526 2.587535 1.579905 0.000000 5 C 3.557207 2.794518 2.587533 1.510052 0.000000 6 C 3.908839 3.557225 3.525510 2.500738 1.315471 7 H 1.073345 2.091281 3.483513 4.426630 4.191514 8 H 2.069949 1.076092 2.206005 3.017624 2.942288 9 H 3.843663 2.942266 3.017635 2.206003 1.076092 10 H 4.117857 3.959017 3.738576 2.755054 2.092101 11 H 4.428211 4.191525 4.426616 3.483515 2.091280 12 H 1.074793 2.092100 2.755046 3.738600 3.958983 13 H 3.248804 2.129802 1.084461 2.188027 3.305147 14 H 2.622014 2.125058 1.083094 2.181114 3.294748 15 H 3.967733 3.294793 2.181114 1.083094 2.125062 16 H 4.414709 3.305107 2.188028 1.084461 2.129800 6 7 8 9 10 6 C 0.000000 7 H 4.428232 0.000000 8 H 3.843718 2.412989 0.000000 9 H 2.069947 4.300383 2.683475 0.000000 10 H 1.074793 4.734772 4.482246 3.040122 0.000000 11 H 1.073345 4.721882 4.300444 2.412985 1.824727 12 H 4.117821 1.824727 3.040122 4.482183 4.042484 13 H 4.414727 4.142495 2.477724 3.503333 4.709672 14 H 3.967650 3.689373 3.057279 3.928686 3.890614 15 H 2.622029 4.931936 3.928710 3.057277 2.442653 16 H 3.248815 5.287114 3.503253 2.477707 3.597317 11 12 13 14 15 11 H 0.000000 12 H 4.734707 0.000000 13 H 5.287146 3.597294 0.000000 14 H 4.931849 2.442628 1.744507 0.000000 15 H 3.689387 3.890711 2.868593 2.268596 0.000000 16 H 4.142501 4.709684 2.285838 2.868634 1.744506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1409534 2.5262168 1.9295564 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 220.6815313457 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000195 -0.000039 Rot= 1.000000 -0.000126 0.000000 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=4723039. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.682129671 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698992. 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= 4.09D-02 3.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-06 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-08 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.19D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001261438 -0.000662598 -0.000164438 2 6 -0.000192408 0.000428571 0.000114865 3 6 0.000010967 0.000268136 0.000084447 4 6 -0.000010879 0.000267910 0.000083814 5 6 0.000192282 0.000428950 0.000114906 6 6 0.001261462 -0.000662784 -0.000163970 7 1 -0.000124672 -0.000049823 -0.000017757 8 1 0.000048418 0.000082739 0.000130487 9 1 -0.000048452 0.000082839 0.000130635 10 1 0.000177012 -0.000111191 -0.000159443 11 1 0.000124666 -0.000049780 -0.000017684 12 1 -0.000176985 -0.000111107 -0.000159325 13 1 0.000003073 0.000020751 0.000007683 14 1 -0.000000735 0.000023370 0.000004168 15 1 0.000000809 0.000023254 0.000004087 16 1 -0.000003117 0.000020763 0.000007527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261462 RMS 0.000321790 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 = 0.000000164 at pt 47 Maximum DWI gradient std dev = 0.067505858 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 10.75370 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.978916 1.067985 0.186975 2 6 0 -1.398619 0.072943 -0.448423 3 6 0 -0.789691 -1.131815 0.228388 4 6 0 0.789702 -1.131831 0.228337 5 6 0 1.398608 0.072969 -0.448419 6 6 0 1.978916 1.067982 0.187015 7 1 0 -2.388207 1.911785 -0.335094 8 1 0 -1.327236 0.098603 -1.521796 9 1 0 1.327193 0.098688 -1.521788 10 1 0 2.063478 1.083920 1.258332 11 1 0 2.388185 1.911812 -0.335024 12 1 0 -2.063445 1.083977 1.258294 13 1 0 -1.142415 -2.032548 -0.262068 14 1 0 -1.134531 -1.170350 1.254400 15 1 0 1.134606 -1.170460 1.254324 16 1 0 1.142378 -2.032529 -0.262218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315517 0.000000 3 C 2.501018 1.510068 0.000000 4 C 3.536404 2.588095 1.579394 0.000000 5 C 3.577911 2.797227 2.588093 1.510069 0.000000 6 C 3.957832 3.577937 3.536383 2.501023 1.315517 7 H 1.073347 2.091284 3.483714 4.436233 4.211182 8 H 2.069853 1.076050 2.205907 3.009711 2.929679 9 H 3.845746 2.929646 3.009726 2.205904 1.076050 10 H 4.181986 3.990138 3.756439 2.755530 2.092145 11 H 4.478403 4.211198 4.436214 3.483717 2.091283 12 H 1.074767 2.092144 2.755519 3.756470 3.990089 13 H 3.242635 2.129192 1.084565 2.187434 3.305257 14 H 2.619642 2.124883 1.083098 2.181046 3.295789 15 H 3.980439 3.295851 2.181046 1.083098 2.124887 16 H 4.422380 3.305201 2.187435 1.084565 2.129189 6 7 8 9 10 6 C 0.000000 7 H 4.478433 0.000000 8 H 3.845825 2.412789 0.000000 9 H 2.069851 4.301135 2.654429 0.000000 10 H 1.074768 4.800194 4.494096 3.040044 0.000000 11 H 1.073347 4.776392 4.301222 2.412785 1.824726 12 H 4.181934 1.824726 3.040044 4.494004 4.126922 13 H 4.422406 4.137039 2.482514 3.496860 4.722471 14 H 3.980326 3.687513 3.058536 3.921449 3.912672 15 H 2.619663 4.943349 3.921483 3.058534 2.438247 16 H 3.242650 5.294144 3.496749 2.482491 3.587861 11 12 13 14 15 11 H 0.000000 12 H 4.800102 0.000000 13 H 5.294189 3.587830 0.000000 14 H 4.943229 2.438214 1.744455 0.000000 15 H 3.687532 3.912804 2.868356 2.269137 0.000000 16 H 4.137048 4.722485 2.284794 2.868414 1.744455 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1885819 2.4904504 1.9144239 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 220.4534531157 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000211 -0.000043 Rot= 1.000000 -0.000129 0.000000 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=4722958. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.682325668 A.U. after 10 cycles NFock= 10 Conv=0.22D-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=4698896. 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= 4.08D-02 3.74D-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= 1.01D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-06 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-08 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.11D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001080789 -0.000609285 -0.000160251 2 6 -0.000209583 0.000399601 0.000120865 3 6 0.000007480 0.000242863 0.000073101 4 6 -0.000007356 0.000242542 0.000072207 5 6 0.000209413 0.000400150 0.000120924 6 6 0.001080812 -0.000609562 -0.000159602 7 1 -0.000108830 -0.000046720 -0.000016759 8 1 0.000032952 0.000074474 0.000121288 9 1 -0.000032994 0.000074617 0.000121514 10 1 0.000145618 -0.000099957 -0.000148103 11 1 0.000108823 -0.000046655 -0.000016659 12 1 -0.000145588 -0.000099836 -0.000147915 13 1 0.000003068 0.000018915 0.000006270 14 1 -0.000000174 0.000020043 0.000003594 15 1 0.000000277 0.000019878 0.000003477 16 1 -0.000003130 0.000018933 0.000006050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080812 RMS 0.000284117 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 = 0.000000158 at pt 13 Maximum DWI gradient std dev = 0.072400976 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 11.04442 # 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 -2.003376 1.059741 0.185106 2 6 0 -1.400405 0.076597 -0.447803 3 6 0 -0.789454 -1.126752 0.229739 4 6 0 0.789468 -1.126776 0.229664 5 6 0 1.400387 0.076635 -0.447796 6 6 0 2.003379 1.059734 0.185162 7 1 0 -2.415800 1.901527 -0.337753 8 1 0 -1.313925 0.110102 -1.519806 9 1 0 1.313858 0.110228 -1.519793 10 1 0 2.104856 1.067205 1.255081 11 1 0 2.415770 1.901564 -0.337652 12 1 0 -2.104802 1.067293 1.255028 13 1 0 -1.141825 -2.027859 -0.260508 14 1 0 -1.134724 -1.165212 1.255615 15 1 0 1.134834 -1.165376 1.255503 16 1 0 1.141768 -2.027832 -0.260730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315569 0.000000 3 C 2.501270 1.510090 0.000000 4 C 3.547228 2.588941 1.578922 0.000000 5 C 3.598981 2.800792 2.588937 1.510090 0.000000 6 C 4.006755 3.599021 3.547199 2.501277 1.315569 7 H 1.073349 2.091294 3.483895 4.445934 4.231504 8 H 2.069754 1.076008 2.205853 3.002462 2.918529 9 H 3.848675 2.918479 3.002483 2.205848 1.076008 10 H 4.245288 4.020942 3.773831 2.755953 2.092199 11 H 4.528885 4.231529 4.445907 3.483899 2.091292 12 H 1.074745 2.092197 2.755938 3.773873 4.020867 13 H 3.236374 2.128539 1.084668 2.186805 3.305573 14 H 2.617435 2.124690 1.083103 2.180956 3.297057 15 H 3.993152 3.297148 2.180955 1.083103 2.124697 16 H 4.429877 3.305490 2.186807 1.084667 2.128535 6 7 8 9 10 6 C 0.000000 7 H 4.528929 0.000000 8 H 3.848795 2.412589 0.000000 9 H 2.069752 4.303060 2.627783 0.000000 10 H 1.074746 4.865135 4.506008 3.039968 0.000000 11 H 1.073349 4.831570 4.303191 2.412582 1.824724 12 H 4.245212 1.824724 3.039968 4.505868 4.209658 13 H 4.429917 4.131472 2.487233 3.491074 4.734699 14 H 3.992987 3.685766 3.059657 3.914741 3.934281 15 H 2.617464 4.954933 3.914793 3.059654 2.434207 16 H 3.236396 5.301141 3.490912 2.487199 3.578334 11 12 13 14 15 11 H 0.000000 12 H 4.864999 0.000000 13 H 5.301208 3.578288 0.000000 14 H 4.954758 2.434160 1.744374 0.000000 15 H 3.685792 3.934471 2.867986 2.269558 0.000000 16 H 4.131484 4.734717 2.283594 2.868071 1.744373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2384351 2.4549928 1.8991467 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 220.2227981817 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000225 -0.000047 Rot= 1.000000 -0.000131 0.000000 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.682495205 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=4698896. 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= 4.07D-02 3.73D-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= 1.01D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-06 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-08 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 2.09D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -0.000906292 -0.000556117 -0.000154541 2 6 -0.000218064 0.000371619 0.000123697 3 6 0.000004481 0.000216221 0.000063196 4 6 -0.000004295 0.000215735 0.000061854 5 6 0.000217827 0.000372467 0.000123786 6 6 0.000906308 -0.000556558 -0.000153582 7 1 -0.000092913 -0.000043220 -0.000015665 8 1 0.000020155 0.000066746 0.000113446 9 1 -0.000020208 0.000066965 0.000113819 10 1 0.000116937 -0.000089296 -0.000138300 11 1 0.000092907 -0.000043114 -0.000015518 12 1 -0.000116904 -0.000089110 -0.000137980 13 1 0.000002953 0.000016970 0.000005092 14 1 0.000000263 0.000016971 0.000003056 15 1 -0.000000111 0.000016724 0.000002878 16 1 -0.000003046 0.000016998 0.000004761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906308 RMS 0.000248016 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 = 0.000000150 at pt 13 Maximum DWI gradient std dev = 0.079396136 at pt 95 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 11.33515 # 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 -2.027774 1.051298 0.183144 2 6 0 -1.402558 0.080312 -0.447063 3 6 0 -0.789232 -1.121525 0.231075 4 6 0 0.789254 -1.121565 0.230956 5 6 0 1.402528 0.080372 -0.447053 6 6 0 2.027781 1.051284 0.183229 7 1 0 -2.443630 1.890941 -0.340446 8 1 0 -1.301647 0.121739 -1.517483 9 1 0 1.301536 0.121940 -1.517461 10 1 0 2.145470 1.050185 1.251493 11 1 0 2.443587 1.890996 -0.340289 12 1 0 -2.145378 1.050330 1.251416 13 1 0 -1.141175 -2.023029 -0.258977 14 1 0 -1.134853 -1.160047 1.256837 15 1 0 1.135027 -1.160310 1.256658 16 1 0 1.141081 -2.022987 -0.259330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315624 0.000000 3 C 2.501488 1.510117 0.000000 4 C 3.557986 2.590031 1.578486 0.000000 5 C 3.620334 2.805087 2.590025 1.510117 0.000000 6 C 4.055555 3.620398 3.557942 2.501500 1.315624 7 H 1.073351 2.091309 3.484052 4.455696 4.252347 8 H 2.069655 1.075965 2.205840 2.995782 2.908624 9 H 3.852281 2.908542 2.995813 2.205833 1.075965 10 H 4.307822 4.051450 3.790785 2.756323 2.092261 11 H 4.579534 4.252388 4.455655 3.484058 2.091306 12 H 1.074727 2.092258 2.756299 3.790849 4.051328 13 H 3.230018 2.127849 1.084769 2.186144 3.306069 14 H 2.615373 2.124484 1.083109 2.180849 3.298513 15 H 4.005864 3.298658 2.180848 1.083109 2.124495 16 H 4.437190 3.305936 2.186147 1.084769 2.127842 6 7 8 9 10 6 C 0.000000 7 H 4.579604 0.000000 8 H 3.852475 2.412389 0.000000 9 H 2.069652 4.305926 2.603183 0.000000 10 H 1.074728 4.929602 4.517948 3.039896 0.000000 11 H 1.073351 4.887216 4.306139 2.412379 1.824722 12 H 4.307700 1.824721 3.039896 4.517722 4.290848 13 H 4.437254 4.125795 2.491910 3.485902 4.746388 14 H 4.005605 3.684120 3.060662 3.908480 3.955461 15 H 2.615417 4.966654 3.908566 3.060658 2.430496 16 H 3.230052 5.308066 3.485644 2.491857 3.568721 11 12 13 14 15 11 H 0.000000 12 H 4.929386 0.000000 13 H 5.308175 3.568647 0.000000 14 H 4.966378 2.430424 1.744267 0.000000 15 H 3.684161 3.955757 2.867495 2.269880 0.000000 16 H 4.125814 4.746414 2.282256 2.867630 1.744267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2905230 2.4199540 1.8837896 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 219.9908046158 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= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000238 -0.000051 Rot= 1.000000 -0.000135 0.000000 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682639389 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=4698832. 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= 4.06D-02 3.73D-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= 1.01D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-06 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-08 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738293 -0.000503179 -0.000147664 2 6 -0.000219741 0.000344523 0.000124072 3 6 0.000001946 0.000188477 0.000054536 4 6 -0.000001645 0.000187683 0.000052362 5 6 0.000219389 0.000345945 0.000124220 6 6 0.000738286 -0.000503940 -0.000146131 7 1 -0.000077149 -0.000039359 -0.000014523 8 1 0.000009457 0.000059436 0.000106848 9 1 -0.000009522 0.000059797 0.000107521 10 1 0.000090573 -0.000079134 -0.000130044 11 1 0.000077150 -0.000039171 -0.000014291 12 1 -0.000090542 -0.000078825 -0.000129449 13 1 0.000002743 0.000014929 0.000004126 14 1 0.000000614 0.000014121 0.000002560 15 1 -0.000000371 0.000013717 0.000002264 16 1 -0.000002894 0.000014978 0.000003591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738293 RMS 0.000213680 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 = 0.000000147 at pt 9 Maximum DWI gradient std dev = 0.089411745 at pt 95 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 11.62588 # 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 -2.052084 1.042657 0.181077 2 6 0 -1.405027 0.084091 -0.446211 3 6 0 -0.789024 -1.116139 0.232418 4 6 0 0.789059 -1.116211 0.232206 5 6 0 1.404972 0.084195 -0.446194 6 6 0 2.052101 1.042628 0.181223 7 1 0 -2.471616 1.880040 -0.343203 8 1 0 -1.290259 0.133529 -1.514850 9 1 0 1.290058 0.133886 -1.514807 10 1 0 2.185405 1.032809 1.247591 11 1 0 2.471544 1.880133 -0.342931 12 1 0 -2.185235 1.033073 1.247465 13 1 0 -1.140483 -2.018064 -0.257426 14 1 0 -1.134908 -1.154818 1.258093 15 1 0 1.135212 -1.155285 1.257776 16 1 0 1.140313 -2.017991 -0.258052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315683 0.000000 3 C 2.501671 1.510148 0.000000 4 C 3.568672 2.591329 1.578083 0.000000 5 C 3.641889 2.809999 2.591319 1.510149 0.000000 6 C 4.104186 3.642005 3.568597 2.501691 1.315683 7 H 1.073353 2.091329 3.484184 4.465492 4.273593 8 H 2.069556 1.075921 2.205868 2.989585 2.899781 9 H 3.856398 2.899631 2.989639 2.205855 1.075922 10 H 4.369653 4.081695 3.807332 2.756642 2.092332 11 H 4.630245 4.273668 4.465420 3.484195 2.091324 12 H 1.074711 2.092326 2.756598 3.807439 4.081474 13 H 3.223556 2.127129 1.084869 2.185455 3.306731 14 H 2.613441 2.124267 1.083116 2.180730 3.300111 15 H 4.018593 3.300369 2.180728 1.083117 2.124287 16 H 4.444300 3.306495 2.185461 1.084868 2.127117 6 7 8 9 10 6 C 0.000000 7 H 4.630367 0.000000 8 H 3.856747 2.412191 0.000000 9 H 2.069551 4.309513 2.580317 0.000000 10 H 1.074713 4.993623 4.529904 3.039828 0.000000 11 H 1.073352 4.943161 4.309894 2.412174 1.824718 12 H 4.369437 1.824717 3.039826 4.529497 4.370640 13 H 4.444417 4.120010 2.496577 3.481297 4.757566 14 H 4.018139 3.682567 3.061566 3.902588 3.976216 15 H 2.613517 4.978508 3.902743 3.061560 2.427090 16 H 3.223617 5.314878 3.480842 2.496484 3.559011 11 12 13 14 15 11 H 0.000000 12 H 4.993242 0.000000 13 H 5.315073 3.558881 0.000000 14 H 4.978022 2.426966 1.744140 0.000000 15 H 3.682637 3.976730 2.866882 2.270120 0.000000 16 H 4.120043 4.757608 2.280797 2.867123 1.744139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3448671 2.3854226 1.8684064 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 219.7585301850 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= 8.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000000 -0.000249 -0.000055 Rot= 1.000000 -0.000139 -0.000001 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682759263 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. 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= 4.05D-02 3.72D-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= 1.01D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-06 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-08 4.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 2.06D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 -0.000576935 -0.000450318 -0.000139990 2 6 -0.000216331 0.000317921 0.000122485 3 6 -0.000000146 0.000159970 0.000047125 4 6 0.000000683 0.000158522 0.000043209 5 6 0.000215769 0.000320591 0.000122759 6 6 0.000576852 -0.000451795 -0.000137257 7 1 -0.000061699 -0.000035217 -0.000013384 8 1 0.000000374 0.000052378 0.000101165 9 1 -0.000000445 0.000053039 0.000102538 10 1 0.000066155 -0.000069395 -0.000123249 11 1 0.000061720 -0.000034843 -0.000012974 12 1 -0.000066154 -0.000068824 -0.000122000 13 1 0.000002439 0.000012799 0.000003406 14 1 0.000000931 0.000011505 0.000002138 15 1 -0.000000505 0.000010773 0.000001588 16 1 -0.000002709 0.000012895 0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576935 RMS 0.000181358 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 = 0.000000135 at pt 17 Maximum DWI gradient std dev = 0.103904629 at pt 142 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 11.91662 # 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 -2.076285 1.033823 0.178877 2 6 0 -1.407774 0.087919 -0.445255 3 6 0 -0.788820 -1.110585 0.233819 4 6 0 0.788890 -1.110736 0.233381 5 6 0 1.407659 0.088132 -0.445220 6 6 0 2.076326 1.033758 0.179168 7 1 0 -2.499702 1.868822 -0.346084 8 1 0 -1.279673 0.145433 -1.511928 9 1 0 1.279252 0.146172 -1.511831 10 1 0 2.224759 1.014995 1.243404 11 1 0 2.499560 1.869011 -0.345535 12 1 0 -2.224397 1.015549 1.243162 13 1 0 -1.139793 -2.012982 -0.255724 14 1 0 -1.134835 -1.149425 1.259452 15 1 0 1.135459 -1.150393 1.258796 16 1 0 1.139436 -2.012833 -0.257017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315745 0.000000 3 C 2.501814 1.510185 0.000000 4 C 3.579292 2.592808 1.577710 0.000000 5 C 3.663563 2.815433 2.592785 1.510185 0.000000 6 C 4.152612 3.663806 3.579142 2.501856 1.315745 7 H 1.073354 2.091353 3.484290 4.475308 4.295131 8 H 2.069457 1.075876 2.205936 2.983792 2.891868 9 H 3.860836 2.891555 2.983900 2.205910 1.075879 10 H 4.430864 4.111732 3.823482 2.756919 2.092411 11 H 4.680909 4.295288 4.475164 3.484312 2.091343 12 H 1.074697 2.092397 2.756828 3.823695 4.111273 13 H 3.216974 2.126387 1.084967 2.184740 3.307582 14 H 2.611618 2.124040 1.083124 2.180604 3.301777 15 H 4.031418 3.302309 2.180599 1.083125 2.124078 16 H 4.451178 3.307094 2.184753 1.084966 2.126362 6 7 8 9 10 6 C 0.000000 7 H 4.681160 0.000000 8 H 3.861562 2.411998 0.000000 9 H 2.069447 4.313582 2.558926 0.000000 10 H 1.074702 5.057275 4.541921 3.039763 0.000000 11 H 1.073353 4.999263 4.314371 2.411964 1.824715 12 H 4.430422 1.824711 3.039758 4.541075 4.449157 13 H 4.451424 4.114113 2.501274 3.477288 4.768254 14 H 4.030491 3.681090 3.062383 3.896973 3.996479 15 H 2.611770 4.990561 3.897300 3.062374 2.423988 16 H 3.217100 5.321514 3.476349 2.501082 3.549216 11 12 13 14 15 11 H 0.000000 12 H 5.056494 0.000000 13 H 5.321920 3.548947 0.000000 14 H 4.989566 2.423742 1.743994 0.000000 15 H 3.681230 3.997522 2.866113 2.270294 0.000000 16 H 4.114181 4.768334 2.279230 2.866611 1.743992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4014981 2.3514667 1.8530399 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 219.5268280169 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= 8.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000001 -0.000260 -0.000059 Rot= 1.000000 -0.000143 -0.000002 0.000001 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=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682855798 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. 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= 4.05D-02 3.71D-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= 1.00D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-08 4.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.04D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000422242 -0.000397020 -0.000132205 2 6 -0.000209242 0.000290917 0.000119225 3 6 -0.000001743 0.000131205 0.000041586 4 6 0.000002852 0.000128123 0.000033365 5 6 0.000208252 0.000296811 0.000119816 6 6 0.000421883 -0.000400406 -0.000126507 7 1 -0.000046643 -0.000030954 -0.000012342 8 1 -0.000007445 0.000045307 0.000095740 9 1 0.000007423 0.000046722 0.000099062 10 1 0.000043341 -0.000060099 -0.000118083 11 1 0.000046744 -0.000030077 -0.000011499 12 1 -0.000043481 -0.000058865 -0.000114980 13 1 0.000002003 0.000010575 0.000003119 14 1 0.000001326 0.000009257 0.000001903 15 1 -0.000000458 0.000007707 0.000000703 16 1 -0.000002570 0.000010795 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422242 RMS 0.000151443 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 = 0.000000130 at pt 15 Maximum DWI gradient std dev = 0.125494426 at pt 189 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 = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 12.20735 # 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 -2.100337 1.024826 0.176432 2 6 0 -1.410809 0.091714 -0.444214 3 6 0 -0.788593 -1.104812 0.235460 4 6 0 0.788770 -1.105209 0.234308 5 6 0 1.410501 0.092274 -0.444121 6 6 0 2.100453 1.024646 0.177170 7 1 0 -2.527879 1.857230 -0.349308 8 1 0 -1.269960 0.157179 -1.508771 9 1 0 1.268843 0.159127 -1.508494 10 1 0 2.263726 0.996497 1.239019 11 1 0 2.527515 1.857722 -0.347893 12 1 0 -2.262758 0.997968 1.238430 13 1 0 -1.139254 -2.007847 -0.253345 14 1 0 -1.134390 -1.143475 1.261182 15 1 0 1.136023 -1.146027 1.259457 16 1 0 1.138310 -2.007455 -0.256747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315807 0.000000 3 C 2.501902 1.510226 0.000000 4 C 3.589894 2.594449 1.577363 0.000000 5 C 3.685204 2.821310 2.594390 1.510225 0.000000 6 C 4.200791 3.685844 3.589509 2.502011 1.315809 7 H 1.073355 2.091387 3.484359 4.485177 4.316816 8 H 2.069360 1.075828 2.206055 2.978307 2.884885 9 H 3.865202 2.884054 2.978583 2.205985 1.075837 10 H 4.491652 4.141752 3.839177 2.757192 2.092504 11 H 4.731348 4.317228 4.484805 3.484415 2.091360 12 H 1.074682 2.092464 2.756953 3.839718 4.140542 13 H 3.210217 2.125636 1.085065 2.183996 3.308800 14 H 2.609840 2.123789 1.083133 2.180477 3.303272 15 H 4.044697 3.304671 2.180462 1.083135 2.123889 16 H 4.457713 3.307516 2.184030 1.085063 2.125572 6 7 8 9 10 6 C 0.000000 7 H 4.732001 0.000000 8 H 3.867115 2.411823 0.000000 9 H 2.069339 4.317680 2.538803 0.000000 10 H 1.074696 5.120851 4.554310 3.039705 0.000000 11 H 1.073354 5.055394 4.319757 2.411737 1.824714 12 H 4.490501 1.824701 3.039686 4.552081 4.526484 13 H 4.458370 4.108078 2.506096 3.474206 4.778442 14 H 4.042282 3.679636 3.063123 3.891453 4.015864 15 H 2.610228 5.003184 3.892324 3.063106 2.421268 16 H 3.210550 5.327786 3.471739 2.505590 3.539435 11 12 13 14 15 11 H 0.000000 12 H 5.118819 0.000000 13 H 5.328861 3.538725 0.000000 14 H 5.000586 2.420642 1.743833 0.000000 15 H 3.679990 4.018565 2.864994 2.270415 0.000000 16 H 4.108258 4.778638 2.277567 2.866311 1.743828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4604415 2.3181447 1.8377278 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 219.2964168010 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: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000002 -0.000269 -0.000063 Rot= 1.000000 -0.000149 -0.000007 0.000002 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=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682929905 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. 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= 4.05D-02 3.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-04 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-08 4.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 2.03D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 -0.000274498 -0.000341310 -0.000126716 2 6 -0.000199607 0.000260380 0.000114228 3 6 -0.000002475 0.000103577 0.000041245 4 6 0.000005364 0.000095192 0.000019275 5 6 0.000197626 0.000277110 0.000115854 6 6 0.000272908 -0.000351341 -0.000111531 7 1 -0.000031922 -0.000027110 -0.000011718 8 1 -0.000014121 0.000037494 0.000088451 9 1 0.000014510 0.000041352 0.000098866 10 1 0.000021653 -0.000051691 -0.000116241 11 1 0.000032392 -0.000024456 -0.000009506 12 1 -0.000022536 -0.000048285 -0.000106282 13 1 0.000001272 0.000008276 0.000004167 14 1 0.000002202 0.000008032 0.000002250 15 1 0.000000024 0.000003852 -0.000001112 16 1 -0.000002791 0.000008930 -0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351341 RMS 0.000124659 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 = 0.000000104 at pt 177 Maximum DWI gradient std dev = 0.159493992 at pt 188 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 12.49807 # 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 -2.123925 1.015912 0.173064 2 6 0 -1.414380 0.094898 -0.443194 3 6 0 -0.788171 -1.098474 0.238471 4 6 0 0.788868 -1.100070 0.233848 5 6 0 1.413139 0.097149 -0.442810 6 6 0 2.124409 1.015180 0.175937 7 1 0 -2.556239 1.844873 -0.354222 8 1 0 -1.262213 0.166764 -1.505714 9 1 0 1.257708 0.174609 -1.504512 10 1 0 2.303024 0.975971 1.234982 11 1 0 2.554800 1.846852 -0.348629 12 1 0 -2.299102 0.981908 1.232791 13 1 0 -1.139808 -2.003086 -0.246935 14 1 0 -1.131973 -1.134480 1.264973 15 1 0 1.138506 -1.144747 1.258047 16 1 0 1.136008 -2.001505 -0.260605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315863 0.000000 3 C 2.501828 1.510278 0.000000 4 C 3.600756 2.596274 1.577047 0.000000 5 C 3.705975 2.827520 2.596040 1.510270 0.000000 6 C 4.248336 3.708540 3.599245 2.502260 1.315877 7 H 1.073361 2.091452 3.484343 4.495360 4.338013 8 H 2.069274 1.075764 2.206291 2.972857 2.879605 9 H 3.867492 2.876248 2.973945 2.206017 1.075812 10 H 4.552708 4.172728 3.853809 2.757695 2.092655 11 H 4.780491 4.339663 4.493894 3.484558 2.091344 12 H 1.074646 2.092473 2.756732 3.855915 4.167874 13 H 3.203004 2.124958 1.085169 2.183205 3.311631 14 H 2.607761 2.123431 1.083146 2.180375 3.303185 15 H 4.060677 3.308801 2.180312 1.083155 2.123827 16 H 4.463187 3.306466 2.183347 1.085161 2.124700 6 7 8 9 10 6 C 0.000000 7 H 4.783088 0.000000 8 H 3.875174 2.411740 0.000000 9 H 2.069212 4.319623 2.519934 0.000000 10 H 1.074717 5.185846 4.569152 3.039686 0.000000 11 H 1.073352 5.111042 4.327948 2.411412 1.824733 12 H 4.548132 1.824675 3.039573 4.560204 4.602131 13 H 4.465856 4.101778 2.511524 3.474470 4.787897 14 H 4.051057 3.677890 3.063806 3.885143 4.031638 15 H 2.609262 5.018803 3.888687 3.063763 2.419520 16 H 3.204355 5.332549 3.464556 2.509500 3.530449 11 12 13 14 15 11 H 0.000000 12 H 5.177778 0.000000 13 H 5.336899 3.527569 0.000000 14 H 5.008428 2.417089 1.743676 0.000000 15 H 3.679261 4.042332 2.862243 2.270513 0.000000 16 H 4.102508 4.788629 2.275857 2.867553 1.743658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5212731 2.2857365 1.8226130 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 219.0694388815 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= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain_chk_IRC.chk" B after Tr= 0.000010 -0.000276 -0.000067 Rot= 1.000000 -0.000153 -0.000035 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=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682982789 A.U. after 10 cycles NFock= 10 Conv=0.30D-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=4698832. 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= 4.05D-02 3.71D-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= 9.94D-04 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-08 4.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-12 2.01D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-15 1.11D-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 -0.000139348 -0.000268767 -0.000137613 2 6 -0.000187079 0.000204383 0.000104567 3 6 -0.000000133 0.000083356 0.000069558 4 6 0.000011540 0.000048371 -0.000020162 5 6 0.000182287 0.000277419 0.000111397 6 6 0.000129771 -0.000314508 -0.000075545 7 1 -0.000016626 -0.000027472 -0.000013014 8 1 -0.000018256 0.000024316 0.000066051 9 1 0.000022150 0.000040343 0.000116188 10 1 -0.000000756 -0.000047345 -0.000131380 11 1 0.000019533 -0.000015166 -0.000004146 12 1 -0.000005466 -0.000033009 -0.000082512 13 1 0.000000579 0.000008718 0.000014105 14 1 0.000007255 0.000012415 0.000002435 15 1 0.000001350 -0.000004795 -0.000012087 16 1 -0.000006801 0.000011741 -0.000007841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314508 RMS 0.000102885 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 = 0.000000100 at pt 251 Maximum DWI gradient std dev = 0.217420281 at pt 279 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 = 0.28975 NET REACTION COORDINATE UP TO THIS POINT = 12.78782 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 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 -0.00110 0.29073 3 -0.00422 0.58138 4 -0.00883 0.87203 5 -0.01439 1.16266 6 -0.02042 1.45329 7 -0.02656 1.74392 8 -0.03255 2.03455 9 -0.03819 2.32518 10 -0.04334 2.61576 11 -0.04789 2.90626 12 -0.05182 3.19663 13 -0.05519 3.48692 14 -0.05809 3.77728 15 -0.06060 4.06777 16 -0.06280 4.35838 17 -0.06473 4.64904 18 -0.06643 4.93973 19 -0.06792 5.23043 20 -0.06924 5.52114 21 -0.07039 5.81184 22 -0.07141 6.10252 23 -0.07231 6.39319 24 -0.07312 6.68384 25 -0.07385 6.97449 26 -0.07451 7.26515 27 -0.07511 7.55583 28 -0.07567 7.84653 29 -0.07619 8.13724 30 -0.07667 8.42795 31 -0.07712 8.71868 32 -0.07753 9.00940 33 -0.07791 9.30012 34 -0.07826 9.59083 35 -0.07857 9.88155 36 -0.07885 10.17226 37 -0.07910 10.46298 38 -0.07933 10.75370 39 -0.07952 11.04442 40 -0.07969 11.33515 41 -0.07984 11.62588 42 -0.07996 11.91662 43 -0.08005 12.20735 44 -0.08013 12.49807 45 -0.08018 12.78782 -------------------------------------------------------------------------- Total number of points: 44 Total number of gradient calculations: 45 Total number of Hessian calculations: 45 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123925 1.015912 0.173064 2 6 0 -1.414380 0.094898 -0.443194 3 6 0 -0.788171 -1.098474 0.238471 4 6 0 0.788868 -1.100070 0.233848 5 6 0 1.413139 0.097149 -0.442810 6 6 0 2.124409 1.015180 0.175937 7 1 0 -2.556239 1.844873 -0.354222 8 1 0 -1.262213 0.166764 -1.505714 9 1 0 1.257708 0.174609 -1.504512 10 1 0 2.303024 0.975971 1.234982 11 1 0 2.554800 1.846852 -0.348629 12 1 0 -2.299102 0.981908 1.232791 13 1 0 -1.139808 -2.003086 -0.246935 14 1 0 -1.131973 -1.134480 1.264973 15 1 0 1.138506 -1.144747 1.258047 16 1 0 1.136008 -2.001505 -0.260605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315863 0.000000 3 C 2.501828 1.510278 0.000000 4 C 3.600756 2.596274 1.577047 0.000000 5 C 3.705975 2.827520 2.596040 1.510270 0.000000 6 C 4.248336 3.708540 3.599245 2.502260 1.315877 7 H 1.073361 2.091452 3.484343 4.495360 4.338013 8 H 2.069274 1.075764 2.206291 2.972857 2.879605 9 H 3.867492 2.876248 2.973945 2.206017 1.075812 10 H 4.552708 4.172728 3.853809 2.757695 2.092655 11 H 4.780491 4.339663 4.493894 3.484558 2.091344 12 H 1.074646 2.092473 2.756732 3.855915 4.167874 13 H 3.203004 2.124958 1.085169 2.183205 3.311631 14 H 2.607761 2.123431 1.083146 2.180375 3.303185 15 H 4.060677 3.308801 2.180312 1.083155 2.123827 16 H 4.463187 3.306466 2.183347 1.085161 2.124700 6 7 8 9 10 6 C 0.000000 7 H 4.783088 0.000000 8 H 3.875174 2.411740 0.000000 9 H 2.069212 4.319623 2.519934 0.000000 10 H 1.074717 5.185846 4.569152 3.039686 0.000000 11 H 1.073352 5.111042 4.327948 2.411412 1.824733 12 H 4.548132 1.824675 3.039573 4.560204 4.602131 13 H 4.465856 4.101778 2.511524 3.474470 4.787897 14 H 4.051057 3.677890 3.063806 3.885143 4.031638 15 H 2.609262 5.018803 3.888687 3.063763 2.419520 16 H 3.204355 5.332549 3.464556 2.509500 3.530449 11 12 13 14 15 11 H 0.000000 12 H 5.177778 0.000000 13 H 5.336899 3.527569 0.000000 14 H 5.008428 2.417089 1.743676 0.000000 15 H 3.679261 4.042332 2.862243 2.270513 0.000000 16 H 4.102508 4.788629 2.275857 2.867553 1.743658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5212731 2.2857365 1.8226130 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17027 -11.16965 -11.16878 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15398 -1.09488 -1.04763 -0.97346 -0.86744 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62247 -0.60842 Alpha occ. eigenvalues -- -0.58394 -0.56072 -0.52346 -0.49381 -0.48186 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35631 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27374 0.27744 0.31033 Alpha virt. eigenvalues -- 0.31442 0.33319 0.33539 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41160 0.43270 0.45871 0.46654 0.58320 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84213 0.92866 0.94561 Alpha virt. eigenvalues -- 0.95153 0.97932 1.01068 1.02257 1.08163 Alpha virt. eigenvalues -- 1.08323 1.09249 1.10227 1.12333 1.13234 Alpha virt. eigenvalues -- 1.17165 1.20484 1.26891 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35832 1.37640 1.40094 1.41731 Alpha virt. eigenvalues -- 1.42640 1.46247 1.59531 1.69062 1.69497 Alpha virt. eigenvalues -- 1.76720 1.92574 1.95784 2.14929 2.25490 Alpha virt. eigenvalues -- 2.65433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187880 0.548953 -0.080714 0.001226 0.000090 -0.000279 2 C 0.548953 5.266413 0.273436 -0.066194 -0.016510 0.000066 3 C -0.080714 0.273436 5.449810 0.219596 -0.066270 0.001243 4 C 0.001226 -0.066194 0.219596 5.450035 0.273358 -0.080636 5 C 0.000090 -0.016510 -0.066270 0.273358 5.266193 0.548929 6 C -0.000279 0.000066 0.001243 -0.080636 0.548929 5.187987 7 H 0.395923 -0.051071 0.002689 -0.000069 0.000017 0.000007 8 H -0.040913 0.399444 -0.040277 0.000139 0.000206 -0.000010 9 H -0.000009 0.000237 0.000122 -0.040314 0.399467 -0.040936 10 H -0.000009 0.000029 0.000013 -0.001807 -0.055090 0.400181 11 H 0.000007 0.000017 -0.000069 0.002686 -0.051080 0.395944 12 H 0.400201 -0.055108 -0.001810 0.000014 0.000030 -0.000009 13 H 0.001218 -0.049890 0.387027 -0.044972 0.002779 -0.000033 14 H 0.001112 -0.051227 0.394177 -0.038874 0.002667 0.000002 15 H -0.000002 0.002686 -0.038835 0.394131 -0.051133 0.001101 16 H -0.000032 0.002748 -0.044983 0.387095 -0.049900 0.001233 7 8 9 10 11 12 1 C 0.395923 -0.040913 -0.000009 -0.000009 0.000007 0.400201 2 C -0.051071 0.399444 0.000237 0.000029 0.000017 -0.055108 3 C 0.002689 -0.040277 0.000122 0.000013 -0.000069 -0.001810 4 C -0.000069 0.000139 -0.040314 -0.001807 0.002686 0.000014 5 C 0.000017 0.000206 0.399467 -0.055090 -0.051080 0.000030 6 C 0.000007 -0.000010 -0.040936 0.400181 0.395944 -0.000009 7 H 0.468132 -0.002066 -0.000002 0.000000 0.000000 -0.021810 8 H -0.002066 0.460218 0.000981 0.000001 -0.000002 0.002321 9 H -0.000002 0.000981 0.460234 0.002321 -0.002071 0.000001 10 H 0.000000 0.000001 0.002321 0.471067 -0.021812 0.000000 11 H 0.000000 -0.000002 -0.002071 -0.021812 0.468122 0.000000 12 H -0.021810 0.002321 0.000001 0.000000 0.000000 0.470990 13 H -0.000067 -0.000741 0.000054 -0.000001 0.000001 0.000063 14 H 0.000066 0.002234 -0.000009 -0.000005 0.000001 0.002446 15 H 0.000001 -0.000009 0.002233 0.002437 0.000065 -0.000005 16 H 0.000001 0.000058 -0.000754 0.000062 -0.000067 -0.000001 13 14 15 16 1 C 0.001218 0.001112 -0.000002 -0.000032 2 C -0.049890 -0.051227 0.002686 0.002748 3 C 0.387027 0.394177 -0.038835 -0.044983 4 C -0.044972 -0.038874 0.394131 0.387095 5 C 0.002779 0.002667 -0.051133 -0.049900 6 C -0.000033 0.000002 0.001101 0.001233 7 H -0.000067 0.000066 0.000001 0.000001 8 H -0.000741 0.002234 -0.000009 0.000058 9 H 0.000054 -0.000009 0.002233 -0.000754 10 H -0.000001 -0.000005 0.002437 0.000062 11 H 0.000001 0.000001 0.000065 -0.000067 12 H 0.000063 0.002446 -0.000005 -0.000001 13 H 0.508351 -0.024082 0.001891 -0.003545 14 H -0.024082 0.491414 -0.004466 0.001918 15 H 0.001891 -0.004466 0.491306 -0.024086 16 H -0.003545 0.001918 -0.024086 0.508386 Mulliken charges: 1 1 C -0.414653 2 C -0.204028 3 C -0.455154 4 C -0.455415 5 C -0.203752 6 C -0.414791 7 H 0.208252 8 H 0.218417 9 H 0.218446 10 H 0.202613 11 H 0.208260 12 H 0.202678 13 H 0.221948 14 H 0.222626 15 H 0.222686 16 H 0.221867 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003723 2 C 0.014390 3 C -0.010580 4 C -0.010862 5 C 0.014694 6 C -0.003918 APT charges: 1 1 C -0.903957 2 C -0.451702 3 C -0.963832 4 C -0.965269 5 C -0.450803 6 C -0.904110 7 H 0.582472 8 H 0.401200 9 H 0.400663 10 H 0.422316 11 H 0.582065 12 H 0.421629 13 H 0.487484 14 H 0.426933 15 H 0.428013 16 H 0.486899 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100144 2 C -0.050502 3 C -0.049415 4 C -0.050356 5 C -0.050141 6 C 0.100271 Electronic spatial extent (au): = 723.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= -0.3520 Z= -0.0535 Tot= 0.3561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7785 YY= -38.2335 ZZ= -36.3292 XY= -0.0032 XZ= 0.0127 YZ= -0.2803 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9981 YY= 0.5469 ZZ= 2.4512 XY= -0.0032 XZ= 0.0127 YZ= -0.2803 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0022 YYY= -0.2293 ZZZ= -0.5044 XYY= -0.0049 XXY= 7.7109 XXZ= 3.0630 XZZ= -0.0054 YZZ= 0.8134 YYZ= -2.0358 XYZ= -0.0081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.3393 YYYY= -260.5592 ZZZZ= -93.1757 XXXY= -0.0176 XXXZ= 0.0421 YYYX= 0.0607 YYYZ= 6.3172 ZZZX= -0.0667 ZZZY= 5.9882 XXYY= -134.9249 XXZZ= -115.9050 YYZZ= -60.6736 XXYZ= 1.3319 YYXZ= -0.0372 ZZXY= -0.0317 N-N= 2.190694388815D+02 E-N=-9.764046015788D+02 KE= 2.312657400441D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.914 -0.011 51.683 0.061 6.179 49.007 This type of calculation cannot be archived. I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 12 minutes 53.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 15:02:27 2014.