Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003019/Gau-32598.inp" -scrdir="/home/scan-user-1/run/10003019/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32599. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 13-Oct-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.585989.cx1b/rwf ---------------------------------------------------------------------- # irc=(forward,maxpoints=120,calcall) b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=4,38=1,42=120,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=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=4,14=-1,18=10,22=1,26=4,42=120,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=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=4,14=-1,18=10,22=1,26=4,42=120,44=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 0.10735 -0.61094 -1.31608 H -0.77967 -0.87746 -1.89178 C 0.48361 -1.46578 -0.26296 H 1.49199 -1.37054 0.136 H 0.14291 -2.50069 -0.2916 C 0.4853 0.74474 -1.289 H 0.14578 1.39132 -2.09806 H 1.49386 0.98674 -0.9583 C -0.10735 0.61094 1.31608 H 0.77967 0.87746 1.89178 C -0.4853 -0.74474 1.289 H -1.49386 -0.98674 0.9583 H -0.14578 -1.39132 2.09806 C -0.48361 1.46578 0.26296 H -0.14291 2.50069 0.2916 H -1.49199 1.37054 -0.136 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 = 120 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 0.107346 -0.610937 -1.316082 2 1 0 -0.779672 -0.877457 -1.891779 3 6 0 0.483605 -1.465784 -0.262957 4 1 0 1.491993 -1.370539 0.135998 5 1 0 0.142908 -2.500691 -0.291604 6 6 0 0.485303 0.744740 -1.288996 7 1 0 0.145778 1.391318 -2.098064 8 1 0 1.493858 0.986741 -0.958304 9 6 0 -0.107346 0.610937 1.316082 10 1 0 0.779672 0.877457 1.891779 11 6 0 -0.485303 -0.744740 1.288996 12 1 0 -1.493858 -0.986741 0.958304 13 1 0 -0.145778 -1.391318 2.098064 14 6 0 -0.483605 1.465784 0.262957 15 1 0 -0.142908 2.500691 0.291604 16 1 0 -1.491993 1.370539 -0.135998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090532 0.000000 3 C 1.407624 2.143609 0.000000 4 H 2.145409 3.084716 1.088615 0.000000 5 H 2.149881 2.458984 1.089921 1.811109 0.000000 6 C 1.407638 2.143603 2.437042 2.741977 3.412455 7 H 2.149883 2.458933 3.412444 3.798840 4.290809 8 H 2.145459 3.084728 2.742079 2.598898 3.798913 9 C 2.909872 3.599682 2.674950 2.806551 3.511340 10 H 3.599682 4.452706 3.197080 2.940009 4.072409 11 C 2.674989 3.197123 1.966531 2.372916 2.444649 12 H 2.806762 2.940234 2.373040 3.120704 2.556036 13 H 3.511333 4.072434 2.444604 2.555862 2.650389 14 C 2.674950 3.197080 3.131481 3.458878 4.053761 15 H 3.511340 4.072409 4.053761 4.205180 5.043376 16 H 2.806551 2.940009 3.458878 4.060993 4.205180 6 7 8 9 10 6 C 0.000000 7 H 1.089923 0.000000 8 H 1.088625 1.811092 0.000000 9 C 2.674989 3.511333 2.806762 0.000000 10 H 3.197123 4.072434 2.940234 1.090532 0.000000 11 C 3.131560 4.053786 3.459113 1.407638 2.143603 12 H 3.459113 4.205349 4.061338 2.145459 3.084728 13 H 4.053786 5.043368 4.205349 2.149883 2.458933 14 C 1.966531 2.444604 2.373040 1.407624 2.143609 15 H 2.444649 2.650389 2.556036 2.149881 2.458984 16 H 2.372916 2.555862 3.120704 2.145409 3.084716 11 12 13 14 15 11 C 0.000000 12 H 1.088625 0.000000 13 H 1.089923 1.811092 0.000000 14 C 2.437042 2.742079 3.412444 0.000000 15 H 3.412455 3.798913 4.290809 1.089921 0.000000 16 H 2.741977 2.598898 3.798840 1.088615 1.811109 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Rotational constants (GHZ): 4.5153260 4.0724687 2.4600327 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6468294705 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556927880 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-01 1.75D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-02 4.51D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.71D-05 2.92D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-07 7.66D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-10 1.84D-06. 26 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.11D-14 5.24D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 251 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 -- -10.18658 -10.18658 -10.18656 -10.18656 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80661 -0.74811 -0.69948 -0.62951 Alpha occ. eigenvalues -- -0.55622 -0.54156 -0.46975 -0.44889 -0.43221 Alpha occ. eigenvalues -- -0.40017 -0.37177 -0.36429 -0.35739 -0.34732 Alpha occ. eigenvalues -- -0.33449 -0.26433 -0.19341 Alpha virt. eigenvalues -- -0.01139 0.06383 0.10950 0.11179 0.13037 Alpha virt. eigenvalues -- 0.14656 0.15201 0.15427 0.18915 0.19156 Alpha virt. eigenvalues -- 0.19787 0.19919 0.22329 0.30411 0.31672 Alpha virt. eigenvalues -- 0.35228 0.35265 0.50258 0.51131 0.51634 Alpha virt. eigenvalues -- 0.52420 0.57509 0.57635 0.60943 0.62530 Alpha virt. eigenvalues -- 0.63424 0.64897 0.66887 0.74365 0.74747 Alpha virt. eigenvalues -- 0.79551 0.80627 0.81011 0.83903 0.85949 Alpha virt. eigenvalues -- 0.86122 0.87832 0.90604 0.93799 0.94163 Alpha virt. eigenvalues -- 0.94241 0.96052 0.97656 1.04782 1.16427 Alpha virt. eigenvalues -- 1.17983 1.22333 1.24548 1.37536 1.39587 Alpha virt. eigenvalues -- 1.40550 1.52895 1.56388 1.58539 1.71450 Alpha virt. eigenvalues -- 1.73381 1.74591 1.80043 1.80984 1.89185 Alpha virt. eigenvalues -- 1.95303 2.01556 2.04010 2.08544 2.08579 Alpha virt. eigenvalues -- 2.09168 2.24223 2.24534 2.26446 2.27471 Alpha virt. eigenvalues -- 2.28749 2.29557 2.31041 2.47256 2.51628 Alpha virt. eigenvalues -- 2.58660 2.59401 2.76203 2.79151 2.81270 Alpha virt. eigenvalues -- 2.84665 4.14451 4.25273 4.26656 4.42211 Alpha virt. eigenvalues -- 4.42291 4.50730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832123 0.377864 0.552747 -0.033087 -0.028096 0.552738 2 H 0.377864 0.616886 -0.053262 0.005617 -0.007259 -0.053261 3 C 0.552747 -0.053262 5.092175 0.375407 0.359552 -0.047617 4 H -0.033087 0.005617 0.375407 0.575681 -0.041724 -0.008054 5 H -0.028096 -0.007259 0.359552 -0.041724 0.577389 0.005478 6 C 0.552738 -0.053261 -0.047617 -0.008054 0.005478 5.092202 7 H -0.028097 -0.007261 0.005478 -0.000122 -0.000204 0.359550 8 H -0.033082 0.005617 -0.008055 0.004814 -0.000122 0.375407 9 C -0.055314 -0.000548 -0.040129 -0.007681 0.002176 -0.040127 10 H -0.000548 0.000027 -0.001126 0.001528 -0.000048 -0.001127 11 C -0.040127 -0.001127 0.148932 -0.023472 -0.009417 -0.021658 12 H -0.007679 0.001528 -0.023465 0.002418 -0.002092 -0.000152 13 H 0.002176 -0.000048 -0.009417 -0.002093 -0.000792 0.000565 14 C -0.040129 -0.001126 -0.021658 -0.000152 0.000565 0.148932 15 H 0.002176 -0.000048 0.000565 -0.000044 -0.000002 -0.009417 16 H -0.007681 0.001528 -0.000152 0.000066 -0.000044 -0.023472 7 8 9 10 11 12 1 C -0.028097 -0.033082 -0.055314 -0.000548 -0.040127 -0.007679 2 H -0.007261 0.005617 -0.000548 0.000027 -0.001127 0.001528 3 C 0.005478 -0.008055 -0.040129 -0.001126 0.148932 -0.023465 4 H -0.000122 0.004814 -0.007681 0.001528 -0.023472 0.002418 5 H -0.000204 -0.000122 0.002176 -0.000048 -0.009417 -0.002092 6 C 0.359550 0.375407 -0.040127 -0.001127 -0.021658 -0.000152 7 H 0.577397 -0.041727 0.002176 -0.000048 0.000565 -0.000044 8 H -0.041727 0.575672 -0.007679 0.001528 -0.000152 0.000066 9 C 0.002176 -0.007679 4.832123 0.377864 0.552738 -0.033082 10 H -0.000048 0.001528 0.377864 0.616886 -0.053261 0.005617 11 C 0.000565 -0.000152 0.552738 -0.053261 5.092202 0.375407 12 H -0.000044 0.000066 -0.033082 0.005617 0.375407 0.575672 13 H -0.000002 -0.000044 -0.028097 -0.007261 0.359550 -0.041727 14 C -0.009417 -0.023465 0.552747 -0.053262 -0.047617 -0.008055 15 H -0.000792 -0.002092 -0.028096 -0.007259 0.005478 -0.000122 16 H -0.002093 0.002418 -0.033087 0.005617 -0.008054 0.004814 13 14 15 16 1 C 0.002176 -0.040129 0.002176 -0.007681 2 H -0.000048 -0.001126 -0.000048 0.001528 3 C -0.009417 -0.021658 0.000565 -0.000152 4 H -0.002093 -0.000152 -0.000044 0.000066 5 H -0.000792 0.000565 -0.000002 -0.000044 6 C 0.000565 0.148932 -0.009417 -0.023472 7 H -0.000002 -0.009417 -0.000792 -0.002093 8 H -0.000044 -0.023465 -0.002092 0.002418 9 C -0.028097 0.552747 -0.028096 -0.033087 10 H -0.007261 -0.053262 -0.007259 0.005617 11 C 0.359550 -0.047617 0.005478 -0.008054 12 H -0.041727 -0.008055 -0.000122 0.004814 13 H 0.577397 0.005478 -0.000204 -0.000122 14 C 0.005478 5.092175 0.359552 0.375407 15 H -0.000204 0.359552 0.577389 -0.041724 16 H -0.000122 0.375407 -0.041724 0.575681 Mulliken charges: 1 1 C -0.045984 2 H 0.114874 3 C -0.329976 4 H 0.150897 5 H 0.144641 6 C -0.329988 7 H 0.144639 8 H 0.150897 9 C -0.045984 10 H 0.114874 11 C -0.329988 12 H 0.150897 13 H 0.144639 14 C -0.329976 15 H 0.144641 16 H 0.150897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068890 3 C -0.034438 6 C -0.034452 9 C 0.068890 11 C -0.034452 14 C -0.034438 APT charges: 1 1 C -0.382454 2 H 0.420523 3 C -0.898846 4 H 0.375072 5 H 0.504736 6 C -0.898881 7 H 0.504714 8 H 0.375136 9 C -0.382454 10 H 0.420523 11 C -0.898881 12 H 0.375136 13 H 0.504714 14 C -0.898846 15 H 0.504736 16 H 0.375072 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038069 3 C -0.019038 6 C -0.019031 9 C 0.038069 11 C -0.019031 14 C -0.019038 Electronic spatial extent (au): = 570.9394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5766 YY= -36.5246 ZZ= -40.1995 XY= 1.2309 XZ= 2.6484 YZ= -2.1772 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5237 YY= 1.5756 ZZ= -2.0993 XY= 1.2309 XZ= 2.6484 YZ= -2.1772 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.4900 YYYY= -321.4673 ZZZZ= -344.5810 XXXY= 14.4257 XXXZ= 31.2679 YYYX= 16.7563 YYYZ= -2.9039 ZZZX= 41.4712 ZZZY= -10.8481 XXYY= -75.5720 XXZZ= -78.3350 YYZZ= -111.9073 XXYZ= -1.6439 YYXZ= 13.0422 ZZXY= 8.4496 N-N= 2.306468294705D+02 E-N=-1.003428290701D+03 KE= 2.321954291152D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.548 -0.527 123.165 -1.211 7.919 136.550 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 0.000002503 -0.000020029 -0.000045813 2 1 0.000022493 -0.000011541 -0.000021814 3 6 0.000004467 -0.000000410 0.000019781 4 1 -0.000008217 -0.000019050 -0.000004844 5 1 -0.000017968 0.000021082 0.000005242 6 6 0.000003264 0.000012591 0.000011178 7 1 -0.000016366 -0.000011949 0.000017565 8 1 -0.000008013 0.000007088 -0.000017097 9 6 -0.000002503 0.000020029 0.000045813 10 1 -0.000022493 0.000011541 0.000021814 11 6 -0.000003264 -0.000012591 -0.000011178 12 1 0.000008013 -0.000007088 0.000017097 13 1 0.000016366 0.000011949 -0.000017565 14 6 -0.000004467 0.000000410 -0.000019781 15 1 0.000017968 -0.000021082 -0.000005242 16 1 0.000008217 0.000019050 0.000004844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045813 RMS 0.000016710 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 0.3240 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107339 -0.614330 -1.314500 2 1 0 -0.779670 -0.878739 -1.891188 3 6 0 0.493821 -1.473365 -0.283833 4 1 0 1.490142 -1.366737 0.140244 5 1 0 0.144429 -2.505143 -0.297668 6 6 0 0.475094 0.755797 -1.269741 7 1 0 0.144268 1.393073 -2.090757 8 1 0 1.495702 0.985935 -0.963927 9 6 0 -0.107353 0.607544 1.317664 10 1 0 0.779674 0.876175 1.892370 11 6 0 -0.495512 -0.733683 1.308251 12 1 0 -1.492014 -0.987547 0.952681 13 1 0 -0.147288 -1.389563 2.105371 14 6 0 -0.473389 1.458203 0.242081 15 1 0 -0.141387 2.496239 0.285540 16 1 0 -1.493844 1.374341 -0.131752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090535 0.000000 3 C 1.396275 2.135170 0.000000 4 H 2.143488 3.084948 1.088057 0.000000 5 H 2.147207 2.457326 1.089418 1.816227 0.000000 6 C 1.419329 2.152287 2.437525 2.742905 3.418771 7 H 2.152581 2.460614 3.406410 3.795431 4.290834 8 H 2.147394 3.084500 2.741250 2.598902 3.802298 9 C 2.909872 3.599692 2.693768 2.799303 3.515895 10 H 3.599674 4.452706 3.215262 2.933490 4.078372 11 C 2.693788 3.215307 2.015103 2.389104 2.475191 12 H 2.799522 2.933745 2.389252 3.114015 2.558205 13 H 3.515869 4.078398 2.475144 2.558011 2.665374 14 C 2.656234 3.178984 3.131481 3.441818 4.047362 15 H 3.506797 4.066451 4.060226 4.195900 5.043376 16 H 2.813804 2.946529 3.476115 4.060993 4.214483 6 7 8 9 10 6 C 0.000000 7 H 1.090704 0.000000 8 H 1.090012 1.806068 0.000000 9 C 2.656292 3.506808 2.814006 0.000000 10 H 3.179026 4.066476 2.946724 1.090535 0.000000 11 C 3.131560 4.060255 3.476322 1.396297 2.135167 12 H 3.442080 4.196103 4.061338 2.143552 3.084970 13 H 4.047383 5.043368 4.214617 2.147210 2.457274 14 C 1.917968 2.414099 2.356865 1.419324 2.152296 15 H 2.414143 2.635405 2.553869 2.152581 2.460664 16 H 2.356763 2.553716 3.127421 2.147357 3.084497 11 12 13 14 15 11 C 0.000000 12 H 1.088068 0.000000 13 H 1.089421 1.816204 0.000000 14 C 2.437534 2.743035 3.418766 0.000000 15 H 3.406426 3.795528 4.290836 1.090703 0.000000 16 H 2.741175 2.598945 3.802249 1.090005 1.806080 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): 4.5152734 4.0715217 2.4596899 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6477818156 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000040 0.000019 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557566032 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 1.67D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-02 4.43D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.58D-05 2.87D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-07 7.27D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-10 1.78D-06. 26 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.27D-14 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 251 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 -0.000169677 -0.000855428 0.000405304 2 1 0.000035785 -0.000053850 -0.000038760 3 6 0.003069386 -0.002250147 -0.005628520 4 1 -0.000304062 0.000067977 0.000048938 5 1 0.000060980 -0.000037787 -0.000173314 6 6 -0.002553939 0.003107932 0.005174679 7 1 -0.000018929 -0.000021549 0.000209882 8 1 -0.000230585 -0.000031059 -0.000145062 9 6 0.000165803 -0.000863979 0.000394922 10 1 -0.000035741 -0.000002973 0.000064943 11 6 -0.003066113 0.002853469 0.005351595 12 1 0.000303497 0.000007304 -0.000083717 13 1 -0.000062271 0.000110375 0.000142472 14 6 0.002553926 -0.001948362 -0.005717993 15 1 0.000020674 -0.000174197 -0.000122234 16 1 0.000231267 0.000092273 0.000116865 ------------------------------------------------------------------- Cartesian Forces: Max 0.005717993 RMS 0.001940244 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 = 0.000001752 at pt 1 Maximum DWI gradient std dev = 0.029976627 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 = 0.32397 NET REACTION COORDINATE UP TO THIS POINT = 0.32397 # 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 0.107026 -0.617537 -1.312871 2 1 0 -0.778344 -0.880793 -1.892574 3 6 0 0.504235 -1.481436 -0.304999 4 1 0 1.486634 -1.362768 0.145449 5 1 0 0.146721 -2.509967 -0.305287 6 6 0 0.465019 0.766746 -1.251048 7 1 0 0.143025 1.394293 -2.083987 8 1 0 1.495634 0.985898 -0.968128 9 6 0 -0.107054 0.604249 1.319062 10 1 0 0.778350 0.875946 1.894809 11 6 0 -0.505923 -0.722696 1.328082 12 1 0 -1.488514 -0.988942 0.946304 13 1 0 -0.149611 -1.386809 2.114015 14 6 0 -0.463305 1.450986 0.221629 15 1 0 -0.140099 2.491848 0.280170 16 1 0 -1.493776 1.377571 -0.129037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090523 0.000000 3 C 1.385606 2.127481 0.000000 4 H 2.141352 3.084796 1.087241 0.000000 5 H 2.144316 2.455490 1.088894 1.820603 0.000000 6 C 1.431160 2.161457 2.439441 2.743854 3.425292 7 H 2.154849 2.462027 3.400749 3.791709 4.290342 8 H 2.148972 3.083847 2.740502 2.599302 3.805259 9 C 2.909582 3.601470 2.713178 2.790406 3.521541 10 H 3.601441 4.455749 3.235977 2.928100 4.087026 11 C 2.713189 3.236021 2.064718 2.403872 2.507623 12 H 2.790620 2.928355 2.404029 3.103646 2.560076 13 H 3.521532 4.087066 2.507608 2.559908 2.683713 14 C 2.637945 3.163273 3.132503 3.424220 4.042143 15 H 3.502445 4.062374 4.067502 4.185986 5.044123 16 H 2.818596 2.953323 3.492411 4.058035 4.223179 6 7 8 9 10 6 C 0.000000 7 H 1.091459 0.000000 8 H 1.090980 1.800411 0.000000 9 C 2.638018 3.502492 2.818776 0.000000 10 H 3.163308 4.062405 2.953471 1.090524 0.000000 11 C 3.132583 4.067553 3.492578 1.385627 2.127486 12 H 3.424483 4.186214 4.058346 2.141410 3.084824 13 H 4.042179 5.044143 4.223289 2.144312 2.455448 14 C 1.870494 2.384683 2.338647 1.431167 2.161460 15 H 2.384695 2.621836 2.549853 2.154859 2.462061 16 H 2.338566 2.549750 3.129544 2.148957 3.083850 11 12 13 14 15 11 C 0.000000 12 H 1.087256 0.000000 13 H 1.088896 1.820579 0.000000 14 C 2.439457 2.743985 3.425290 0.000000 15 H 3.400770 3.791814 4.290344 1.091459 0.000000 16 H 2.740469 2.599378 3.805241 1.090974 1.800417 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): 4.5147555 4.0673729 2.4577257 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6447954053 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000036 0.000017 Rot= 1.000000 0.000004 0.000047 -0.000020 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559409153 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 1.56D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-02 4.18D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.23D-05 2.71D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-07 7.02D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-10 1.62D-06. 27 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.30D-14 4.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 252 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 -0.000328312 -0.001408064 0.000801788 2 1 0.000047694 -0.000077692 -0.000060140 3 6 0.005751047 -0.004361396 -0.010816320 4 1 -0.000401092 0.000159583 0.000134516 5 1 0.000167489 -0.000194336 -0.000390730 6 6 -0.005003185 0.005604258 0.009552354 7 1 -0.000026590 0.000022013 0.000347955 8 1 -0.000206629 -0.000027094 -0.000161134 9 6 0.000323065 -0.001517938 0.000555148 10 1 -0.000047770 -0.000003795 0.000097672 11 6 -0.005750386 0.005460644 0.010313818 12 1 0.000401342 -0.000000119 -0.000208158 13 1 -0.000167299 0.000173693 0.000401360 14 6 0.005006121 -0.003684499 -0.010450290 15 1 0.000027086 -0.000251151 -0.000242278 16 1 0.000207420 0.000105893 0.000124441 ------------------------------------------------------------------- Cartesian Forces: Max 0.010816320 RMS 0.003653155 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 = 0.000005658 at pt 18 Maximum DWI gradient std dev = 0.018412616 at pt 23 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 = 0.32388 NET REACTION COORDINATE UP TO THIS POINT = 0.64785 # 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 0.106380 -0.620308 -1.311203 2 1 0 -0.777016 -0.882575 -1.894345 3 6 0 0.515027 -1.489901 -0.326375 4 1 0 1.482420 -1.358551 0.150572 5 1 0 0.150708 -2.515554 -0.314810 6 6 0 0.455162 0.777396 -1.232739 7 1 0 0.142170 1.395712 -2.076991 8 1 0 1.494562 0.985888 -0.970744 9 6 0 -0.106415 0.601192 1.320095 10 1 0 0.777022 0.876158 1.897300 11 6 0 -0.516714 -0.711809 1.348348 12 1 0 -1.484300 -0.990136 0.939785 13 1 0 -0.153599 -1.383119 2.124441 14 6 0 -0.453443 1.443865 0.201670 15 1 0 -0.139239 2.487419 0.274556 16 1 0 -1.492702 1.379569 -0.127351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090518 0.000000 3 C 1.375889 2.120555 0.000000 4 H 2.138989 3.084363 1.086546 0.000000 5 H 2.141663 2.454022 1.088497 1.824471 0.000000 6 C 1.442699 2.170597 2.442482 2.744281 3.432026 7 H 2.156861 2.463505 3.395651 3.787383 4.289914 8 H 2.150076 3.082899 2.739386 2.598825 3.807399 9 C 2.908792 3.603318 2.733080 2.780786 3.528900 10 H 3.603285 4.459233 3.257547 2.922768 4.097489 11 C 2.733098 3.257603 2.115328 2.418570 2.542645 12 H 2.781004 2.923031 2.418725 3.091927 2.564012 13 H 3.528898 4.097540 2.542629 2.563849 2.706466 14 C 2.619732 3.148064 3.134286 3.406422 4.038410 15 H 3.497559 4.058048 4.075323 4.175719 5.045905 16 H 2.821006 2.958339 3.507770 4.052888 4.231775 6 7 8 9 10 6 C 0.000000 7 H 1.092264 0.000000 8 H 1.092000 1.794632 0.000000 9 C 2.619806 3.497607 2.821181 0.000000 10 H 3.148094 4.058074 2.958476 1.090519 0.000000 11 C 3.134371 4.075379 3.507933 1.375905 2.120552 12 H 3.406691 4.175957 4.053198 2.139049 3.084391 13 H 4.038450 5.045930 4.231879 2.141656 2.453973 14 C 1.824082 2.355710 2.319272 1.442706 2.170598 15 H 2.355723 2.607831 2.544537 2.156869 2.463533 16 H 2.319196 2.544438 3.128905 2.150062 3.082902 11 12 13 14 15 11 C 0.000000 12 H 1.086560 0.000000 13 H 1.088499 1.824448 0.000000 14 C 2.442499 2.744420 3.432025 0.000000 15 H 3.395670 3.787494 4.289912 1.092264 0.000000 16 H 2.739362 2.598914 3.807389 1.091994 1.794637 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): 4.5139765 4.0603518 2.4546751 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6405704402 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000030 0.000014 Rot= 1.000000 0.000002 0.000071 -0.000032 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562255909 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-01 1.44D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.41D-02 3.85D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-05 2.48D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.26D-07 7.74D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-10 1.49D-06. 26 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.30D-14 4.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 251 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 -0.000608534 -0.001623668 0.001061922 2 1 0.000093689 -0.000102207 -0.000136565 3 6 0.008025783 -0.006222818 -0.014978230 4 1 -0.000493974 0.000202888 0.000182453 5 1 0.000306118 -0.000339990 -0.000657557 6 6 -0.006763073 0.007335426 0.012679008 7 1 -0.000042833 0.000057703 0.000475534 8 1 -0.000247749 -0.000003201 -0.000109596 9 6 0.000605372 -0.001858209 0.000546351 10 1 -0.000093649 0.000038791 0.000165461 11 6 -0.008026117 0.007442039 0.014424296 12 1 0.000494602 -0.000008576 -0.000272725 13 1 -0.000306208 0.000284160 0.000684840 14 6 0.006765580 -0.004957736 -0.013786474 15 1 0.000042905 -0.000326030 -0.000351654 16 1 0.000248088 0.000081426 0.000072935 ------------------------------------------------------------------- Cartesian Forces: Max 0.014978230 RMS 0.004972699 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 = 0.000007506 at pt 28 Maximum DWI gradient std dev = 0.011632911 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 = 0.32389 NET REACTION COORDINATE UP TO THIS POINT = 0.97174 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105475 -0.622583 -1.309634 2 1 0 -0.775190 -0.884226 -1.897164 3 6 0 0.526227 -1.498860 -0.348051 4 1 0 1.477690 -1.354775 0.155228 5 1 0 0.156383 -2.522064 -0.326934 6 6 0 0.445555 0.787571 -1.215008 7 1 0 0.141267 1.397362 -2.069611 8 1 0 1.492432 0.986192 -0.971692 9 6 0 -0.105510 0.598525 1.320807 10 1 0 0.775196 0.877253 1.900366 11 6 0 -0.527915 -0.701009 1.369187 12 1 0 -1.479564 -0.991254 0.933892 13 1 0 -0.159280 -1.378034 2.137254 14 6 0 -0.443833 1.436878 0.182455 15 1 0 -0.138338 2.482845 0.268526 16 1 0 -1.490572 1.380486 -0.126974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090513 0.000000 3 C 1.367309 2.114523 0.000000 4 H 2.136563 3.083698 1.085971 0.000000 5 H 2.139233 2.452745 1.088199 1.827812 0.000000 6 C 1.453666 2.179555 2.446607 2.744539 3.438892 7 H 2.158477 2.464808 3.391174 3.782881 4.289412 8 H 2.150816 3.081731 2.738241 2.598133 3.809016 9 C 2.907721 3.605879 2.753761 2.771368 3.538604 10 H 3.605847 4.464050 3.280744 2.919068 4.110859 11 C 2.753800 3.280818 2.167184 2.433836 2.580956 12 H 2.771583 2.919328 2.433976 3.079580 2.570872 13 H 3.538621 4.110927 2.580942 2.570727 2.735082 14 C 2.601816 3.134029 3.137038 3.389148 4.036454 15 H 3.491950 4.053759 4.083600 4.165538 5.048817 16 H 2.821052 2.962138 3.522354 4.046216 4.240559 6 7 8 9 10 6 C 0.000000 7 H 1.093061 0.000000 8 H 1.092979 1.788891 0.000000 9 C 2.601878 3.491987 2.821215 0.000000 10 H 3.134048 4.053776 2.962265 1.090514 0.000000 11 C 3.137129 4.083662 3.522522 1.367317 2.114512 12 H 3.389406 4.165767 4.046517 2.136615 3.083721 13 H 4.036500 5.048848 4.240668 2.139220 2.452689 14 C 1.779188 2.327167 2.298760 1.453666 2.179549 15 H 2.327178 2.592940 2.537227 2.158480 2.464827 16 H 2.298684 2.537129 3.125272 2.150797 3.081729 11 12 13 14 15 11 C 0.000000 12 H 1.085983 0.000000 13 H 1.088201 1.827793 0.000000 14 C 2.446623 2.744672 3.438887 0.000000 15 H 3.391187 3.782984 4.289402 1.093061 0.000000 16 H 2.738216 2.598213 3.809003 1.092972 1.788897 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): 4.5130056 4.0494287 2.4501347 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6235015251 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000021 0.000010 Rot= 1.000000 0.000002 0.000097 -0.000045 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.565818998 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-01 1.31D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-02 3.50D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.26D-05 2.23D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-07 8.14D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-10 1.72D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.26D-14 4.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 248 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 -0.000912268 -0.001493530 0.001152289 2 1 0.000148954 -0.000103114 -0.000236815 3 6 0.009723717 -0.007687182 -0.017872852 4 1 -0.000560889 0.000193207 0.000176578 5 1 0.000484044 -0.000488457 -0.000975875 6 6 -0.007676992 0.008083478 0.014238206 7 1 -0.000060500 0.000097965 0.000572950 8 1 -0.000301471 0.000024464 -0.000000961 9 6 0.000913898 -0.001846789 0.000384014 10 1 -0.000148763 0.000114768 0.000230594 11 6 -0.009725575 0.008709341 0.017411545 12 1 0.000561641 -0.000010222 -0.000261877 13 1 -0.000484504 0.000431817 0.001003972 14 6 0.007677213 -0.005667167 -0.015359164 15 1 0.000060176 -0.000374517 -0.000444713 16 1 0.000301319 0.000015939 -0.000017891 ------------------------------------------------------------------- Cartesian Forces: Max 0.017872852 RMS 0.005798883 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 = 0.000008255 at pt 28 Maximum DWI gradient std dev = 0.009195685 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32388 NET REACTION COORDINATE UP TO THIS POINT = 1.29563 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104324 -0.624313 -1.308230 2 1 0 -0.772795 -0.885587 -1.901191 3 6 0 0.537925 -1.508382 -0.370191 4 1 0 1.472683 -1.351830 0.159017 5 1 0 0.164172 -2.529781 -0.342514 6 6 0 0.436388 0.797036 -1.198153 7 1 0 0.140274 1.399327 -2.061850 8 1 0 1.489443 0.986735 -0.970918 9 6 0 -0.104355 0.596331 1.321205 10 1 0 0.772807 0.879458 1.903989 11 6 0 -0.539615 -0.690221 1.390755 12 1 0 -1.474551 -0.992244 0.929189 13 1 0 -0.167078 -1.371089 2.153219 14 6 0 -0.434668 1.430102 0.164355 15 1 0 -0.137350 2.478184 0.262019 16 1 0 -1.487587 1.380236 -0.127884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090507 0.000000 3 C 1.359965 2.109461 0.000000 4 H 2.134127 3.082858 1.085515 0.000000 5 H 2.137053 2.451685 1.087986 1.830657 0.000000 6 C 1.463768 2.188060 2.451690 2.744711 3.445857 7 H 2.159712 2.465834 3.387419 3.778416 4.288890 8 H 2.151234 3.080376 2.737128 2.597290 3.810134 9 C 2.906449 3.609257 2.775457 2.762799 3.551429 10 H 3.609230 4.470309 3.305879 2.917773 4.127968 11 C 2.775522 3.305973 2.220678 2.450357 2.623646 12 H 2.763017 2.918028 2.450478 3.067353 2.581987 13 H 3.551473 4.128056 2.623637 2.581865 2.771457 14 C 2.584500 3.121414 3.141077 3.373005 4.036855 15 H 3.485624 4.049471 4.092480 4.155938 5.053324 16 H 2.818797 2.964709 3.536315 4.038526 4.250013 6 7 8 9 10 6 C 0.000000 7 H 1.093806 0.000000 8 H 1.093868 1.783430 0.000000 9 C 2.584541 3.485643 2.818942 0.000000 10 H 3.121418 4.049474 2.964821 1.090508 0.000000 11 C 3.141172 4.092547 3.536489 1.359965 2.109443 12 H 3.373247 4.156151 4.038815 2.134172 3.082875 13 H 4.036908 5.053363 4.250132 2.137036 2.451624 14 C 1.736645 2.299455 2.277634 1.463757 2.188043 15 H 2.299464 2.577087 2.528044 2.159707 2.465842 16 H 2.277559 2.527948 3.119015 2.151209 3.080368 11 12 13 14 15 11 C 0.000000 12 H 1.085526 0.000000 13 H 1.087987 1.830644 0.000000 14 C 2.451702 2.744830 3.445847 0.000000 15 H 3.387425 3.778504 4.288872 1.093805 0.000000 16 H 2.737099 2.597352 3.810114 1.093860 1.783438 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): 4.5119485 4.0333738 2.4437428 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5800032348 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000008 0.000004 Rot= 1.000000 0.000001 0.000124 -0.000057 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.569777410 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.84D-02 1.19D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-02 3.17D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.82D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-07 8.19D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-10 1.84D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.12D-14 4.42D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 249 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 -0.001164404 -0.001133057 0.001062844 2 1 0.000204838 -0.000078875 -0.000345115 3 6 0.010774180 -0.008643750 -0.019493827 4 1 -0.000582678 0.000122833 0.000106373 5 1 0.000682850 -0.000628898 -0.001323514 6 6 -0.007660097 0.007818947 0.014152208 7 1 -0.000072277 0.000135158 0.000622800 8 1 -0.000337873 0.000043045 0.000129634 9 6 0.001170662 -0.001548797 0.000167000 10 1 -0.000204273 0.000212977 0.000281773 11 6 -0.010776963 0.009328048 0.019185759 12 1 0.000583157 -0.000002190 -0.000162739 13 1 -0.000683535 0.000606801 0.001335620 14 6 0.007657490 -0.005771753 -0.015098300 15 1 0.000071673 -0.000388586 -0.000504735 16 1 0.000337251 -0.000071901 -0.000115783 ------------------------------------------------------------------- Cartesian Forces: Max 0.019493827 RMS 0.006118645 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 = 0.000008013 at pt 28 Maximum DWI gradient std dev = 0.008041488 at pt 25 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 = 0.32385 NET REACTION COORDINATE UP TO THIS POINT = 1.61947 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102967 -0.625507 -1.307077 2 1 0 -0.769771 -0.886491 -1.906586 3 6 0 0.550197 -1.518508 -0.393003 4 1 0 1.467726 -1.350190 0.161439 5 1 0 0.174505 -2.538960 -0.362479 6 6 0 0.427966 0.805486 -1.182623 7 1 0 0.139280 1.401593 -2.053914 8 1 0 1.485927 0.987339 -0.968518 9 6 0 -0.102990 0.594673 1.321361 10 1 0 0.769793 0.882996 1.908145 11 6 0 -0.551890 -0.679314 1.413215 12 1 0 -1.469592 -0.993037 0.926368 13 1 0 -0.177420 -1.361740 2.173127 14 6 0 -0.426250 1.423685 0.147888 15 1 0 -0.136365 2.473583 0.255173 16 1 0 -1.484080 1.378785 -0.129881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090502 0.000000 3 C 1.353882 2.105396 0.000000 4 H 2.131730 3.081904 1.085171 0.000000 5 H 2.135108 2.450832 1.087841 1.833053 0.000000 6 C 1.472703 2.195787 2.457517 2.744912 3.452854 7 H 2.160606 2.466456 3.384445 3.774237 4.288374 8 H 2.151388 3.078861 2.736070 2.596377 3.810760 9 C 2.905158 3.613596 2.798434 2.755913 3.568189 10 H 3.613571 4.478115 3.333276 2.919797 4.149685 11 C 2.798521 3.333387 2.276239 2.468980 2.671895 12 H 2.756139 2.920056 2.469090 3.056225 2.598857 13 H 3.568260 4.149795 2.671896 2.598755 2.817622 14 C 2.568304 3.110592 3.146826 3.358827 4.040290 15 H 3.478831 4.045306 4.102230 4.147666 5.060012 16 H 2.814551 2.966208 3.549905 4.030550 4.260720 6 7 8 9 10 6 C 0.000000 7 H 1.094454 0.000000 8 H 1.094620 1.778525 0.000000 9 C 2.568325 3.478835 2.814674 0.000000 10 H 3.110579 4.045294 2.966298 1.090503 0.000000 11 C 3.146923 4.102300 3.550081 1.353880 2.105378 12 H 3.359056 4.147867 4.030828 2.131770 3.081921 13 H 4.040349 5.060058 4.260848 2.135087 2.450769 14 C 1.697679 2.273377 2.256808 1.472684 2.195762 15 H 2.273384 2.560669 2.517573 2.160596 2.466456 16 H 2.256736 2.517483 3.110866 2.151359 3.078848 11 12 13 14 15 11 C 0.000000 12 H 1.085182 0.000000 13 H 1.087842 1.833046 0.000000 14 C 2.457528 2.745021 3.452840 0.000000 15 H 3.384447 3.774315 4.288349 1.094454 0.000000 16 H 2.736036 2.596423 3.810733 1.094612 1.778535 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): 4.5110026 4.0105216 2.4350122 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4907876059 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000010 -0.000004 Rot= 1.000000 0.000000 0.000148 -0.000069 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573829897 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.48D-02 1.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-02 2.90D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.46D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-07 7.94D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-10 1.87D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.90D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 249 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 -0.001296127 -0.000716997 0.000798697 2 1 0.000253933 -0.000035260 -0.000444760 3 6 0.011167403 -0.009049090 -0.019992558 4 1 -0.000547690 -0.000000924 -0.000019811 5 1 0.000875970 -0.000742623 -0.001664116 6 6 -0.006778042 0.006697877 0.012610094 7 1 -0.000066670 0.000157093 0.000608974 8 1 -0.000333114 0.000040507 0.000241204 9 6 0.001304123 -0.001079563 0.000026400 10 1 -0.000252823 0.000316968 0.000312806 11 6 -0.011169965 0.009443062 0.019812569 12 1 0.000547999 0.000014123 0.000013026 13 1 -0.000876632 0.000793369 0.001641886 14 6 0.006773446 -0.005316154 -0.013246660 15 1 0.000065967 -0.000363803 -0.000512305 16 1 0.000332219 -0.000158584 -0.000185445 ------------------------------------------------------------------- Cartesian Forces: Max 0.019992558 RMS 0.006000620 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= -0.0015071673 Current lowest Hessian eigenvalue = 0.0002425336 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006943 at pt 28 Maximum DWI gradient std dev = 0.007479877 at pt 36 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 = 0.32378 NET REACTION COORDINATE UP TO THIS POINT = 1.94325 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101491 -0.626252 -1.306317 2 1 0 -0.766075 -0.886800 -1.913468 3 6 0 0.563051 -1.529218 -0.416666 4 1 0 1.463254 -1.350414 0.161904 5 1 0 0.187718 -2.549752 -0.387688 6 6 0 0.420692 0.812569 -1.168988 7 1 0 0.138528 1.404006 -2.046235 8 1 0 1.482351 0.987709 -0.964800 9 6 0 -0.101505 0.593602 1.321437 10 1 0 0.766115 0.888052 1.912811 11 6 0 -0.564745 -0.668139 1.436661 12 1 0 -1.465119 -0.993540 0.926228 13 1 0 -0.190642 -1.349431 2.197643 14 6 0 -0.418982 1.417834 0.133686 15 1 0 -0.135623 2.469275 0.248384 16 1 0 -1.480516 1.376179 -0.132547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090499 0.000000 3 C 1.349023 2.102306 0.000000 4 H 2.129432 3.080911 1.084933 0.000000 5 H 2.133346 2.450129 1.087752 1.835063 0.000000 6 C 1.480188 2.202391 2.463782 2.745306 3.459756 7 H 2.161203 2.466522 3.382236 3.770625 4.287820 8 H 2.151343 3.077202 2.735047 2.595505 3.810874 9 C 2.904194 3.619096 2.822942 2.751761 3.589629 10 H 3.619064 4.487552 3.363167 2.926160 4.176762 11 C 2.823040 3.363289 2.334139 2.490640 2.726705 12 H 2.751985 2.926419 2.490740 3.047445 2.622983 13 H 3.589717 4.176887 2.726718 2.622901 2.875390 14 C 2.553975 3.102040 3.154741 3.347657 4.047426 15 H 3.472118 4.041573 4.113196 4.141728 5.069494 16 H 2.808952 2.967015 3.563456 4.023281 4.273293 6 7 8 9 10 6 C 0.000000 7 H 1.094978 0.000000 8 H 1.095211 1.774448 0.000000 9 C 2.553987 3.472115 2.809057 0.000000 10 H 3.102015 4.041549 2.967081 1.090500 0.000000 11 C 3.154836 4.113265 3.563629 1.349022 2.102294 12 H 3.347871 4.141914 4.023545 2.129473 3.080932 13 H 4.047490 5.069544 4.273427 2.133322 2.450071 14 C 1.663838 2.250126 2.237576 1.480169 2.202364 15 H 2.250133 2.544648 2.506929 2.161193 2.466519 16 H 2.237511 2.506847 3.101956 2.151316 3.077191 11 12 13 14 15 11 C 0.000000 12 H 1.084943 0.000000 13 H 1.087752 1.835061 0.000000 14 C 2.463793 2.745405 3.459742 0.000000 15 H 3.382235 3.770692 4.287792 1.094977 0.000000 16 H 2.735011 2.595536 3.810841 1.095203 1.774459 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): 4.5104671 3.9790180 2.4233953 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3317415141 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000029 -0.000013 Rot= 1.000000 0.000000 0.000169 -0.000079 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.577742250 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.18D-02 1.00D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-02 2.69D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.18D-05 1.52D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-07 7.49D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.58D-11 1.84D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.61D-14 3.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 248 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 -0.001259478 -0.000409559 0.000369997 2 1 0.000289733 0.000015654 -0.000521032 3 6 0.010953323 -0.008938086 -0.019599657 4 1 -0.000456444 -0.000157087 -0.000180082 5 1 0.001033468 -0.000808171 -0.001951824 6 6 -0.005289316 0.005051653 0.010101208 7 1 -0.000036039 0.000153293 0.000530339 8 1 -0.000282018 0.000011907 0.000303532 9 6 0.001265459 -0.000553043 0.000077179 10 1 -0.000288339 0.000407953 0.000323635 11 6 -0.010954336 0.009211352 0.019469913 12 1 0.000457171 0.000035873 0.000234651 13 1 -0.001034047 0.000970268 0.001876811 14 6 0.005284391 -0.004461401 -0.010372115 15 1 0.000035365 -0.000306159 -0.000458768 16 1 0.000281107 -0.000224447 -0.000203786 ------------------------------------------------------------------- Cartesian Forces: Max 0.019599657 RMS 0.005582596 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 = 0.000005286 at pt 33 Maximum DWI gradient std dev = 0.007314872 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32368 NET REACTION COORDINATE UP TO THIS POINT = 2.26693 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100045 -0.626723 -1.306161 2 1 0 -0.761733 -0.886450 -1.921846 3 6 0 0.576350 -1.540377 -0.441190 4 1 0 1.459797 -1.353032 0.159806 5 1 0 0.203851 -2.562063 -0.418564 6 6 0 0.414949 0.817983 -1.157766 7 1 0 0.138375 1.406276 -2.039390 8 1 0 1.479227 0.987488 -0.960271 9 6 0 -0.100055 0.593172 1.321704 10 1 0 0.761791 0.894677 1.917947 11 6 0 -0.578043 -0.656600 1.461001 12 1 0 -1.461652 -0.993629 0.929549 13 1 0 -0.206784 -1.333785 2.226963 14 6 0 -0.413245 1.412749 0.122316 15 1 0 -0.135480 2.465510 0.242239 16 1 0 -1.477405 1.372572 -0.135285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090499 0.000000 3 C 1.345290 2.100102 0.000000 4 H 2.127324 3.079963 1.084792 0.000000 5 H 2.131700 2.449467 1.087708 1.836754 0.000000 6 C 1.486055 2.207598 2.470100 2.746091 3.466366 7 H 2.161522 2.465887 3.380655 3.767810 4.287082 8 H 2.151153 3.075414 2.733996 2.594799 3.810425 9 C 2.904110 3.625978 2.849096 2.751519 3.616130 10 H 3.625939 4.498616 3.395497 2.937766 4.209469 11 C 2.849190 3.395619 2.394163 2.516132 2.788353 12 H 2.751712 2.937998 2.516210 3.042456 2.655427 13 H 3.616220 4.209596 2.788372 2.655372 2.945522 14 C 2.542333 3.096184 3.165090 3.340545 4.058631 15 H 3.466254 4.038699 4.125640 4.139199 5.082154 16 H 2.802941 2.967687 3.577256 4.017854 4.288148 6 7 8 9 10 6 C 0.000000 7 H 1.095372 0.000000 8 H 1.095639 1.771373 0.000000 9 C 2.542349 3.466256 2.803038 0.000000 10 H 3.096158 4.038675 2.967737 1.090500 0.000000 11 C 3.165181 4.125706 3.577422 1.345291 2.100099 12 H 3.340726 4.139351 4.018085 2.127362 3.079988 13 H 4.058700 5.082207 4.288286 2.131677 2.449422 14 C 1.636539 2.230985 2.221326 1.486044 2.207578 15 H 2.230993 2.530376 2.497570 2.161515 2.465889 16 H 2.221270 2.497498 3.093633 2.151133 3.075409 11 12 13 14 15 11 C 0.000000 12 H 1.084801 0.000000 13 H 1.087708 1.836758 0.000000 14 C 2.470111 2.746168 3.466355 0.000000 15 H 3.380653 3.767859 4.287056 1.095372 0.000000 16 H 2.733957 2.594807 3.810388 1.095632 1.771384 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): 4.5107426 3.9375557 2.4085054 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0808029895 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000046 -0.000022 Rot= 1.000000 -0.000001 0.000181 -0.000084 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.581377463 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.95D-02 9.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.47D-03 2.52D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.95D-05 1.29D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-07 6.91D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.06D-11 1.76D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.24D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 248 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 -0.001047725 -0.000298785 -0.000192094 2 1 0.000307870 0.000059774 -0.000564854 3 6 0.010246891 -0.008428191 -0.018582671 4 1 -0.000323587 -0.000313469 -0.000343031 5 1 0.001130078 -0.000809693 -0.002142033 6 6 -0.003617214 0.003315698 0.007343422 7 1 0.000015442 0.000123687 0.000410453 8 1 -0.000201885 -0.000035785 0.000310989 9 6 0.001050119 -0.000050686 0.000360955 10 1 -0.000306807 0.000470123 0.000319060 11 6 -0.010245677 0.008763266 0.018421646 12 1 0.000324730 0.000059811 0.000458322 13 1 -0.001130623 0.001113782 0.001999815 14 6 0.003613327 -0.003474941 -0.007268479 15 1 -0.000016056 -0.000233715 -0.000359074 16 1 0.000201116 -0.000260876 -0.000172426 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582671 RMS 0.005033343 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 = 0.000003488 at pt 33 Maximum DWI gradient std dev = 0.006860049 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32361 NET REACTION COORDINATE UP TO THIS POINT = 2.59054 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098833 -0.627149 -1.306855 2 1 0 -0.756864 -0.885495 -1.931545 3 6 0 0.589796 -1.551745 -0.466358 4 1 0 1.457835 -1.358318 0.154734 5 1 0 0.222461 -2.575467 -0.454679 6 6 0 0.410893 0.821637 -1.149118 7 1 0 0.139137 1.408093 -2.033812 8 1 0 1.476927 0.986394 -0.955471 9 6 0 -0.098840 0.593422 1.322492 10 1 0 0.756934 0.902705 1.923486 11 6 0 -0.591487 -0.644703 1.485913 12 1 0 -1.459674 -0.993159 0.936816 13 1 0 -0.225402 -1.314851 2.260486 14 6 0 -0.409194 1.408494 0.113948 15 1 0 -0.136251 2.462422 0.237256 16 1 0 -1.475116 1.368194 -0.137534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090503 0.000000 3 C 1.342519 2.098608 0.000000 4 H 2.125497 3.079125 1.084739 0.000000 5 H 2.130125 2.448717 1.087695 1.838202 0.000000 6 C 1.490384 2.211368 2.476108 2.747421 3.472473 7 H 2.161551 2.464513 3.379445 3.765864 4.285949 8 H 2.150845 3.073518 2.732834 2.594339 3.809374 9 C 2.905569 3.634412 2.876794 2.756118 3.647387 10 H 3.634371 4.511154 3.429812 2.954991 4.247236 11 C 2.876873 3.429920 2.455507 2.545782 2.855917 12 H 2.756260 2.955170 2.545828 3.042508 2.696207 13 H 3.647463 4.247343 2.855932 2.696177 3.026856 14 C 2.533893 3.093106 3.177696 3.338070 4.073607 15 H 3.461935 4.037005 4.139535 4.140770 5.097821 16 H 2.797503 2.968751 3.591383 4.015158 4.305208 6 7 8 9 10 6 C 0.000000 7 H 1.095658 0.000000 8 H 1.095935 1.769275 0.000000 9 C 2.533923 3.461950 2.797603 0.000000 10 H 3.093091 4.036992 2.968802 1.090504 0.000000 11 C 3.177783 4.139595 3.591541 1.342520 2.098613 12 H 3.338208 4.140875 4.015346 2.125525 3.079150 13 H 4.073678 5.097874 4.305349 2.130108 2.448695 14 C 1.616255 2.216651 2.208909 1.490383 2.211358 15 H 2.216658 2.518968 2.490703 2.161549 2.464522 16 H 2.208859 2.490638 3.086965 2.150833 3.073521 11 12 13 14 15 11 C 0.000000 12 H 1.084748 0.000000 13 H 1.087695 1.838210 0.000000 14 C 2.476113 2.747464 3.472465 0.000000 15 H 3.379439 3.765883 4.285930 1.095658 0.000000 16 H 2.732789 2.594313 3.809333 1.095927 1.769283 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): 4.5122830 3.8863218 2.3904095 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7302263528 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000060 -0.000029 Rot= 1.000000 -0.000001 0.000183 -0.000085 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.584690679 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.78D-02 8.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.01D-03 2.39D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.74D-05 1.08D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 6.29D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.45D-11 1.67D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.74D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 246 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 -0.000709156 -0.000362781 -0.000815610 2 1 0.000307938 0.000088040 -0.000576308 3 6 0.009226888 -0.007689102 -0.017212600 4 1 -0.000177151 -0.000437962 -0.000478977 5 1 0.001154368 -0.000748874 -0.002209519 6 6 -0.002175650 0.001858434 0.005002269 7 1 0.000071596 0.000081723 0.000289877 8 1 -0.000121875 -0.000086127 0.000283640 9 6 0.000709550 0.000386159 0.000812911 10 1 -0.000307496 0.000497440 0.000305456 11 6 -0.009224166 0.008193303 0.016972671 12 1 0.000177808 0.000083639 0.000641570 13 1 -0.001154849 0.001204141 0.001996506 14 6 0.002173083 -0.002626777 -0.004645781 15 1 -0.000072169 -0.000168698 -0.000249432 16 1 0.000121282 -0.000272559 -0.000116674 ------------------------------------------------------------------- Cartesian Forces: Max 0.017212600 RMS 0.004485072 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 = 0.000001888 at pt 33 Maximum DWI gradient std dev = 0.006080699 at pt 47 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 = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 2.91417 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098039 -0.627737 -1.308592 2 1 0 -0.751647 -0.884080 -1.942265 3 6 0 0.603056 -1.563071 -0.491864 4 1 0 1.457608 -1.366133 0.146636 5 1 0 0.242703 -2.589332 -0.494812 6 6 0 0.408343 0.823721 -1.142672 7 1 0 0.140914 1.409323 -2.029513 8 1 0 1.475522 0.984358 -0.950722 9 6 0 -0.098045 0.594365 1.324076 10 1 0 0.751722 0.911815 1.929338 11 6 0 -0.604742 -0.632519 1.511012 12 1 0 -1.459442 -0.992005 0.947982 13 1 0 -0.245652 -1.293148 2.296950 14 6 0 -0.406647 1.404908 0.108199 15 1 0 -0.138038 2.459931 0.233544 16 1 0 -1.473720 1.363247 -0.139036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090513 0.000000 3 C 1.340499 2.097597 0.000000 4 H 2.123993 3.078423 1.084770 0.000000 5 H 2.128619 2.447803 1.087692 1.839474 0.000000 6 C 1.493503 2.213935 2.481581 2.749315 3.477943 7 H 2.161291 2.462514 3.378323 3.764633 4.284263 8 H 2.150438 3.071563 2.731510 2.594095 3.807750 9 C 2.909111 3.644445 2.905807 2.765859 3.682443 10 H 3.644409 4.524894 3.465455 2.977474 4.288780 11 C 2.905872 3.465543 2.517184 2.579342 2.927560 12 H 2.765965 2.977609 2.579374 3.048165 2.744159 13 H 3.682503 4.288860 2.927567 2.744134 3.116491 14 C 2.528567 3.092393 3.191939 3.339999 4.091360 15 H 3.459423 4.036467 4.154513 4.146373 5.115713 16 H 2.793261 2.970438 3.605665 4.015446 4.323836 6 7 8 9 10 6 C 0.000000 7 H 1.095872 0.000000 8 H 1.096139 1.767926 0.000000 9 C 2.528612 3.459454 2.793370 0.000000 10 H 3.092397 4.036472 2.970505 1.090514 0.000000 11 C 3.192024 4.154569 3.605819 1.340497 2.097608 12 H 3.340107 4.146444 4.015608 2.124010 3.078446 13 H 4.091436 5.115767 4.323986 2.128610 2.447806 14 C 1.602081 2.206729 2.200167 1.493510 2.213935 15 H 2.206736 2.510581 2.486639 2.161295 2.462530 16 H 2.200122 2.486579 3.082275 2.150432 3.071572 11 12 13 14 15 11 C 0.000000 12 H 1.084778 0.000000 13 H 1.087693 1.839480 0.000000 14 C 2.481580 2.749328 3.477939 0.000000 15 H 3.378312 3.764624 4.284254 1.095872 0.000000 16 H 2.731458 2.594036 3.807705 1.096133 1.767931 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): 4.5154991 3.8271182 2.3696706 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2925656257 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.51D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000071 -0.000033 Rot= 1.000000 -0.000001 0.000174 -0.000081 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.587689137 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.66D-02 8.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.65D-03 2.40D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.81D-11 1.59D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.15D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 247 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 -0.000327386 -0.000506870 -0.001405667 2 1 0.000293644 0.000101031 -0.000563003 3 6 0.008086198 -0.006871985 -0.015704155 4 1 -0.000046853 -0.000514406 -0.000573327 5 1 0.001112805 -0.000647894 -0.002161807 6 6 -0.001158817 0.000822666 0.003377403 7 1 0.000116019 0.000044947 0.000200595 8 1 -0.000062227 -0.000124346 0.000249385 9 6 0.000328011 0.000744587 0.001301544 10 1 -0.000293470 0.000495588 0.000286907 11 6 -0.008083615 0.007565906 0.015376987 12 1 0.000046542 0.000106405 0.000762253 13 1 -0.001113197 0.001233232 0.001888993 14 6 0.001157166 -0.002053511 -0.002806657 15 1 -0.000116551 -0.000124240 -0.000163799 16 1 0.000061729 -0.000271109 -0.000065651 ------------------------------------------------------------------- Cartesian Forces: Max 0.015704155 RMS 0.003991602 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 = 0.000000848 at pt 33 Maximum DWI gradient std dev = 0.005434236 at pt 71 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 = 0.32373 NET REACTION COORDINATE UP TO THIS POINT = 3.23790 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097774 -0.628600 -1.311457 2 1 0 -0.746253 -0.882328 -1.953719 3 6 0 0.615897 -1.574200 -0.517497 4 1 0 1.459075 -1.376047 0.135753 5 1 0 0.263668 -2.603076 -0.537519 6 6 0 0.406924 0.824569 -1.137749 7 1 0 0.143604 1.410064 -2.026102 8 1 0 1.474848 0.981503 -0.946022 9 6 0 -0.097779 0.595991 1.326594 10 1 0 0.746333 0.921698 1.935404 11 6 0 -0.617580 -0.620114 1.536047 12 1 0 -1.460923 -0.990078 0.962578 13 1 0 -0.266624 -1.269392 2.334997 14 6 0 -0.405230 1.401687 0.104376 15 1 0 -0.140736 2.457802 0.230777 16 1 0 -1.473054 1.357805 -0.139883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090532 0.000000 3 C 1.339023 2.096872 0.000000 4 H 2.122789 3.077843 1.084873 0.000000 5 H 2.127217 2.446740 1.087682 1.840623 0.000000 6 C 1.495810 2.215653 2.486458 2.751643 3.482750 7 H 2.160780 2.460111 3.377096 3.763840 4.282007 8 H 2.149955 3.069627 2.730027 2.593940 3.805658 9 C 2.914992 3.656009 2.935939 2.780437 3.720161 10 H 3.655976 4.539560 3.501892 3.004393 4.332707 11 C 2.935998 3.501968 2.578524 2.616248 3.001402 12 H 2.780547 3.004523 2.616296 3.059248 2.797548 13 H 3.720219 4.332776 3.001412 2.797515 3.211117 14 C 2.525799 3.093344 3.207075 3.345507 4.110666 15 H 3.458505 4.036725 4.170066 4.155337 5.134814 16 H 2.790322 2.972615 3.619801 4.018371 4.343144 6 7 8 9 10 6 C 0.000000 7 H 1.096044 0.000000 8 H 1.096289 1.767045 0.000000 9 C 2.525858 3.458547 2.790440 0.000000 10 H 3.093365 4.036746 2.972697 1.090532 0.000000 11 C 3.207164 4.170123 3.619958 1.339020 2.096886 12 H 3.345619 4.155405 4.018537 2.122801 3.077866 13 H 4.110755 5.134876 4.343309 2.127214 2.446759 14 C 1.592336 2.200051 2.194216 1.495823 2.215660 15 H 2.200057 2.504418 2.484840 2.160787 2.460135 16 H 2.194173 2.484781 3.079219 2.149953 3.069640 11 12 13 14 15 11 C 0.000000 12 H 1.084881 0.000000 13 H 1.087682 1.840625 0.000000 14 C 2.486454 2.751642 3.482749 0.000000 15 H 3.377081 3.763815 4.282005 1.096045 0.000000 16 H 2.729971 2.593863 3.805610 1.096283 1.767046 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): 4.5206963 3.7623875 2.3470551 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7923604287 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.54D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000081 -0.000037 Rot= 1.000000 -0.000001 0.000159 -0.000074 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.590392575 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.57D-02 8.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.37D-03 2.47D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.33D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-07 5.79D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.19D-11 1.51D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.58D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 247 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 0.000023660 -0.000643286 -0.001886087 2 1 0.000270222 0.000105242 -0.000533747 3 6 0.006965347 -0.006065185 -0.014186957 4 1 0.000051115 -0.000545683 -0.000626895 5 1 0.001024128 -0.000534103 -0.002030270 6 6 -0.000525394 0.000152516 0.002397286 7 1 0.000143437 0.000022326 0.000149805 8 1 -0.000025407 -0.000146015 0.000224662 9 6 -0.000021999 0.001022256 0.001712576 10 1 -0.000269847 0.000475508 0.000264402 11 6 -0.006964447 0.006925466 0.013784833 12 1 -0.000051916 0.000127082 0.000821899 13 1 -0.001024290 0.001206894 0.001717939 14 6 0.000524302 -0.001736850 -0.001662534 15 1 -0.000143845 -0.000100078 -0.000113667 16 1 0.000024935 -0.000266090 -0.000033246 ------------------------------------------------------------------- Cartesian Forces: Max 0.014186957 RMS 0.003554288 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 = 0.000000308 at pt 26 Maximum DWI gradient std dev = 0.005289113 at pt 71 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 = 0.32382 NET REACTION COORDINATE UP TO THIS POINT = 3.56173 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098069 -0.629756 -1.315436 2 1 0 -0.740816 -0.880287 -1.965689 3 6 0 0.628214 -1.585067 -0.543169 4 1 0 1.462038 -1.387572 0.122432 5 1 0 0.284618 -2.616311 -0.581597 6 6 0 0.406297 0.824477 -1.133702 7 1 0 0.147058 1.410529 -2.023072 8 1 0 1.474693 0.977997 -0.941161 9 6 0 -0.098071 0.598276 1.330049 10 1 0 0.740909 0.932152 1.941573 11 6 0 -0.629896 -0.607512 1.560912 12 1 0 -1.463913 -0.987332 0.980000 13 1 0 -0.287578 -1.244246 2.373554 14 6 0 -0.404606 1.398528 0.101835 15 1 0 -0.144196 2.455787 0.228470 16 1 0 -1.472908 1.351825 -0.140336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090561 0.000000 3 C 1.337935 2.096311 0.000000 4 H 2.121830 3.077361 1.085031 0.000000 5 H 2.125964 2.445609 1.087658 1.841678 0.000000 6 C 1.497606 2.216820 2.490759 2.754201 3.486926 7 H 2.160072 2.457529 3.375681 3.763208 4.279277 8 H 2.149428 3.067793 2.728410 2.593705 3.803237 9 C 2.923204 3.668944 2.967056 2.799262 3.759576 10 H 3.668911 4.554902 3.538790 3.034867 4.377919 11 C 2.967121 3.538873 2.639244 2.655919 3.076029 12 H 2.799406 3.035030 2.655998 3.075192 2.854736 13 H 3.759651 4.378004 3.076054 2.854689 3.308004 14 C 2.524931 3.095269 3.222513 3.353676 4.130502 15 H 3.458744 4.037285 4.185755 4.166851 5.154248 16 H 2.788457 2.974927 3.633500 4.023339 4.362306 6 7 8 9 10 6 C 0.000000 7 H 1.096194 0.000000 8 H 1.096408 1.766418 0.000000 9 C 2.524999 3.458795 2.788578 0.000000 10 H 3.095299 4.037316 2.975012 1.090561 0.000000 11 C 3.222613 4.185820 3.633662 1.337931 2.096324 12 H 3.353815 4.166942 4.023528 2.121842 3.077383 13 H 4.130608 5.154325 4.362488 2.125960 2.445629 14 C 1.585449 2.195383 2.190080 1.497624 2.216833 15 H 2.195387 2.499367 2.484493 2.160081 2.457560 16 H 2.190042 2.484438 3.077243 2.149429 3.067811 11 12 13 14 15 11 C 0.000000 12 H 1.085038 0.000000 13 H 1.087658 1.841674 0.000000 14 C 2.490755 2.754203 3.486927 0.000000 15 H 3.375664 3.763179 4.279275 1.096196 0.000000 16 H 2.728354 2.593625 3.803188 1.096403 1.766416 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): 4.5280735 3.6942826 2.3232515 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2541432315 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.58D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000094 -0.000043 Rot= 1.000000 -0.000001 0.000142 -0.000066 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.592819083 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.50D-02 8.06D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.14D-03 2.52D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.12D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.58D-08 5.74D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.65D-11 1.45D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.10D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 247 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 0.000304001 -0.000730613 -0.002218965 2 1 0.000241732 0.000106527 -0.000494606 3 6 0.005937473 -0.005306777 -0.012729196 4 1 0.000116128 -0.000543626 -0.000647592 5 1 0.000908915 -0.000426056 -0.001850343 6 6 -0.000141739 -0.000268021 0.001847300 7 1 0.000158515 0.000012645 0.000127414 8 1 -0.000004365 -0.000154988 0.000212314 9 6 -0.000301621 0.001218626 0.001990722 10 1 -0.000241005 0.000446063 0.000237764 11 6 -0.005938674 0.006301415 0.012268094 12 1 -0.000116962 0.000144281 0.000834060 13 1 -0.000908669 0.001139353 0.001519652 14 6 0.000141070 -0.001587469 -0.000986527 15 1 -0.000158671 -0.000089266 -0.000091701 16 1 0.000003873 -0.000262094 -0.000018391 ------------------------------------------------------------------- Cartesian Forces: Max 0.012729196 RMS 0.003162965 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 = 0.000000040 at pt 18 Maximum DWI gradient std dev = 0.005507906 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32387 NET REACTION COORDINATE UP TO THIS POINT = 3.88560 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098898 -0.631164 -1.320445 2 1 0 -0.735459 -0.877927 -1.977987 3 6 0 0.639982 -1.595658 -0.568863 4 1 0 1.466276 -1.400299 0.107000 5 1 0 0.305009 -2.628821 -0.626175 6 6 0 0.406259 0.823650 -1.130065 7 1 0 0.151219 1.410918 -2.020019 8 1 0 1.474917 0.973951 -0.935873 9 6 0 -0.098893 0.601182 1.334356 10 1 0 0.735574 0.943053 1.947701 11 6 0 -0.641667 -0.594714 1.585585 12 1 0 -1.468180 -0.983747 0.999707 13 1 0 -0.307965 -1.218247 2.411881 14 6 0 -0.404570 1.395211 0.100122 15 1 0 -0.148357 2.453704 0.226209 16 1 0 -1.473142 1.345181 -0.140652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090598 0.000000 3 C 1.337123 2.095854 0.000000 4 H 2.121059 3.076959 1.085227 0.000000 5 H 2.124882 2.444503 1.087620 1.842648 0.000000 6 C 1.499066 2.217624 2.494519 2.756794 3.490517 7 H 2.159222 2.454950 3.374054 3.762516 4.276206 8 H 2.148888 3.066140 2.726665 2.593207 3.800600 9 C 2.933559 3.683015 2.999047 2.821717 3.799965 10 H 3.682974 4.570660 3.575931 3.068128 4.423630 11 C 2.999129 3.576038 2.699288 2.697889 3.150503 12 H 2.821906 3.068345 2.697998 3.095396 2.914440 13 H 3.800061 4.423744 3.150536 2.914371 3.405179 14 C 2.525408 3.097609 3.237889 3.363776 4.150162 15 H 3.459723 4.037689 4.201303 4.180262 5.173409 16 H 2.787322 2.976943 3.646531 4.029786 4.380667 6 7 8 9 10 6 C 0.000000 7 H 1.096333 0.000000 8 H 1.096508 1.765924 0.000000 9 C 2.525479 3.459778 2.787431 0.000000 10 H 3.097637 4.037719 2.977009 1.090598 0.000000 11 C 3.238003 4.201381 3.646695 1.337118 2.095864 12 H 3.363947 4.180385 4.029996 2.121069 3.076976 13 H 4.150283 5.173500 4.380852 2.124875 2.444515 14 C 1.580344 2.191837 2.187056 1.499085 2.217639 15 H 2.191838 2.494532 2.484979 2.159231 2.454982 16 H 2.187026 2.484933 3.075913 2.148894 3.066163 11 12 13 14 15 11 C 0.000000 12 H 1.085229 0.000000 13 H 1.087620 1.842641 0.000000 14 C 2.494517 2.756803 3.490520 0.000000 15 H 3.374034 3.762486 4.276198 1.096335 0.000000 16 H 2.726616 2.593135 3.800557 1.096504 1.765918 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): 4.5377290 3.6243939 2.2987823 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6967996300 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.61D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000107 -0.000049 Rot= 1.000000 -0.000001 0.000125 -0.000057 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594985889 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.45D-02 7.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.95D-03 2.55D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.92D-05 9.99D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.14D-08 5.65D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.20D-11 1.40D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.73D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 247 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 0.000502737 -0.000761222 -0.002399799 2 1 0.000210404 0.000107612 -0.000448780 3 6 0.005028139 -0.004609887 -0.011360740 4 1 0.000155032 -0.000520181 -0.000644695 5 1 0.000783613 -0.000332786 -0.001650818 6 6 0.000106852 -0.000529993 0.001539708 7 1 0.000168386 0.000010524 0.000120326 8 1 0.000008079 -0.000157078 0.000209176 9 6 -0.000500500 0.001337072 0.002128374 10 1 -0.000209364 0.000411647 0.000207062 11 6 -0.005030201 0.005706176 0.010854941 12 1 -0.000155972 0.000157042 0.000814038 13 1 -0.000783031 0.001046795 0.001319584 14 6 -0.000107398 -0.001520060 -0.000588193 15 1 -0.000168166 -0.000085173 -0.000085451 16 1 -0.000008611 -0.000260488 -0.000014732 ------------------------------------------------------------------- Cartesian Forces: Max 0.011360740 RMS 0.002809364 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 = 0.000000192 at pt 70 Maximum DWI gradient std dev = 0.005818829 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32390 NET REACTION COORDINATE UP TO THIS POINT = 4.20950 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100201 -0.632758 -1.326355 2 1 0 -0.730311 -0.875181 -1.990418 3 6 0 0.651214 -1.605973 -0.594584 4 1 0 1.471606 -1.413920 0.089710 5 1 0 0.324466 -2.640507 -0.670675 6 6 0 0.406727 0.822217 -1.126550 7 1 0 0.156163 1.411364 -2.016696 8 1 0 1.475460 0.969400 -0.929895 9 6 0 -0.100192 0.604657 1.339383 10 1 0 0.730453 0.954302 1.953611 11 6 0 -0.652904 -0.581716 1.610068 12 1 0 -1.473535 -0.979323 1.021292 13 1 0 -0.327408 -1.191783 2.449525 14 6 0 -0.405039 1.391599 0.098949 15 1 0 -0.153286 2.451454 0.223730 16 1 0 -1.473697 1.337704 -0.141026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090642 0.000000 3 C 1.336507 2.095477 0.000000 4 H 2.120426 3.076624 1.085443 0.000000 5 H 2.123974 2.443492 1.087573 1.843538 0.000000 6 C 1.500278 2.218171 2.497773 2.759269 3.493572 7 H 2.158272 2.452512 3.372211 3.761592 4.272910 8 H 2.148355 3.064737 2.724768 2.592262 3.797817 9 C 2.945762 3.697910 3.031785 2.847259 3.840802 10 H 3.697859 4.586524 3.613113 3.103532 4.469269 11 C 3.031889 3.613254 2.758680 2.741823 3.224231 12 H 2.847490 3.103807 2.741952 3.119387 2.975751 13 H 3.840915 4.469413 3.224259 2.975655 3.501341 14 C 2.526812 3.099926 3.253013 3.375325 4.169218 15 H 3.461125 4.037562 4.216583 4.195158 5.191943 16 H 2.786554 2.978209 3.658715 4.037262 4.397736 6 7 8 9 10 6 C 0.000000 7 H 1.096466 0.000000 8 H 1.096597 1.765507 0.000000 9 C 2.526880 3.461179 2.786635 0.000000 10 H 3.099941 4.037581 2.978233 1.090642 0.000000 11 C 3.253140 4.216678 3.658866 1.336503 2.095483 12 H 3.375523 4.195315 4.037477 2.120435 3.076636 13 H 4.169347 5.192046 4.397899 2.123967 2.443498 14 C 1.576390 2.188902 2.184730 1.500296 2.218185 15 H 2.188900 2.489388 2.485990 2.158277 2.452539 16 H 2.184715 2.485962 3.074978 2.148368 3.064764 11 12 13 14 15 11 C 0.000000 12 H 1.085442 0.000000 13 H 1.087574 1.843528 0.000000 14 C 2.497777 2.759288 3.493579 0.000000 15 H 3.372190 3.761568 4.272898 1.096468 0.000000 16 H 2.724739 2.592218 3.797793 1.096595 1.765495 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): 4.5496661 3.5538531 2.2740290 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1333792720 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.64D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000117 -0.000054 Rot= 1.000000 -0.000001 0.000108 -0.000049 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596910952 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.41D-02 7.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.79D-03 2.58D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.75D-05 9.51D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.76D-08 5.54D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.85D-11 1.36D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 246 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 0.000625635 -0.000742607 -0.002444214 2 1 0.000177580 0.000109217 -0.000398109 3 6 0.004237709 -0.003979509 -0.010092241 4 1 0.000175624 -0.000484715 -0.000625850 5 1 0.000659593 -0.000256118 -0.001450226 6 6 0.000287403 -0.000686788 0.001357551 7 1 0.000177741 0.000011511 0.000119321 8 1 0.000016183 -0.000156107 0.000211476 9 6 -0.000624582 0.001384044 0.002141721 10 1 -0.000176548 0.000374044 0.000172988 11 6 -0.004239010 0.005143723 0.009555672 12 1 -0.000176357 0.000164896 0.000774004 13 1 -0.000658907 0.000942846 0.001131519 14 6 -0.000288229 -0.001479751 -0.000351083 15 1 -0.000177090 -0.000083637 -0.000085555 16 1 -0.000016747 -0.000261048 -0.000016976 ------------------------------------------------------------------- Cartesian Forces: Max 0.010092241 RMS 0.002488070 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 = 0.000000282 at pt 69 Maximum DWI gradient std dev = 0.006088990 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 = 0.32391 NET REACTION COORDINATE UP TO THIS POINT = 4.53340 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101909 -0.634459 -1.333007 2 1 0 -0.725522 -0.871958 -2.002751 3 6 0 0.661935 -1.616023 -0.620341 4 1 0 1.477902 -1.428225 0.070748 5 1 0 0.342721 -2.651348 -0.714720 6 6 0 0.407695 0.820273 -1.122975 7 1 0 0.162059 1.411946 -2.012979 8 1 0 1.476319 0.964326 -0.922983 9 6 0 -0.101898 0.608631 1.344967 10 1 0 0.725684 0.965790 1.959095 11 6 0 -0.663628 -0.568519 1.634372 12 1 0 -1.479834 -0.974081 1.044458 13 1 0 -0.345646 -1.165122 2.486228 14 6 0 -0.406009 1.387618 0.098127 15 1 0 -0.159152 2.448993 0.220895 16 1 0 -1.474570 1.329199 -0.141603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090690 0.000000 3 C 1.336034 2.095167 0.000000 4 H 2.119894 3.076347 1.085668 0.000000 5 H 2.123231 2.442621 1.087522 1.844350 0.000000 6 C 1.501288 2.218521 2.500563 2.761532 3.496147 7 H 2.157256 2.450331 3.370150 3.760310 4.269481 8 H 2.147845 3.063648 2.722684 2.590714 3.794933 9 C 2.959452 3.713256 3.065120 2.875445 3.881683 10 H 3.713196 4.602123 3.650111 3.140540 4.514381 11 C 3.065245 3.650283 2.817465 2.787501 3.296839 12 H 2.875689 3.140843 2.787619 3.146833 3.038032 13 H 3.881811 4.514552 3.296862 3.037942 3.595661 14 C 2.528818 3.101848 3.267807 3.388044 4.187429 15 H 3.462722 4.036594 4.231573 4.211331 5.209676 16 H 2.785800 2.978260 3.669901 4.045438 4.413135 6 7 8 9 10 6 C 0.000000 7 H 1.096596 0.000000 8 H 1.096679 1.765145 0.000000 9 C 2.528876 3.462772 2.785837 0.000000 10 H 3.101845 4.036595 2.978225 1.090691 0.000000 11 C 3.267940 4.231686 3.670020 1.336031 2.095170 12 H 3.388249 4.211514 4.045625 2.119903 3.076356 13 H 4.187560 5.209789 4.413255 2.123226 2.442622 14 C 1.573240 2.186335 2.182888 1.501305 2.218529 15 H 2.186328 2.483714 2.487460 2.157255 2.450340 16 H 2.182892 2.487458 3.074318 2.147868 3.063677 11 12 13 14 15 11 C 0.000000 12 H 1.085666 0.000000 13 H 1.087523 1.844338 0.000000 14 C 2.500578 2.761569 3.496163 0.000000 15 H 3.370133 3.760305 4.269467 1.096598 0.000000 16 H 2.722692 2.590727 3.794945 1.096679 1.765125 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): 4.5638055 3.4834940 2.2492769 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5727517908 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.66D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000122 -0.000056 Rot= 1.000000 -0.000001 0.000093 -0.000042 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598613237 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.38D-02 7.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D-03 2.59D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.60D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.44D-08 5.42D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D-11 1.32D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.29D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 246 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 0.000686555 -0.000687500 -0.002376374 2 1 0.000144355 0.000111061 -0.000344202 3 6 0.003558693 -0.003417591 -0.008929581 4 1 0.000184075 -0.000443814 -0.000596727 5 1 0.000543653 -0.000195102 -0.001259797 6 6 0.000430339 -0.000767837 0.001239418 7 1 0.000188084 0.000013032 0.000119702 8 1 0.000021723 -0.000153674 0.000216138 9 6 -0.000687215 0.001369354 0.002055922 10 1 -0.000143866 0.000334381 0.000136974 11 6 -0.003558536 0.004617569 0.008375323 12 1 -0.000184093 0.000168244 0.000723183 13 1 -0.000543034 0.000836939 0.000962046 14 6 -0.000431443 -0.001439533 -0.000213146 15 1 -0.000187053 -0.000082786 -0.000086977 16 1 -0.000022237 -0.000262743 -0.000021901 ------------------------------------------------------------------- Cartesian Forces: Max 0.008929581 RMS 0.002196350 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 = 0.000000345 at pt 69 Maximum DWI gradient std dev = 0.006288217 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 = 0.32392 NET REACTION COORDINATE UP TO THIS POINT = 4.85732 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103945 -0.636186 -1.340217 2 1 0 -0.721253 -0.868167 -2.014718 3 6 0 0.672177 -1.625819 -0.646142 4 1 0 1.485083 -1.443080 0.050248 5 1 0 0.359587 -2.661361 -0.758072 6 6 0 0.409193 0.817902 -1.119223 7 1 0 0.169120 1.412700 -2.008820 8 1 0 1.477515 0.958697 -0.914921 9 6 0 -0.103940 0.613021 1.350932 10 1 0 0.721415 0.977379 1.963922 11 6 0 -0.673868 -0.555130 1.658506 12 1 0 -1.486986 -0.968048 1.069010 13 1 0 -0.362494 -1.138450 2.521858 14 6 0 -0.407510 1.383234 0.097517 15 1 0 -0.166173 2.446311 0.217640 16 1 0 -1.475782 1.319473 -0.142501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090743 0.000000 3 C 1.335665 2.094919 0.000000 4 H 2.119437 3.076123 1.085896 0.000000 5 H 2.122635 2.441909 1.087469 1.845083 0.000000 6 C 1.502126 2.218704 2.502946 2.763556 3.498308 7 H 2.156203 2.448500 3.367871 3.758590 4.265984 8 H 2.147375 3.062934 2.720392 2.588463 3.791989 9 C 2.974225 3.728618 3.098881 2.905912 3.922287 10 H 3.728564 4.617023 3.686665 3.178673 4.558575 11 C 3.099016 3.686843 2.875694 2.834788 3.368099 12 H 2.906126 3.178947 2.834854 3.177535 3.100867 13 H 3.922430 4.558759 3.368129 3.100838 3.687628 14 C 2.531150 3.103027 3.282248 3.401793 4.204666 15 H 3.464342 4.034514 4.246315 4.228715 5.226543 16 H 2.784719 2.976622 3.679963 4.054081 4.426573 6 7 8 9 10 6 C 0.000000 7 H 1.096723 0.000000 8 H 1.096756 1.764831 0.000000 9 C 2.531195 3.464387 2.784704 0.000000 10 H 3.103015 4.034502 2.976537 1.090745 0.000000 11 C 3.282380 4.246441 3.680033 1.335663 2.094917 12 H 3.401981 4.228911 4.054207 2.119452 3.076132 13 H 4.204793 5.226664 4.426636 2.122632 2.441902 14 C 1.570689 2.184039 2.181417 1.502142 2.218706 15 H 2.184025 2.477478 2.489457 2.156194 2.448483 16 H 2.181442 2.489486 3.073882 2.147409 3.062959 11 12 13 14 15 11 C 0.000000 12 H 1.085895 0.000000 13 H 1.087470 1.845071 0.000000 14 C 2.502975 2.763619 3.498334 0.000000 15 H 3.367862 3.758620 4.265967 1.096725 0.000000 16 H 2.720446 2.588559 3.792045 1.096758 1.764806 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): 4.5800008 3.4139691 2.2247519 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0212250448 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.69D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000121 -0.000056 Rot= 1.000000 -0.000001 0.000077 -0.000035 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600112682 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.36D-02 7.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D-03 2.60D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.48D-05 9.95D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.16D-08 5.30D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.36D-11 1.29D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.18D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 246 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 0.000701672 -0.000609617 -0.002223515 2 1 0.000112224 0.000112634 -0.000289021 3 6 0.002980718 -0.002921915 -0.007874517 4 1 0.000184604 -0.000401932 -0.000562066 5 1 0.000439820 -0.000147640 -0.001086562 6 6 0.000546369 -0.000792482 0.001154859 7 1 0.000198690 0.000013794 0.000119728 8 1 0.000025039 -0.000150158 0.000220786 9 6 -0.000704108 0.001305730 0.001899294 10 1 -0.000112521 0.000293777 0.000100600 11 6 -0.002978659 0.004129610 0.007313031 12 1 -0.000184265 0.000168555 0.000668891 13 1 -0.000439270 0.000735463 0.000813982 14 6 -0.000547409 -0.001389439 -0.000140094 15 1 -0.000197505 -0.000082145 -0.000087668 16 1 -0.000025399 -0.000264234 -0.000027730 ------------------------------------------------------------------- Cartesian Forces: Max 0.007874517 RMS 0.001932426 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 = 0.000000377 at pt 68 Maximum DWI gradient std dev = 0.006445838 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 = 0.32392 NET REACTION COORDINATE UP TO THIS POINT = 5.18124 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106243 -0.637858 -1.347789 2 1 0 -0.717656 -0.863726 -2.026034 3 6 0 0.681971 -1.635374 -0.671982 4 1 0 1.493110 -1.458414 0.028300 5 1 0 0.374947 -2.670586 -0.800619 6 6 0 0.411262 0.815183 -1.115213 7 1 0 0.177551 1.413639 -2.004207 8 1 0 1.479070 0.952491 -0.905531 9 6 0 -0.106249 0.617732 1.357093 10 1 0 0.717796 0.988909 1.967850 11 6 0 -0.683653 -0.541558 1.682473 12 1 0 -1.494976 -0.961229 1.094854 13 1 0 -0.377834 -1.111881 2.556364 14 6 0 -0.409581 1.378433 0.097005 15 1 0 -0.174562 2.443409 0.213947 16 1 0 -1.477352 1.308357 -0.143821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090799 0.000000 3 C 1.335372 2.094721 0.000000 4 H 2.119041 3.075944 1.086120 0.000000 5 H 2.122165 2.441346 1.087417 1.845740 0.000000 6 C 1.502816 2.218735 2.504989 2.765369 3.500126 7 H 2.155135 2.447093 3.365374 3.756391 4.262451 8 H 2.146964 3.062642 2.717896 2.585479 3.789035 9 C 2.989657 3.743539 3.132878 2.938371 3.962362 10 H 3.743505 4.630754 3.722480 3.217507 4.601507 11 C 3.133001 3.722629 2.933397 2.883611 3.437898 12 H 2.938533 3.217713 2.883622 3.211447 3.164069 13 H 3.962504 4.601677 3.437942 3.164115 3.776980 14 C 2.533561 3.103140 3.296341 3.416527 4.220873 15 H 3.465844 4.031080 4.260867 4.247330 5.242542 16 H 2.782996 2.972846 3.688792 4.063040 4.437836 6 7 8 9 10 6 C 0.000000 7 H 1.096849 0.000000 8 H 1.096830 1.764567 0.000000 9 C 2.533595 3.465884 2.782943 0.000000 10 H 3.103131 4.031066 2.972740 1.090801 0.000000 11 C 3.296458 4.260994 3.688810 1.335373 2.094715 12 H 3.416691 4.247531 4.063104 2.119068 3.075958 13 H 4.220987 5.242662 4.437842 2.122161 2.441326 14 C 1.568600 2.181984 2.180255 1.502830 2.218732 15 H 2.181966 2.470752 2.492101 2.155121 2.447048 16 H 2.180295 2.492153 3.073642 2.147005 3.062658 11 12 13 14 15 11 C 0.000000 12 H 1.086123 0.000000 13 H 1.087419 1.845728 0.000000 14 C 2.505033 2.765466 3.500160 0.000000 15 H 3.365378 3.756467 4.262431 1.096851 0.000000 16 H 2.717994 2.585662 3.789128 1.096833 1.764540 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): 4.5980719 3.3458058 2.2006421 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4836222957 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000112 -0.000052 Rot= 1.000000 0.000000 0.000062 -0.000029 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601429492 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.35D-02 7.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.44D-03 2.61D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.37D-05 9.71D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.93D-08 5.19D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.19D-11 1.25D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.10D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 246 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 0.000685989 -0.000520922 -0.002013739 2 1 0.000082857 0.000113395 -0.000234706 3 6 0.002491508 -0.002487880 -0.006923312 4 1 0.000180406 -0.000361801 -0.000525879 5 1 0.000349835 -0.000110811 -0.000933225 6 6 0.000637490 -0.000776432 0.001087974 7 1 0.000207924 0.000013231 0.000119135 8 1 0.000025916 -0.000145524 0.000223649 9 6 -0.000689603 0.001205741 0.001697970 10 1 -0.000083604 0.000253144 0.000065329 11 6 -0.002487818 0.003681741 0.006364194 12 1 -0.000180046 0.000167581 0.000615421 13 1 -0.000349209 0.000642025 0.000686664 14 6 -0.000638609 -0.001327449 -0.000109213 15 1 -0.000206984 -0.000081894 -0.000087015 16 1 -0.000026051 -0.000264146 -0.000033247 ------------------------------------------------------------------- Cartesian Forces: Max 0.006923312 RMS 0.001694722 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 = 0.000000378 at pt 68 Maximum DWI gradient std dev = 0.006639557 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32392 NET REACTION COORDINATE UP TO THIS POINT = 5.50516 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108742 -0.639404 -1.355528 2 1 0 -0.714866 -0.858574 -2.036416 3 6 0 0.691348 -1.644695 -0.697846 4 1 0 1.501994 -1.474194 0.004940 5 1 0 0.388737 -2.679065 -0.842318 6 6 0 0.413932 0.812195 -1.110884 7 1 0 0.187505 1.414755 -1.999144 8 1 0 1.480996 0.945706 -0.894685 9 6 0 -0.108763 0.622662 1.363273 10 1 0 0.714980 1.000194 1.970641 11 6 0 -0.693014 -0.527816 1.706264 12 1 0 -1.503839 -0.953595 1.121955 13 1 0 -0.391595 -1.085485 2.589737 14 6 0 -0.412256 1.373216 0.096494 15 1 0 -0.184494 2.440287 0.209820 16 1 0 -1.479292 1.295725 -0.145641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090859 0.000000 3 C 1.335134 2.094562 0.000000 4 H 2.118702 3.075807 1.086336 0.000000 5 H 2.121791 2.440901 1.087367 1.846322 0.000000 6 C 1.503373 2.218617 2.506764 2.767041 3.501665 7 H 2.154070 2.446158 3.362658 3.753700 4.258886 8 H 2.146632 3.062807 2.715228 2.581798 3.786124 9 C 3.005328 3.757567 3.166907 2.972610 4.001692 10 H 3.757553 4.642842 3.757236 3.256680 4.642857 11 C 3.166991 3.757330 2.990589 2.933972 3.506184 12 H 2.972719 3.256811 2.933964 3.248658 3.227609 13 H 4.001805 4.642982 3.506235 3.227685 3.863601 14 C 2.535833 3.101897 3.310091 3.432270 4.236029 15 H 3.467102 4.026084 4.275282 4.267245 5.257695 16 H 2.780361 2.966545 3.696307 4.072247 4.446780 6 7 8 9 10 6 C 0.000000 7 H 1.096976 0.000000 8 H 1.096902 1.764357 0.000000 9 C 2.535859 3.467136 2.780299 0.000000 10 H 3.101897 4.026076 2.966453 1.090861 0.000000 11 C 3.310178 4.275389 3.696285 1.335138 2.094554 12 H 3.432408 4.267434 4.072274 2.118740 3.075828 13 H 4.236113 5.257793 4.446744 2.121786 2.440870 14 C 1.566874 2.180170 2.179359 1.503385 2.218610 15 H 2.180150 2.463660 2.495508 2.154053 2.446101 16 H 2.179402 2.495568 3.073579 2.146668 3.062812 11 12 13 14 15 11 C 0.000000 12 H 1.086343 0.000000 13 H 1.087369 1.846311 0.000000 14 C 2.506812 2.767159 3.501699 0.000000 15 H 3.362673 3.753810 4.258869 1.096977 0.000000 16 H 2.715343 2.582023 3.786230 1.096905 1.764334 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): 4.6178353 3.2794274 2.1771081 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9638810098 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000097 -0.000045 Rot= 1.000000 0.000000 0.000047 -0.000022 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602583256 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D-02 7.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.36D-03 2.61D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.29D-05 8.31D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.72D-08 5.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D-11 1.21D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.04D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 246 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 0.000651500 -0.000431539 -0.001772790 2 1 0.000057438 0.000112796 -0.000182954 3 6 0.002079540 -0.002109410 -0.006069763 4 1 0.000173223 -0.000324040 -0.000490456 5 1 0.000273650 -0.000082015 -0.000799457 6 6 0.000702925 -0.000733254 0.001028932 7 1 0.000214170 0.000011222 0.000118091 8 1 0.000024015 -0.000139808 0.000223495 9 6 -0.000654170 0.001080748 0.001474020 10 1 -0.000058013 0.000213202 0.000032380 11 6 -0.002076023 0.003276066 0.005522740 12 1 -0.000172732 0.000166109 0.000564011 13 1 -0.000272968 0.000558079 0.000578025 14 6 -0.000704685 -0.001254610 -0.000103765 15 1 -0.000213869 -0.000082344 -0.000085023 16 1 -0.000024001 -0.000261201 -0.000037486 ------------------------------------------------------------------- Cartesian Forces: Max 0.006069763 RMS 0.001481866 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 = 0.000000361 at pt 68 Maximum DWI gradient std dev = 0.006954907 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32392 NET REACTION COORDINATE UP TO THIS POINT = 5.82907 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111394 -0.640771 -1.363252 2 1 0 -0.712988 -0.852688 -2.045602 3 6 0 0.700340 -1.653779 -0.723710 4 1 0 1.511768 -1.490378 -0.019822 5 1 0 0.400934 -2.686835 -0.883148 6 6 0 0.417213 0.809002 -1.106196 7 1 0 0.199063 1.416026 -1.993645 8 1 0 1.483278 0.938354 -0.882319 9 6 0 -0.111418 0.627704 1.369303 10 1 0 0.713099 1.011034 1.972086 11 6 0 -0.701991 -0.513911 1.729870 12 1 0 -1.513622 -0.945096 1.150281 13 1 0 -0.403762 -1.059305 2.621989 14 6 0 -0.415548 1.367592 0.095909 15 1 0 -0.196065 2.436938 0.205283 16 1 0 -1.481592 1.281522 -0.148006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090924 0.000000 3 C 1.334937 2.094432 0.000000 4 H 2.118416 3.075707 1.086542 0.000000 5 H 2.121488 2.440536 1.087322 1.846834 0.000000 6 C 1.503810 2.218344 2.508336 2.768648 3.502983 7 H 2.153020 2.445731 3.359720 3.750514 4.255282 8 H 2.146392 3.063437 2.712435 2.577489 3.783314 9 C 3.020849 3.770282 3.200753 3.008433 4.040075 10 H 3.770276 4.652849 3.790608 3.295850 4.682311 11 C 3.200795 3.790657 3.047276 2.985907 3.572941 12 H 3.008511 3.295941 2.985918 3.289295 3.291506 13 H 4.040136 4.682384 3.572974 3.291541 3.947451 14 C 2.537783 3.099062 3.323502 3.449048 4.250126 15 H 3.468014 4.019369 4.289584 4.288493 5.272014 16 H 2.776623 2.957444 3.702466 4.081674 4.453335 6 7 8 9 10 6 C 0.000000 7 H 1.097102 0.000000 8 H 1.096972 1.764206 0.000000 9 C 2.537798 3.468035 2.776573 0.000000 10 H 3.099062 4.019362 2.957378 1.090925 0.000000 11 C 3.323551 4.289653 3.702432 1.334942 2.094423 12 H 3.449156 4.288643 4.081698 2.118454 3.075727 13 H 4.250169 5.272071 4.453283 2.121482 2.440503 14 C 1.565430 2.178607 2.178695 1.503815 2.218336 15 H 2.178591 2.456353 2.499764 2.153006 2.445685 16 H 2.178730 2.499815 3.073668 2.146411 3.063433 11 12 13 14 15 11 C 0.000000 12 H 1.086549 0.000000 13 H 1.087323 1.846823 0.000000 14 C 2.508372 2.768754 3.503005 0.000000 15 H 3.359737 3.750618 4.255270 1.097103 0.000000 16 H 2.712521 2.577674 3.783392 1.096974 1.764193 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): 4.6391263 3.2151560 2.1542830 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4652537158 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000078 -0.000037 Rot= 1.000000 0.000001 0.000031 -0.000015 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603592609 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.33D-02 7.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.29D-03 2.61D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.23D-05 8.43D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D-08 4.98D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.91D-11 1.16D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.97D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 246 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 0.000606059 -0.000349714 -0.001521684 2 1 0.000036784 0.000110312 -0.000135084 3 6 0.001737769 -0.001780144 -0.005312445 4 1 0.000163103 -0.000287866 -0.000456051 5 1 0.000210742 -0.000059336 -0.000683517 6 6 0.000741283 -0.000674377 0.000970657 7 1 0.000216239 0.000007838 0.000116796 8 1 0.000019210 -0.000133250 0.000219422 9 6 -0.000605725 0.000941451 0.001247503 10 1 -0.000036624 0.000174706 0.000002927 11 6 -0.001735477 0.002913484 0.004783488 12 1 -0.000163255 0.000164051 0.000515264 13 1 -0.000210146 0.000483950 0.000485915 14 6 -0.000744043 -0.001173087 -0.000111579 15 1 -0.000216669 -0.000083666 -0.000081854 16 1 -0.000019249 -0.000254352 -0.000039758 ------------------------------------------------------------------- Cartesian Forces: Max 0.005312445 RMS 0.001293251 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 = 0.000000347 at pt 68 Maximum DWI gradient std dev = 0.007497108 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 = 0.32391 NET REACTION COORDINATE UP TO THIS POINT = 6.15299 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114147 -0.641927 -1.370800 2 1 0 -0.712090 -0.846100 -2.053380 3 6 0 0.709000 -1.662614 -0.749549 4 1 0 1.522436 -1.506861 -0.045946 5 1 0 0.411594 -2.693929 -0.923086 6 6 0 0.421078 0.805660 -1.101143 7 1 0 0.212200 1.417409 -1.987733 8 1 0 1.485871 0.930463 -0.868469 9 6 0 -0.114158 0.632744 1.375044 10 1 0 0.712254 1.021219 1.972037 11 6 0 -0.710644 -0.499843 1.753282 12 1 0 -1.524364 -0.935689 1.179784 13 1 0 -0.414383 -1.033363 2.653151 14 6 0 -0.419430 1.361587 0.095197 15 1 0 -0.209243 2.433347 0.200378 16 1 0 -1.484209 1.265801 -0.150913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090994 0.000000 3 C 1.334768 2.094318 0.000000 4 H 2.118166 3.075630 1.086735 0.000000 5 H 2.121234 2.440226 1.087279 1.847288 0.000000 6 C 1.504137 2.217912 2.509759 2.770231 3.504128 7 H 2.151996 2.445832 3.356553 3.746813 4.251627 8 H 2.146247 3.064510 2.709561 2.572631 3.780644 9 C 3.035881 3.781348 3.234216 3.045581 4.077324 10 H 3.781316 4.660431 3.822303 3.334643 4.719583 11 C 3.234248 3.822378 3.103480 3.039400 3.638183 12 H 3.045734 3.334841 3.039517 3.333413 3.355802 13 H 4.077346 4.719653 3.638174 3.355681 4.028547 14 C 2.539275 3.094497 3.336576 3.466808 4.263180 15 H 3.468500 4.010866 4.303768 4.310989 5.285505 16 H 2.771695 2.945450 3.707310 4.091282 4.457553 6 7 8 9 10 6 C 0.000000 7 H 1.097228 0.000000 8 H 1.097040 1.764117 0.000000 9 C 2.539268 3.468498 2.771657 0.000000 10 H 3.094461 4.010835 2.945368 1.090995 0.000000 11 C 3.336597 4.303799 3.707295 1.334771 2.094307 12 H 3.466940 4.311135 4.091379 2.118205 3.075649 13 H 4.263183 5.285517 4.457509 2.121227 2.440191 14 C 1.564205 2.177308 2.178231 1.504132 2.217902 15 H 2.177298 2.448994 2.504896 2.151988 2.445820 16 H 2.178254 2.504934 3.073876 2.146241 3.064505 11 12 13 14 15 11 C 0.000000 12 H 1.086739 0.000000 13 H 1.087280 1.847271 0.000000 14 C 2.509776 2.770322 3.504132 0.000000 15 H 3.356563 3.746889 4.251617 1.097228 0.000000 16 H 2.709587 2.572727 3.780669 1.097042 1.764116 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): 4.6618088 3.1531961 2.1322602 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9900563099 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.75D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000056 -0.000026 Rot= 1.000000 0.000003 0.000013 -0.000007 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604475209 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.33D-02 7.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.27D-03 2.62D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.17D-05 8.61D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.38D-08 4.89D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.78D-11 1.11D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.91D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 246 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 0.000554329 -0.000281455 -0.001278527 2 1 0.000021371 0.000105592 -0.000092393 3 6 0.001460145 -0.001492904 -0.004647738 4 1 0.000150827 -0.000253859 -0.000423244 5 1 0.000160930 -0.000041527 -0.000584083 6 6 0.000751086 -0.000608965 0.000908543 7 1 0.000213293 0.000003340 0.000115312 8 1 0.000011880 -0.000125962 0.000210700 9 6 -0.000551034 0.000797019 0.001036048 10 1 -0.000020189 0.000138361 -0.000021914 11 6 -0.001458894 0.002593386 0.004139549 12 1 -0.000151851 0.000161339 0.000469373 13 1 -0.000160112 0.000419613 0.000408518 14 6 -0.000755425 -0.001085364 -0.000122903 15 1 -0.000214194 -0.000085677 -0.000077583 16 1 -0.000012162 -0.000242936 -0.000039659 ------------------------------------------------------------------- Cartesian Forces: Max 0.004647738 RMS 0.001127887 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 = 0.000000330 at pt 68 Maximum DWI gradient std dev = 0.008404699 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 = 0.32392 NET REACTION COORDINATE UP TO THIS POINT = 6.47690 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116951 -0.642870 -1.378048 2 1 0 -0.712191 -0.838914 -2.059605 3 6 0 0.717409 -1.671173 -0.775353 4 1 0 1.534001 -1.523512 -0.073387 5 1 0 0.420877 -2.700380 -0.962147 6 6 0 0.425450 0.802207 -1.095751 7 1 0 0.226743 1.418848 -1.981443 8 1 0 1.488695 0.922084 -0.853303 9 6 0 -0.116932 0.637677 1.380410 10 1 0 0.712475 1.030558 1.970461 11 6 0 -0.719050 -0.485610 1.776494 12 1 0 -1.536065 -0.925346 1.210363 13 1 0 -0.423598 -1.007656 2.683284 14 6 0 -0.423830 1.355240 0.094339 15 1 0 -0.223843 2.429493 0.195179 16 1 0 -1.487071 1.248746 -0.154296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091068 0.000000 3 C 1.334615 2.094210 0.000000 4 H 2.117947 3.075567 1.086914 0.000000 5 H 2.121013 2.439942 1.087240 1.847690 0.000000 6 C 1.504364 2.217323 2.511076 2.771837 3.505138 7 H 2.151005 2.446466 3.353153 3.742604 4.247905 8 H 2.146187 3.065971 2.706647 2.567345 3.778138 9 C 3.050179 3.790561 3.267143 3.083802 4.113324 10 H 3.790452 4.665408 3.852125 3.372757 4.754485 11 C 3.267226 3.852341 3.159255 3.094436 3.701999 12 H 3.084173 3.373267 3.094748 3.380993 3.420551 13 H 4.113354 4.754657 3.701935 3.420166 4.107021 14 C 2.540238 3.088194 3.349323 3.485462 4.275249 15 H 3.468516 4.000628 4.317795 4.334558 5.298176 16 H 2.765622 2.930694 3.710979 4.101077 4.459651 6 7 8 9 10 6 C 0.000000 7 H 1.097352 0.000000 8 H 1.097105 1.764086 0.000000 9 C 2.540201 3.468486 2.765573 0.000000 10 H 3.088071 4.000532 2.930517 1.091069 0.000000 11 C 3.349350 4.317821 3.711006 1.334617 2.094195 12 H 3.485705 4.334785 4.101327 2.117993 3.075588 13 H 4.275230 5.298165 4.459620 2.121001 2.439897 14 C 1.563149 2.176273 2.177935 1.504348 2.217305 15 H 2.176268 2.441745 2.510853 2.151002 2.446495 16 H 2.177951 2.510888 3.074166 2.146161 3.065974 11 12 13 14 15 11 C 0.000000 12 H 1.086915 0.000000 13 H 1.087241 1.847662 0.000000 14 C 2.511082 2.771939 3.505127 0.000000 15 H 3.353150 3.742655 4.247889 1.097353 0.000000 16 H 2.706621 2.567366 3.778119 1.097106 1.764098 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): 4.6857853 3.0936069 2.1110740 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5391568981 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.75D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000033 -0.000015 Rot= 1.000000 0.000004 -0.000006 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605247242 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.33D-02 6.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.36D-03 2.62D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.12D-05 8.83D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.23D-08 4.82D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.65D-11 1.05D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.84D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 245 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 0.000500167 -0.000230511 -0.001056344 2 1 0.000010961 0.000098463 -0.000055742 3 6 0.001238630 -0.001242635 -0.004067131 4 1 0.000137487 -0.000223082 -0.000392790 5 1 0.000123358 -0.000027383 -0.000499839 6 6 0.000732224 -0.000543470 0.000839958 7 1 0.000204687 -0.000001814 0.000113249 8 1 0.000003016 -0.000117666 0.000196790 9 6 -0.000495074 0.000655981 0.000852722 10 1 -0.000009286 0.000104921 -0.000041075 11 6 -0.001238207 0.002312932 0.003580409 12 1 -0.000137989 0.000157838 0.000425207 13 1 -0.000122118 0.000364577 0.000343837 14 6 -0.000738452 -0.000993569 -0.000129869 15 1 -0.000205792 -0.000087744 -0.000072252 16 1 -0.000003611 -0.000226837 -0.000037130 ------------------------------------------------------------------- Cartesian Forces: Max 0.004067131 RMS 0.000983731 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 = 0.000000298 at pt 69 Maximum DWI gradient std dev = 0.009782735 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 = 0.32392 NET REACTION COORDINATE UP TO THIS POINT = 6.80083 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119763 -0.643632 -1.384915 2 1 0 -0.713262 -0.831303 -2.064214 3 6 0 0.725670 -1.679438 -0.801132 4 1 0 1.546482 -1.540219 -0.102113 5 1 0 0.429031 -2.706232 -1.000418 6 6 0 0.430203 0.798669 -1.090079 7 1 0 0.242357 1.420269 -1.974825 8 1 0 1.491641 0.913307 -0.837138 9 6 0 -0.119705 0.642418 1.385384 10 1 0 0.713686 1.038925 1.967489 11 6 0 -0.727307 -0.471202 1.799497 12 1 0 -1.548638 -0.914075 1.241807 13 1 0 -0.431677 -0.982150 2.712487 14 6 0 -0.428625 1.348605 0.093358 15 1 0 -0.239537 2.425359 0.189782 16 1 0 -1.490073 1.230654 -0.158020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091145 0.000000 3 C 1.334474 2.094095 0.000000 4 H 2.117776 3.075524 1.087079 0.000000 5 H 2.120803 2.439642 1.087205 1.848036 0.000000 6 C 1.504504 2.216587 2.512331 2.773545 3.506048 7 H 2.150049 2.447606 3.349527 3.737951 4.244093 8 H 2.146198 3.067732 2.703763 2.561846 3.775826 9 C 3.063629 3.797880 3.299474 3.122936 4.148087 10 H 3.797677 4.667822 3.880065 3.410101 4.787035 11 C 3.299657 3.880481 3.214692 3.151037 3.764572 12 H 3.123519 3.410936 3.151486 3.431902 3.485768 13 H 4.148178 4.787370 3.764463 3.485187 4.183174 14 C 2.540675 3.080282 3.361779 3.504934 4.286447 15 H 3.468064 3.988830 4.331616 4.358999 5.310065 16 H 2.758584 2.913534 3.713724 4.111146 4.460007 6 7 8 9 10 6 C 0.000000 7 H 1.097474 0.000000 8 H 1.097165 1.764101 0.000000 9 C 2.540616 3.468017 2.758517 0.000000 10 H 3.080067 3.988661 2.913233 1.091148 0.000000 11 C 3.361852 4.331676 3.713817 1.334474 2.094078 12 H 3.505281 4.359306 4.111524 2.117814 3.075538 13 H 4.286451 5.310069 4.460016 2.120790 2.439595 14 C 1.562223 2.175485 2.177780 1.504481 2.216561 15 H 2.175481 2.434739 2.517507 2.150046 2.447667 16 H 2.177798 2.517548 3.074496 2.146165 3.067751 11 12 13 14 15 11 C 0.000000 12 H 1.087079 0.000000 13 H 1.087205 1.848008 0.000000 14 C 2.512334 2.773641 3.506033 0.000000 15 H 3.349503 3.737957 4.244063 1.097475 0.000000 16 H 2.703701 2.561798 3.775779 1.097166 1.764122 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): 4.7110123 3.0362834 2.0906826 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1115412970 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.76D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000012 -0.000005 Rot= 1.000000 0.000005 -0.000027 0.000008 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605922559 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D-02 6.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.47D-03 2.63D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.08D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.08D-08 4.77D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-11 9.85D-07. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.76D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 245 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 0.000446719 -0.000198236 -0.000860982 2 1 0.000005138 0.000088914 -0.000025255 3 6 0.001064016 -0.001025905 -0.003560540 4 1 0.000123076 -0.000194723 -0.000363905 5 1 0.000096162 -0.000015832 -0.000428640 6 6 0.000687110 -0.000482576 0.000763775 7 1 0.000190215 -0.000007118 0.000109976 8 1 -0.000005839 -0.000108068 0.000177984 9 6 -0.000441725 0.000525982 0.000704450 10 1 -0.000003918 0.000075534 -0.000053407 11 6 -0.001063132 0.002064886 0.003090340 12 1 -0.000122661 0.000153439 0.000382837 13 1 -0.000095082 0.000317761 0.000289380 14 6 -0.000694038 -0.000898636 -0.000127662 15 1 -0.000191418 -0.000088937 -0.000065919 16 1 0.000005378 -0.000206486 -0.000032434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560540 RMS 0.000857655 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 = 0.000000255 at pt 69 Maximum DWI gradient std dev = 0.011651636 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 = 0.32393 NET REACTION COORDINATE UP TO THIS POINT = 7.12476 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122549 -0.644278 -1.391366 2 1 0 -0.715222 -0.823496 -2.067230 3 6 0 0.733913 -1.687404 -0.826926 4 1 0 1.559879 -1.556858 -0.132078 5 1 0 0.436382 -2.711539 -1.038045 6 6 0 0.435179 0.795046 -1.084212 7 1 0 0.258583 1.421581 -1.967939 8 1 0 1.494598 0.904249 -0.820402 9 6 0 -0.122458 0.646919 1.390021 10 1 0 0.715725 1.046252 1.963396 11 6 0 -0.735534 -0.456601 1.822279 12 1 0 -1.562008 -0.901875 1.273877 13 1 0 -0.438989 -0.956787 2.740876 14 6 0 -0.433648 1.341751 0.092316 15 1 0 -0.255868 2.420938 0.184300 16 1 0 -1.493087 1.211919 -0.161902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091225 0.000000 3 C 1.334343 2.093963 0.000000 4 H 2.117670 3.075502 1.087232 0.000000 5 H 2.120588 2.439286 1.087175 1.848326 0.000000 6 C 1.504570 2.215722 2.513562 2.775421 3.506888 7 H 2.149119 2.449189 3.345689 3.732942 4.240164 8 H 2.146265 3.069688 2.700990 2.556384 3.773739 9 C 3.076253 3.803430 3.331259 3.162859 4.181752 10 H 3.803180 4.667924 3.906290 3.446707 4.817435 11 C 3.331522 3.906828 3.269929 3.209205 3.826171 12 H 3.163480 3.447635 3.209624 3.485956 3.551539 13 H 4.181914 4.817879 3.826057 3.550975 4.257426 14 C 2.540665 3.071029 3.374016 3.525116 4.296956 15 H 3.467198 3.975770 4.345194 4.384049 5.321245 16 H 2.750878 2.894524 3.715894 4.121604 4.459148 6 7 8 9 10 6 C 0.000000 7 H 1.097591 0.000000 8 H 1.097219 1.764145 0.000000 9 C 2.540616 3.467159 2.750830 0.000000 10 H 3.070786 3.975582 2.894191 1.091228 0.000000 11 C 3.374148 4.345295 3.716069 1.334341 2.093952 12 H 3.525461 4.384333 4.122006 2.117677 3.075501 13 H 4.297021 5.321295 4.459251 2.120583 2.439264 14 C 1.561399 2.174904 2.177751 1.504550 2.215699 15 H 2.174901 2.428067 2.524659 2.149117 2.449273 16 H 2.177763 2.524694 3.074825 2.146233 3.069722 11 12 13 14 15 11 C 0.000000 12 H 1.087231 0.000000 13 H 1.087173 1.848316 0.000000 14 C 2.513559 2.775453 3.506876 0.000000 15 H 3.345637 3.732863 4.240123 1.097593 0.000000 16 H 2.700892 2.556235 3.773662 1.097221 1.764169 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): 4.7375037 2.9809761 2.0709730 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7044041551 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.76D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000004 -0.000047 0.000014 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606512566 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D-02 6.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.59D-03 2.68D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.04D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.94D-08 4.72D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.42D-11 9.19D-07. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.69D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 245 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 0.000396449 -0.000184115 -0.000694116 2 1 0.000003151 0.000077203 -0.000000966 3 6 0.000928488 -0.000838882 -0.003118867 4 1 0.000108041 -0.000167446 -0.000336385 5 1 0.000077457 -0.000006213 -0.000368084 6 6 0.000620476 -0.000429126 0.000681778 7 1 0.000170521 -0.000012001 0.000104758 8 1 -0.000013458 -0.000097485 0.000155750 9 6 -0.000393562 0.000409801 0.000590023 10 1 -0.000002943 0.000050364 -0.000059028 11 6 -0.000925476 0.001843994 0.002657896 12 1 -0.000107885 0.000148958 0.000343572 13 1 -0.000077030 0.000277541 0.000242847 14 6 -0.000626046 -0.000801486 -0.000114302 15 1 -0.000171714 -0.000088287 -0.000058679 16 1 0.000013533 -0.000182818 -0.000026198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003118867 RMS 0.000747062 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 = 0.000000231 at pt 69 Maximum DWI gradient std dev = 0.013957663 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 = 0.32394 NET REACTION COORDINATE UP TO THIS POINT = 7.44870 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125282 -0.644901 -1.397399 2 1 0 -0.717972 -0.815774 -2.068721 3 6 0 0.742304 -1.695058 -0.852790 4 1 0 1.574221 -1.573236 -0.163256 5 1 0 0.443336 -2.716360 -1.075158 6 6 0 0.440199 0.791321 -1.078249 7 1 0 0.274890 1.422684 -1.960863 8 1 0 1.497458 0.895030 -0.803580 9 6 0 -0.125180 0.651129 1.394406 10 1 0 0.718461 1.052424 1.958483 11 6 0 -0.743893 -0.441779 1.844828 12 1 0 -1.576239 -0.888647 1.306409 13 1 0 -0.445938 -0.931537 2.768540 14 6 0 -0.438707 1.334766 0.091304 15 1 0 -0.272279 2.416243 0.178868 16 1 0 -1.495989 1.193020 -0.165722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091306 0.000000 3 C 1.334220 2.093808 0.000000 4 H 2.117626 3.075499 1.087375 0.000000 5 H 2.120363 2.438858 1.087147 1.848567 0.000000 6 C 1.504581 2.214757 2.514792 2.777472 3.507684 7 H 2.148205 2.451144 3.341649 3.727626 4.236099 8 H 2.146364 3.071737 2.698376 2.551127 3.771879 9 C 3.088140 3.807422 3.362590 3.203448 4.214492 10 H 3.807193 4.666034 3.930964 3.482556 4.845865 11 C 3.362850 3.931464 3.325152 3.268984 3.887101 12 H 3.203930 3.483308 3.269263 3.543159 3.618160 13 H 4.214677 4.846287 3.887019 3.617769 4.330176 14 C 2.540355 3.060804 3.386138 3.545865 4.307001 15 H 3.466018 3.961847 4.358496 4.409372 5.331820 16 H 2.742900 2.874363 3.717930 4.132598 4.457724 6 7 8 9 10 6 C 0.000000 7 H 1.097704 0.000000 8 H 1.097267 1.764198 0.000000 9 C 2.540341 3.466005 2.742915 0.000000 10 H 3.060612 3.961707 2.874126 1.091307 0.000000 11 C 3.386294 4.358604 3.718169 1.334217 2.093810 12 H 3.546112 4.409535 4.132937 2.117599 3.075485 13 H 4.307118 5.331905 4.457934 2.120368 2.438876 14 C 1.560661 2.174476 2.177825 1.504571 2.214749 15 H 2.174475 2.421777 2.532047 2.148208 2.451245 16 H 2.177818 2.532052 3.075123 2.146337 3.071775 11 12 13 14 15 11 C 0.000000 12 H 1.087375 0.000000 13 H 1.087145 1.848580 0.000000 14 C 2.514775 2.777413 3.507673 0.000000 15 H 3.341576 3.727460 4.236058 1.097706 0.000000 16 H 2.698245 2.550872 3.771769 1.097269 1.764223 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): 4.7653104 2.9273599 2.0517989 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3139462615 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.77D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 -0.000011 0.000003 Rot= 1.000000 0.000001 -0.000063 0.000022 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607027190 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.35D-02 6.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.72D-03 2.72D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.01D-05 9.78D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.82D-08 4.68D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.51D-11 8.54D-07. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 246 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 0.000350434 -0.000185660 -0.000555876 2 1 0.000003684 0.000063847 0.000017840 3 6 0.000824861 -0.000675869 -0.002732432 4 1 0.000093930 -0.000141127 -0.000311960 5 1 0.000065535 0.000001399 -0.000316372 6 6 0.000539063 -0.000384473 0.000597231 7 1 0.000147308 -0.000015933 0.000097285 8 1 -0.000018996 -0.000086677 0.000132288 9 6 -0.000350549 0.000305650 0.000504091 10 1 -0.000004124 0.000028278 -0.000059712 11 6 -0.000820905 0.001649311 0.002277424 12 1 -0.000093786 0.000146501 0.000308006 13 1 -0.000065604 0.000242480 0.000203195 14 6 -0.000542144 -0.000705332 -0.000091118 15 1 -0.000148172 -0.000085018 -0.000050678 16 1 0.000019466 -0.000157377 -0.000019211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732432 RMS 0.000650296 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 = 0.000000222 at pt 69 Maximum DWI gradient std dev = 0.016642978 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32394 NET REACTION COORDINATE UP TO THIS POINT = 7.77264 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127923 -0.645612 -1.403028 2 1 0 -0.721477 -0.808452 -2.068705 3 6 0 0.751026 -1.702365 -0.878764 4 1 0 1.589651 -1.589084 -0.195720 5 1 0 0.450326 -2.720748 -1.111801 6 6 0 0.445079 0.787466 -1.072302 7 1 0 0.290742 1.423485 -1.953695 8 1 0 1.500120 0.885753 -0.787148 9 6 0 -0.127836 0.654984 1.398623 10 1 0 0.721873 1.057216 1.952992 11 6 0 -0.752578 -0.426692 1.867130 12 1 0 -1.591525 -0.874150 1.339283 13 1 0 -0.452941 -0.906423 2.795517 14 6 0 -0.443607 1.327739 0.090430 15 1 0 -0.288183 2.411305 0.173641 16 1 0 -1.498670 1.174451 -0.169244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091386 0.000000 3 C 1.334106 2.093635 0.000000 4 H 2.117636 3.075511 1.087508 0.000000 5 H 2.120129 2.438373 1.087120 1.848764 0.000000 6 C 1.504553 2.213735 2.516013 2.779645 3.508440 7 H 2.147302 2.453437 3.337406 3.721990 4.231893 8 H 2.146465 3.073794 2.695903 2.546099 3.770188 9 C 3.099388 3.810041 3.393521 3.244616 4.246418 10 H 3.809890 4.662404 3.954109 3.517514 4.872341 11 C 3.393691 3.954429 3.380548 3.330547 3.947620 12 H 3.244841 3.517909 3.330648 3.603782 3.686040 13 H 4.246551 4.872613 3.947582 3.685879 4.401681 14 C 2.539916 3.049981 3.398237 3.567054 4.316795 15 H 3.464645 3.947491 4.371475 4.434614 5.341884 16 H 2.735079 2.853749 3.720299 4.144340 4.456408 6 7 8 9 10 6 C 0.000000 7 H 1.097813 0.000000 8 H 1.097308 1.764252 0.000000 9 C 2.539931 3.464655 2.735158 0.000000 10 H 3.049882 3.947433 2.853670 1.091385 0.000000 11 C 3.398356 4.371542 3.720531 1.334100 2.093647 12 H 3.567137 4.434609 4.144543 2.117582 3.075487 13 H 4.316911 5.341961 4.456661 2.120141 2.438424 14 C 1.560001 2.174140 2.177974 1.504552 2.213743 15 H 2.174144 2.415886 2.539381 2.147313 2.453540 16 H 2.177942 2.539346 3.075369 2.146448 3.073831 11 12 13 14 15 11 C 0.000000 12 H 1.087508 0.000000 13 H 1.087118 1.848792 0.000000 14 C 2.515980 2.779508 3.508427 0.000000 15 H 3.337333 3.721778 4.231866 1.097814 0.000000 16 H 2.695762 2.545789 3.770065 1.097309 1.764272 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): 4.7945183 2.8751274 2.0330337 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9366608708 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.77D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 -0.000010 0.000002 Rot= 1.000000 -0.000004 -0.000077 0.000031 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607475540 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.36D-02 6.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.88D-03 2.76D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.97D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.70D-08 4.63D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.61D-11 8.00D-07. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.66D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 245 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 0.000307104 -0.000199229 -0.000441116 2 1 0.000005460 0.000049545 0.000032769 3 6 0.000746208 -0.000531008 -0.002393833 4 1 0.000080468 -0.000115660 -0.000290643 5 1 0.000058399 0.000006676 -0.000271974 6 6 0.000450914 -0.000348063 0.000512731 7 1 0.000122756 -0.000018585 0.000087712 8 1 -0.000021899 -0.000076100 0.000109177 9 6 -0.000309417 0.000210456 0.000439614 10 1 -0.000005932 0.000008062 -0.000057652 11 6 -0.000743849 0.001481013 0.001944783 12 1 -0.000079824 0.000146157 0.000274954 13 1 -0.000058706 0.000211476 0.000170099 14 6 -0.000450961 -0.000614007 -0.000062046 15 1 -0.000122924 -0.000078939 -0.000042241 16 1 0.000022203 -0.000131794 -0.000012334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393833 RMS 0.000566112 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 = 0.000000203 at pt 70 Maximum DWI gradient std dev = 0.019688394 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 = 0.32393 NET REACTION COORDINATE UP TO THIS POINT = 8.09657 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130406 -0.646519 -1.408247 2 1 0 -0.725769 -0.801852 -2.067132 3 6 0 0.760254 -1.709272 -0.904857 4 1 0 1.606328 -1.604069 -0.229558 5 1 0 0.457762 -2.724746 -1.147927 6 6 0 0.449646 0.783447 -1.066493 7 1 0 0.305643 1.423889 -1.946564 8 1 0 1.502510 0.876498 -0.771565 9 6 0 -0.130357 0.658397 1.402733 10 1 0 0.726028 1.060343 1.947097 11 6 0 -0.761782 -0.411283 1.889168 12 1 0 -1.608061 -0.858088 1.372347 13 1 0 -0.460407 -0.881495 2.821821 14 6 0 -0.448162 1.320751 0.089791 15 1 0 -0.303030 2.406164 0.168779 16 1 0 -1.501052 1.156672 -0.172239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091464 0.000000 3 C 1.333999 2.093456 0.000000 4 H 2.117677 3.075534 1.087630 0.000000 5 H 2.119895 2.437869 1.087093 1.848924 0.000000 6 C 1.504498 2.212703 2.517191 2.781836 3.509148 7 H 2.146412 2.456069 3.332945 3.715969 4.227545 8 H 2.146535 3.075805 2.693495 2.541213 3.768568 9 C 3.110051 3.811405 3.424035 3.286214 4.277547 10 H 3.811362 4.657201 3.975623 3.551317 4.896738 11 C 3.424074 3.975695 3.436269 3.394066 4.007911 12 H 3.286143 3.551284 3.393978 3.668090 3.755505 13 H 4.277587 4.896797 4.007912 3.755585 4.472081 14 C 2.539490 3.038885 3.410371 3.588521 4.326510 15 H 3.463200 3.933113 4.384071 4.459405 5.351520 16 H 2.727796 2.833284 3.723421 4.157017 4.455820 6 7 8 9 10 6 C 0.000000 7 H 1.097920 0.000000 8 H 1.097343 1.764298 0.000000 9 C 2.539512 3.463216 2.727892 0.000000 10 H 3.038879 3.933127 2.833346 1.091461 0.000000 11 C 3.410406 4.384073 3.723560 1.333990 2.093470 12 H 3.588418 4.459244 4.157018 2.117607 3.075498 13 H 4.326571 5.351554 4.456008 2.119908 2.437930 14 C 1.559406 2.173844 2.178167 1.504504 2.212718 15 H 2.173851 2.410399 2.546390 2.146427 2.456137 16 H 2.178121 2.546327 3.075561 2.146537 3.075833 11 12 13 14 15 11 C 0.000000 12 H 1.087625 0.000000 13 H 1.087092 1.848955 0.000000 14 C 2.517153 2.781665 3.509135 0.000000 15 H 3.332897 3.715781 4.227541 1.097918 0.000000 16 H 2.693399 2.540955 3.768483 1.097342 1.764307 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): 4.8252394 2.8240619 2.0145994 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5702269123 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000009 -0.000090 0.000044 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607865767 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.36D-02 6.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.05D-03 2.81D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.94D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.60D-08 4.57D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.73D-11 7.90D-07. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.74D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 246 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 0.000264485 -0.000220684 -0.000341768 2 1 0.000008002 0.000035010 0.000045169 3 6 0.000685635 -0.000400819 -0.002097724 4 1 0.000066355 -0.000090823 -0.000269934 5 1 0.000054138 0.000009636 -0.000233472 6 6 0.000362426 -0.000317558 0.000429892 7 1 0.000098532 -0.000019876 0.000076316 8 1 -0.000021894 -0.000065504 0.000086979 9 6 -0.000267585 0.000121664 0.000390072 10 1 -0.000008169 -0.000010762 -0.000054354 11 6 -0.000685321 0.001336747 0.001653946 12 1 -0.000066472 0.000146078 0.000243259 13 1 -0.000054538 0.000183745 0.000142884 14 6 -0.000359399 -0.000529169 -0.000031276 15 1 -0.000097879 -0.000070421 -0.000033720 16 1 0.000021683 -0.000107264 -0.000006270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097724 RMS 0.000493120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 94 Maximum DWI gradient std dev = 0.023112500 at pt 96 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 = 0.32391 NET REACTION COORDINATE UP TO THIS POINT = 8.42048 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132644 -0.647728 -1.413022 2 1 0 -0.730904 -0.796294 -2.063923 3 6 0 0.770140 -1.715709 -0.931057 4 1 0 1.624324 -1.617834 -0.264747 5 1 0 0.466024 -2.728392 -1.183448 6 6 0 0.453735 0.779248 -1.060955 7 1 0 0.319111 1.423803 -1.939637 8 1 0 1.504571 0.867376 -0.757300 9 6 0 -0.132644 0.661260 1.406775 10 1 0 0.731044 1.061486 1.940923 11 6 0 -0.771675 -0.395497 1.910916 12 1 0 -1.626005 -0.840188 1.405422 13 1 0 -0.468701 -0.856815 2.847454 14 6 0 -0.452205 1.313881 0.089469 15 1 0 -0.316329 2.400879 0.164451 16 1 0 -1.503083 1.140100 -0.174502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091540 0.000000 3 C 1.333895 2.093285 0.000000 4 H 2.117723 3.075559 1.087740 0.000000 5 H 2.119673 2.437391 1.087067 1.849057 0.000000 6 C 1.504430 2.211706 2.518292 2.783923 3.509800 7 H 2.145538 2.459026 3.328243 3.709501 4.223048 8 H 2.146553 3.077727 2.691079 2.536379 3.766926 9 C 3.120109 3.811577 3.454050 3.327941 4.307831 10 H 3.811619 4.650530 3.995324 3.583530 4.918853 11 C 3.453979 3.995202 3.492415 3.459541 4.068094 12 H 3.327689 3.583223 3.459362 3.736153 3.826768 13 H 4.307782 4.918743 4.068117 3.826969 4.541441 14 C 2.539180 3.027805 3.422575 3.610041 4.336293 15 H 3.461791 3.919111 4.396232 4.483347 5.360815 16 H 2.721371 2.813502 3.727676 4.170733 4.456522 6 7 8 9 10 6 C 0.000000 7 H 1.098024 0.000000 8 H 1.097373 1.764326 0.000000 9 C 2.539184 3.461795 2.721429 0.000000 10 H 3.027843 3.919147 2.813615 1.091537 0.000000 11 C 3.422524 4.396183 3.727669 1.333887 2.093291 12 H 3.609835 4.483141 4.170569 2.117658 3.075518 13 H 4.336271 5.360793 4.456555 2.119680 2.437430 14 C 1.558857 2.173542 2.178384 1.504436 2.211711 15 H 2.173547 2.405337 2.552829 2.145550 2.459028 16 H 2.178337 2.552759 3.075713 2.146584 3.077747 11 12 13 14 15 11 C 0.000000 12 H 1.087729 0.000000 13 H 1.087066 1.849077 0.000000 14 C 2.518273 2.783802 3.509796 0.000000 15 H 3.328242 3.709418 4.223067 1.098021 0.000000 16 H 2.691092 2.536299 3.766939 1.097371 1.764323 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): 4.8575599 2.7740586 1.9964608 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2133587987 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.79D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000002 0.000016 -0.000007 Rot= 1.000000 -0.000011 -0.000105 0.000060 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608204908 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.37D-02 6.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.24D-03 2.87D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.91D-05 1.10D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.50D-08 4.52D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.85D-11 7.92D-07. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.83D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 247 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 0.000224030 -0.000246023 -0.000254813 2 1 0.000011523 0.000020814 0.000055615 3 6 0.000635440 -0.000284140 -0.001835782 4 1 0.000052276 -0.000067547 -0.000249278 5 1 0.000051430 0.000010678 -0.000199716 6 6 0.000277154 -0.000290077 0.000350223 7 1 0.000075469 -0.000019845 0.000063441 8 1 -0.000019127 -0.000054602 0.000066301 9 6 -0.000226387 0.000038221 0.000352073 10 1 -0.000011369 -0.000028458 -0.000050724 11 6 -0.000636707 0.001211886 0.001397468 12 1 -0.000053746 0.000146087 0.000213123 13 1 -0.000051695 0.000158685 0.000120359 14 6 -0.000272666 -0.000450727 -0.000001653 15 1 -0.000074313 -0.000060130 -0.000025339 16 1 0.000018686 -0.000084819 -0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835782 RMS 0.000429667 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 = 0.000000161 at pt 37 Maximum DWI gradient std dev = 0.027142964 at pt 96 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 = 0.32389 NET REACTION COORDINATE UP TO THIS POINT = 8.74437 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134563 -0.649329 -1.417286 2 1 0 -0.736934 -0.792087 -2.058949 3 6 0 0.780821 -1.721610 -0.957309 4 1 0 1.643709 -1.630051 -0.301231 5 1 0 0.475420 -2.731717 -1.218215 6 6 0 0.457186 0.774876 -1.055831 7 1 0 0.330646 1.423138 -1.933115 8 1 0 1.506264 0.858573 -0.744828 9 6 0 -0.134591 0.663447 1.410762 10 1 0 0.737066 1.060284 1.934547 11 6 0 -0.782396 -0.379303 1.932319 12 1 0 -1.645503 -0.820178 1.438310 13 1 0 -0.478117 -0.832502 2.872362 14 6 0 -0.455596 1.307208 0.089540 15 1 0 -0.327664 2.395523 0.160837 16 1 0 -1.504735 1.125107 -0.175852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091613 0.000000 3 C 1.333797 2.093132 0.000000 4 H 2.117762 3.075584 1.087841 0.000000 5 H 2.119470 2.436965 1.087041 1.849170 0.000000 6 C 1.504358 2.210778 2.519303 2.785845 3.510398 7 H 2.144679 2.462272 3.323296 3.702587 4.218396 8 H 2.146516 3.079534 2.688635 2.531584 3.765224 9 C 3.129485 3.810549 3.483423 3.369481 4.337138 10 H 3.810587 4.642410 4.012940 3.613669 4.938385 11 C 3.483329 4.012814 3.548998 3.526911 4.128174 12 H 3.369310 3.613461 3.526842 3.807993 3.899925 13 H 4.337050 4.938263 4.128174 3.899990 4.609671 14 C 2.539065 3.016984 3.434874 3.631429 4.346255 15 H 3.460527 3.905868 4.407921 4.506113 5.369852 16 H 2.716077 2.794852 3.733394 4.185607 4.458993 6 7 8 9 10 6 C 0.000000 7 H 1.098128 0.000000 8 H 1.097403 1.764324 0.000000 9 C 2.539035 3.460505 2.716072 0.000000 10 H 3.016978 3.905849 2.794889 1.091612 0.000000 11 C 3.434783 4.407861 3.733285 1.333792 2.093127 12 H 3.631286 4.506011 4.185442 2.117724 3.075552 13 H 4.346165 5.369788 4.458875 2.119468 2.436966 14 C 1.558341 2.173190 2.178610 1.504360 2.210762 15 H 2.173193 2.400737 2.558464 2.144686 2.462227 16 H 2.178568 2.558401 3.075856 2.146571 3.079555 11 12 13 14 15 11 C 0.000000 12 H 1.087827 0.000000 13 H 1.087040 1.849175 0.000000 14 C 2.519315 2.785826 3.510407 0.000000 15 H 3.323340 3.702616 4.218429 1.098125 0.000000 16 H 2.688756 2.531693 3.765340 1.097399 1.764316 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): 4.8914783 2.7251226 1.9786188 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8653480485 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000002 0.000040 -0.000017 Rot= 1.000000 -0.000011 -0.000122 0.000073 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608499351 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.37D-02 6.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.46D-03 2.92D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.01D-05 1.15D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.41D-08 4.45D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.99D-11 7.98D-07. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.92D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 247 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 0.000189108 -0.000272681 -0.000180293 2 1 0.000016415 0.000007437 0.000064922 3 6 0.000590017 -0.000180039 -0.001600788 4 1 0.000039553 -0.000047139 -0.000231967 5 1 0.000049296 0.000010265 -0.000169989 6 6 0.000198578 -0.000263944 0.000276398 7 1 0.000054183 -0.000018590 0.000049639 8 1 -0.000014568 -0.000043968 0.000048264 9 6 -0.000189102 -0.000039632 0.000323805 10 1 -0.000016376 -0.000045494 -0.000047585 11 6 -0.000593760 0.001104293 0.001170109 12 1 -0.000040525 0.000147049 0.000185689 13 1 -0.000049386 0.000135872 0.000101797 14 6 -0.000194615 -0.000379270 0.000024899 15 1 -0.000053149 -0.000048944 -0.000017404 16 1 0.000014330 -0.000065212 0.000002503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600788 RMS 0.000374840 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 = 0.000000157 at pt 43 Maximum DWI gradient std dev = 0.032450757 at pt 144 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 = 0.32386 NET REACTION COORDINATE UP TO THIS POINT = 9.06823 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136103 -0.651396 -1.420930 2 1 0 -0.743986 -0.789518 -2.051917 3 6 0 0.792397 -1.726901 -0.983505 4 1 0 1.664679 -1.640441 -0.339101 5 1 0 0.486118 -2.734739 -1.251942 6 6 0 0.459877 0.770366 -1.051255 7 1 0 0.339815 1.421829 -1.927210 8 1 0 1.507577 0.850299 -0.734558 9 6 0 -0.136115 0.664825 1.414684 10 1 0 0.744212 1.056355 1.928015 11 6 0 -0.794054 -0.362707 1.953267 12 1 0 -1.666671 -0.797806 1.470762 13 1 0 -0.488884 -0.808749 2.896409 14 6 0 -0.458223 1.300821 0.090057 15 1 0 -0.336689 2.390185 0.158106 16 1 0 -1.505995 1.112021 -0.176172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091686 0.000000 3 C 1.333707 2.093004 0.000000 4 H 2.117808 3.075626 1.087937 0.000000 5 H 2.119289 2.436596 1.087015 1.849263 0.000000 6 C 1.504293 2.209943 2.520219 2.787598 3.510943 7 H 2.143847 2.465813 3.318119 3.695247 4.213602 8 H 2.146424 3.081229 2.686153 2.526827 3.763451 9 C 3.138032 3.808141 3.511951 3.410700 4.365215 10 H 3.808102 4.632692 4.028125 3.641399 4.954910 11 C 3.511942 4.028172 3.605896 3.596238 4.187928 12 H 3.410764 3.641522 3.596340 3.883752 3.974836 13 H 4.365179 4.954935 4.187890 3.974680 4.676418 14 C 2.539184 3.006531 3.447273 3.652659 4.356430 15 H 3.459494 3.893661 4.419107 4.527542 5.378669 16 H 2.712111 2.777575 3.740838 4.201877 4.463558 6 7 8 9 10 6 C 0.000000 7 H 1.098234 0.000000 8 H 1.097433 1.764294 0.000000 9 C 2.539134 3.459454 2.712078 0.000000 10 H 3.006440 3.893567 2.777495 1.091687 0.000000 11 C 3.447223 4.419087 3.740761 1.333707 2.092997 12 H 3.652662 4.527580 4.201849 2.117790 3.075606 13 H 4.356352 5.378618 4.463432 2.119286 2.436581 14 C 1.557846 2.172758 2.178837 1.504287 2.209909 15 H 2.172760 2.396647 2.563087 2.143848 2.465771 16 H 2.178796 2.563031 3.076021 2.146481 3.081255 11 12 13 14 15 11 C 0.000000 12 H 1.087927 0.000000 13 H 1.087014 1.849263 0.000000 14 C 2.520249 2.787638 3.510960 0.000000 15 H 3.318161 3.695294 4.213626 1.098232 0.000000 16 H 2.686297 2.526984 3.763593 1.097429 1.764290 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): 4.9268809 2.6773944 1.9611318 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5265451681 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000068 -0.000030 Rot= 1.000000 -0.000008 -0.000140 0.000084 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608755610 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.37D-02 5.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.70D-03 3.00D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.13D-05 1.18D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.64D-08 4.36D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.13D-11 7.97D-07. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.01D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 246 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 0.000160240 -0.000299911 -0.000115458 2 1 0.000023716 -0.000004715 0.000075255 3 6 0.000549789 -0.000087319 -0.001395113 4 1 0.000025664 -0.000028929 -0.000220121 5 1 0.000047144 0.000008481 -0.000144250 6 6 0.000131046 -0.000239414 0.000211927 7 1 0.000035623 -0.000016587 0.000036124 8 1 -0.000009653 -0.000034616 0.000033628 9 6 -0.000158795 -0.000110090 0.000303756 10 1 -0.000024071 -0.000062076 -0.000045657 11 6 -0.000554500 0.001012798 0.000968456 12 1 -0.000025733 0.000149645 0.000163350 13 1 -0.000047355 0.000115400 0.000086928 14 6 -0.000127705 -0.000316237 0.000046477 15 1 -0.000035035 -0.000037891 -0.000010343 16 1 0.000009625 -0.000048540 0.000005041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395113 RMS 0.000328919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 47 Maximum DWI gradient std dev = 0.040128034 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32382 NET REACTION COORDINATE UP TO THIS POINT = 9.39205 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137208 -0.653975 -1.423809 2 1 0 -0.752201 -0.788806 -2.042447 3 6 0 0.804916 -1.731513 -1.009512 4 1 0 1.687388 -1.648740 -0.378477 5 1 0 0.498176 -2.737471 -1.284290 6 6 0 0.461746 0.765757 -1.047308 7 1 0 0.346384 1.419827 -1.922089 8 1 0 1.508519 0.842701 -0.726710 9 6 0 -0.137187 0.665287 1.418500 10 1 0 0.752519 1.049380 1.921331 11 6 0 -0.806674 -0.345769 1.973596 12 1 0 -1.689539 -0.772924 1.502542 13 1 0 -0.501083 -0.785789 2.919396 14 6 0 -0.460020 1.294815 0.091036 15 1 0 -0.343170 2.384969 0.156381 16 1 0 -1.506869 1.101118 -0.175445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091761 0.000000 3 C 1.333629 2.092908 0.000000 4 H 2.117861 3.075691 1.088032 0.000000 5 H 2.119132 2.436296 1.086989 1.849340 0.000000 6 C 1.504233 2.209216 2.521023 2.789145 3.511424 7 H 2.143057 2.469703 3.312703 3.687430 4.208677 8 H 2.146271 3.082829 2.683582 2.522011 3.761559 9 C 3.145547 3.804048 3.539414 3.451511 4.391757 10 H 3.803943 4.621108 4.040538 3.666463 4.967992 11 C 3.539528 4.040773 3.662846 3.667469 4.246963 12 H 3.451765 3.666851 3.667644 3.963449 4.051170 13 H 4.391836 4.968194 4.246922 4.050933 4.741156 14 C 2.539531 2.996430 3.459759 3.673734 4.366806 15 H 3.458749 3.882654 4.429767 4.547532 5.387281 16 H 2.709567 2.761708 3.750176 4.219742 4.470404 6 7 8 9 10 6 C 0.000000 7 H 1.098344 0.000000 8 H 1.097468 1.764246 0.000000 9 C 2.539493 3.458715 2.709567 0.000000 10 H 2.996298 3.882532 2.761589 1.091762 0.000000 11 C 3.459803 4.429812 3.750231 1.333634 2.092906 12 H 3.673867 4.547663 4.219879 2.117855 3.075683 13 H 4.366816 5.387293 4.470411 2.119135 2.436289 14 C 1.557364 2.172231 2.179050 1.504223 2.209178 15 H 2.172235 2.393120 2.566552 2.143053 2.469692 16 H 2.179004 2.566494 3.076238 2.146308 3.082852 11 12 13 14 15 11 C 0.000000 12 H 1.088027 0.000000 13 H 1.086988 1.849343 0.000000 14 C 2.521055 2.789195 3.511442 0.000000 15 H 3.312708 3.687430 4.208669 1.098344 0.000000 16 H 2.683678 2.522110 3.761657 1.097462 1.764250 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): 4.9635981 2.6311368 1.9441170 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1989381189 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.70D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000098 -0.000045 Rot= 1.000000 -0.000004 -0.000156 0.000092 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608980233 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.37D-02 5.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.98D-03 3.05D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.25D-05 1.22D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.88D-08 4.28D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.29D-11 7.90D-07. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.10D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 246 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 0.000137226 -0.000327430 -0.000059566 2 1 0.000034672 -0.000015197 0.000087534 3 6 0.000513684 -0.000004493 -0.001219273 4 1 0.000007791 -0.000012603 -0.000213012 5 1 0.000045062 0.000005539 -0.000122660 6 6 0.000076624 -0.000216632 0.000159283 7 1 0.000020552 -0.000014513 0.000024406 8 1 -0.000005550 -0.000026754 0.000022033 9 6 -0.000136728 -0.000171267 0.000290067 10 1 -0.000035192 -0.000077942 -0.000045418 11 6 -0.000516395 0.000933862 0.000789877 12 1 -0.000007705 0.000154587 0.000147202 13 1 -0.000045386 0.000097385 0.000075215 14 6 -0.000073728 -0.000262195 0.000062304 15 1 -0.000020287 -0.000027963 -0.000004505 16 1 0.000005360 -0.000034384 0.000006513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219273 RMS 0.000291551 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 = 0.000000156 at pt 61 Maximum DWI gradient std dev = 0.051270794 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32380 NET REACTION COORDINATE UP TO THIS POINT = 9.71586 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137872 -0.657073 -1.425819 2 1 0 -0.761561 -0.790054 -2.030336 3 6 0 0.818335 -1.735391 -1.035201 4 1 0 1.711745 -1.654758 -0.419305 5 1 0 0.511576 -2.739922 -1.315036 6 6 0 0.462786 0.761095 -1.044000 7 1 0 0.350323 1.417131 -1.917834 8 1 0 1.509106 0.835872 -0.721286 9 6 0 -0.137825 0.664770 1.422155 10 1 0 0.761930 1.039179 1.914459 11 6 0 -0.820172 -0.328590 1.993154 12 1 0 -1.713994 -0.745504 1.533500 13 1 0 -0.514607 -0.763833 2.941143 14 6 0 -0.461002 1.289259 0.092458 15 1 0 -0.347049 2.379960 0.155723 16 1 0 -1.507403 1.092545 -0.173735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091835 0.000000 3 C 1.333560 2.092851 0.000000 4 H 2.117905 3.075772 1.088123 0.000000 5 H 2.119006 2.436086 1.086964 1.849410 0.000000 6 C 1.504179 2.208608 2.521693 2.790428 3.511831 7 H 2.142320 2.473986 3.307033 3.679071 4.203624 8 H 2.146051 3.084344 2.680877 2.517041 3.759509 9 C 3.151861 3.798059 3.565615 3.491718 4.416544 10 H 3.797917 4.607443 4.049928 3.688618 4.977340 11 C 3.565827 4.050291 3.719507 3.740226 4.304903 12 H 3.492105 3.689179 3.740427 4.046712 4.128561 13 H 4.416728 4.977678 4.304878 4.128318 4.803440 14 C 2.540083 2.986659 3.472294 3.694586 4.377355 15 H 3.458322 3.872940 4.439881 4.565988 5.395698 16 H 2.708469 2.747258 3.761436 4.239209 4.479581 6 7 8 9 10 6 C 0.000000 7 H 1.098461 0.000000 8 H 1.097507 1.764190 0.000000 9 C 2.540065 3.458303 2.708504 0.000000 10 H 2.986520 3.872820 2.747136 1.091836 0.000000 11 C 3.472420 4.439980 3.761608 1.333567 2.092853 12 H 3.694823 4.566191 4.239479 2.117919 3.075780 13 H 4.377450 5.395773 4.479716 2.119009 2.436079 14 C 1.556881 2.171606 2.179235 1.504168 2.208572 15 H 2.171611 2.390190 2.568787 2.142313 2.474002 16 H 2.179189 2.568731 3.076527 2.146066 3.084360 11 12 13 14 15 11 C 0.000000 12 H 1.088125 0.000000 13 H 1.086964 1.849412 0.000000 14 C 2.521722 2.790493 3.511846 0.000000 15 H 3.306999 3.679040 4.203579 1.098462 0.000000 16 H 2.680917 2.517093 3.759554 1.097502 1.764200 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): 5.0014792 2.5866260 1.9276944 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8851313915 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000129 -0.000059 Rot= 1.000000 -0.000002 -0.000168 0.000093 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609178835 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.36D-02 5.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.28D-03 3.12D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.39D-05 1.24D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.13D-08 4.18D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.45D-11 9.08D-07. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.19D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 246 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 0.000120015 -0.000353226 -0.000013053 2 1 0.000049590 -0.000023627 0.000100221 3 6 0.000477636 0.000068509 -0.001067560 4 1 -0.000013039 0.000000267 -0.000209114 5 1 0.000043060 0.000002422 -0.000104439 6 6 0.000034559 -0.000194392 0.000117257 7 1 0.000008931 -0.000012810 0.000015369 8 1 -0.000002765 -0.000019847 0.000012505 9 6 -0.000121114 -0.000223159 0.000279596 10 1 -0.000050118 -0.000092527 -0.000046938 11 6 -0.000478022 0.000864321 0.000635000 12 1 0.000013896 0.000160778 0.000135753 13 1 -0.000043263 0.000081624 0.000065622 14 6 -0.000032855 -0.000216058 0.000072471 15 1 -0.000008840 -0.000020042 -0.000000046 16 1 0.000002331 -0.000022233 0.000007358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067560 RMS 0.000261463 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 = 0.000000146 at pt 63 Maximum DWI gradient std dev = 0.066298507 at pt 191 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 = 0.32380 NET REACTION COORDINATE UP TO THIS POINT = 10.03966 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138134 -0.660667 -1.426898 2 1 0 -0.771908 -0.793267 -2.015545 3 6 0 0.832533 -1.738511 -1.060448 4 1 0 1.737508 -1.658474 -0.461436 5 1 0 0.526175 -2.742086 -1.344041 6 6 0 0.463026 0.756441 -1.041324 7 1 0 0.351688 1.413772 -1.914483 8 1 0 1.509362 0.829930 -0.718215 9 6 0 -0.138064 0.663223 1.425578 10 1 0 0.772334 1.025670 1.907318 11 6 0 -0.834408 -0.311263 2.011856 12 1 0 -1.739832 -0.715596 1.563598 13 1 0 -0.529249 -0.743017 2.961546 14 6 0 -0.461224 1.284186 0.094282 15 1 0 -0.348397 2.375210 0.156149 16 1 0 -1.507651 1.086341 -0.171160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091909 0.000000 3 C 1.333501 2.092827 0.000000 4 H 2.117955 3.075875 1.088211 0.000000 5 H 2.118903 2.435946 1.086942 1.849469 0.000000 6 C 1.504133 2.208113 2.522239 2.791485 3.512167 7 H 2.141645 2.478650 3.301133 3.670223 4.198453 8 H 2.145781 3.085778 2.678080 2.511999 3.757341 9 C 3.156832 3.790046 3.590363 3.531128 4.439384 10 H 3.789846 4.591521 4.056101 3.707719 4.982762 11 C 3.590675 4.056623 3.775550 3.814040 4.361437 12 H 3.531691 3.708527 3.814319 4.132998 4.206639 13 H 4.439665 4.983256 4.361410 4.206311 4.862949 14 C 2.540801 2.977197 3.484811 3.715170 4.388006 15 H 3.458222 3.864565 4.449428 4.582905 5.403903 16 H 2.708786 2.734228 3.774531 4.260203 4.490986 6 7 8 9 10 6 C 0.000000 7 H 1.098585 0.000000 8 H 1.097551 1.764125 0.000000 9 C 2.540787 3.458206 2.708810 0.000000 10 H 2.977019 3.864418 2.734035 1.091910 0.000000 11 C 3.485001 4.449574 3.774767 1.333506 2.092830 12 H 3.715520 4.583199 4.260585 2.117983 3.075895 13 H 4.388160 5.404022 4.491185 2.118899 2.435933 14 C 1.556390 2.170888 2.179382 1.504120 2.208075 15 H 2.170890 2.387886 2.569761 2.141632 2.478687 16 H 2.179354 2.569733 3.076911 2.145779 3.085787 11 12 13 14 15 11 C 0.000000 12 H 1.088216 0.000000 13 H 1.086942 1.849465 0.000000 14 C 2.522264 2.791569 3.512176 0.000000 15 H 3.301059 3.670161 4.198369 1.098586 0.000000 16 H 2.678080 2.512025 3.757348 1.097548 1.764138 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): 5.0403415 2.5440906 1.9119504 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5870879590 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000160 -0.000073 Rot= 1.000000 0.000000 -0.000179 0.000090 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609356085 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.35D-02 5.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.61D-03 3.19D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.54D-05 1.25D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.39D-08 4.06D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.62D-11 9.60D-07. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.27D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 245 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 0.000107950 -0.000375575 0.000025827 2 1 0.000067788 -0.000029993 0.000112425 3 6 0.000442697 0.000130326 -0.000939752 4 1 -0.000036454 0.000009979 -0.000207118 5 1 0.000041167 -0.000000071 -0.000088806 6 6 0.000002845 -0.000172502 0.000083254 7 1 0.000000124 -0.000011728 0.000009072 8 1 -0.000001650 -0.000013955 0.000004578 9 6 -0.000109597 -0.000266949 0.000270749 10 1 -0.000068599 -0.000106012 -0.000050254 11 6 -0.000441164 0.000804923 0.000505930 12 1 0.000038046 0.000166914 0.000127898 13 1 -0.000041129 0.000068059 0.000057388 14 6 -0.000003033 -0.000176644 0.000077659 15 1 -0.000000231 -0.000014580 0.000003153 16 1 0.000001237 -0.000012194 0.000007997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939752 RMS 0.000238273 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 = 0.000000166 at pt 81 Maximum DWI gradient std dev = 0.085104417 at pt 191 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 = 0.32381 NET REACTION COORDINATE UP TO THIS POINT = 10.36347 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138054 -0.664714 -1.427008 2 1 0 -0.783021 -0.798382 -1.998122 3 6 0 0.847343 -1.740878 -1.085148 4 1 0 1.764337 -1.659959 -0.504659 5 1 0 0.541751 -2.743962 -1.371220 6 6 0 0.462514 0.751861 -1.039264 7 1 0 0.350580 1.409800 -1.912053 8 1 0 1.509310 0.824982 -0.717396 9 6 0 -0.137942 0.660609 1.428692 10 1 0 0.783597 1.008828 1.899794 11 6 0 -0.849213 -0.293857 2.029679 12 1 0 -1.766787 -0.683299 1.592875 13 1 0 -0.544747 -0.723414 2.980565 14 6 0 -0.460756 1.279606 0.096444 15 1 0 -0.347352 2.370741 0.157646 16 1 0 -1.507658 1.082459 -0.167856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091979 0.000000 3 C 1.333450 2.092823 0.000000 4 H 2.118026 3.076000 1.088298 0.000000 5 H 2.118810 2.435839 1.086923 1.849516 0.000000 6 C 1.504095 2.207718 2.522686 2.792386 3.512443 7 H 2.141038 2.483652 3.295044 3.660994 4.193183 8 H 2.145480 3.087127 2.675272 2.507035 3.755133 9 C 3.160328 3.779925 3.613491 3.569530 4.460111 10 H 3.779560 4.573188 4.058919 3.723663 4.984120 11 C 3.613989 4.059816 3.830707 3.888412 4.416323 12 H 3.570498 3.725090 3.888953 4.221652 4.285036 13 H 4.460533 4.984949 4.416239 4.284363 4.919464 14 C 2.541626 2.968013 3.497229 3.735425 4.398655 15 H 3.458429 3.857523 4.458390 4.598306 5.411850 16 H 2.710433 2.722597 3.789286 4.282551 4.504405 6 7 8 9 10 6 C 0.000000 7 H 1.098715 0.000000 8 H 1.097601 1.764050 0.000000 9 C 2.541590 3.458398 2.710378 0.000000 10 H 2.967690 3.857260 2.722157 1.091984 0.000000 11 C 3.497508 4.458610 3.789572 1.333453 2.092828 12 H 3.735989 4.598785 4.283115 2.118059 3.076028 13 H 4.398867 5.412016 4.504619 2.118801 2.435821 14 C 1.555884 2.170087 2.179491 1.504078 2.207669 15 H 2.170081 2.386247 2.569487 2.141018 2.483733 16 H 2.179501 2.569518 3.077399 2.145470 3.087142 11 12 13 14 15 11 C 0.000000 12 H 1.088303 0.000000 13 H 1.086924 1.849506 0.000000 14 C 2.522713 2.792493 3.512448 0.000000 15 H 3.294912 3.660851 4.193044 1.098718 0.000000 16 H 2.675248 2.507034 3.755120 1.097600 1.764066 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): 5.0800046 2.5036955 1.8969411 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3062188832 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000190 -0.000085 Rot= 1.000000 0.000002 -0.000192 0.000086 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609516281 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D-02 5.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.97D-03 3.27D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.70D-05 1.25D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.66D-08 3.71D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.80D-11 9.06D-07. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.34D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 244 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 0.000100886 -0.000393764 0.000056044 2 1 0.000087915 -0.000034457 0.000123971 3 6 0.000409649 0.000180659 -0.000834462 4 1 -0.000061803 0.000018017 -0.000206893 5 1 0.000039889 -0.000001756 -0.000075833 6 6 -0.000020732 -0.000152399 0.000056315 7 1 -0.000006464 -0.000011499 0.000005404 8 1 -0.000002611 -0.000009658 -0.000001806 9 6 -0.000101381 -0.000302548 0.000265474 10 1 -0.000090101 -0.000118841 -0.000055264 11 6 -0.000407768 0.000756969 0.000400847 12 1 0.000065315 0.000172716 0.000121925 13 1 -0.000039547 0.000056822 0.000050430 14 6 0.000018299 -0.000143816 0.000079651 15 1 0.000006073 -0.000011707 0.000005341 16 1 0.000002382 -0.000004739 0.000008857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834462 RMS 0.000221377 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 = 0.000000210 at pt 13 Maximum DWI gradient std dev = 0.106987843 at pt 190 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 = 0.32383 NET REACTION COORDINATE UP TO THIS POINT = 10.68729 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137691 -0.669164 -1.426165 2 1 0 -0.794679 -0.805255 -1.978188 3 6 0 0.862575 -1.742524 -1.109286 4 1 0 1.791855 -1.659332 -0.548845 5 1 0 0.558074 -2.745560 -1.396630 6 6 0 0.461332 0.747385 -1.037760 7 1 0 0.347226 1.405271 -1.910477 8 1 0 1.508981 0.821013 -0.718607 9 6 0 -0.137526 0.656976 1.431486 10 1 0 0.795447 0.988871 1.891907 11 6 0 -0.864395 -0.276422 2.046627 12 1 0 -1.794404 -0.648870 1.621247 13 1 0 -0.560897 -0.705002 2.998244 14 6 0 -0.459678 1.275488 0.098892 15 1 0 -0.344164 2.366536 0.160132 16 1 0 -1.507445 1.080692 -0.163953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092046 0.000000 3 C 1.333406 2.092834 0.000000 4 H 2.118107 3.076138 1.088382 0.000000 5 H 2.118730 2.435761 1.086908 1.849553 0.000000 6 C 1.504064 2.207410 2.523045 2.793137 3.512664 7 H 2.140501 2.488968 3.288785 3.651408 4.187827 8 H 2.145157 3.088388 2.672488 2.502188 3.752916 9 C 3.162365 3.767737 3.635013 3.606869 4.478767 10 H 3.767137 4.552475 4.058594 3.736720 4.981646 11 C 3.635753 4.060007 3.884799 3.962900 4.469461 12 H 3.608340 3.738962 3.963764 4.311796 4.363238 13 H 4.479364 4.982929 4.469287 4.362113 4.973017 14 C 2.542502 2.959050 3.509479 3.755280 4.409221 15 H 3.458901 3.851706 4.466768 4.612249 5.419508 16 H 2.713236 2.712247 3.805417 4.305955 4.519521 6 7 8 9 10 6 C 0.000000 7 H 1.098849 0.000000 8 H 1.097656 1.763969 0.000000 9 C 2.542436 3.458850 2.713078 0.000000 10 H 2.958530 3.851288 2.711474 1.092054 0.000000 11 C 3.509868 4.467078 3.805758 1.333405 2.092840 12 H 3.756087 4.612932 4.306719 2.118133 3.076163 13 H 4.409502 5.419731 4.519746 2.118716 2.435745 14 C 1.555356 2.169217 2.179558 1.504043 2.207350 15 H 2.169198 2.385262 2.568068 2.140475 2.489120 16 H 2.179614 2.568171 3.077970 2.145142 3.088414 11 12 13 14 15 11 C 0.000000 12 H 1.088385 0.000000 13 H 1.086907 1.849543 0.000000 14 C 2.523071 2.793243 3.512667 0.000000 15 H 3.288575 3.651126 4.187624 1.098854 0.000000 16 H 2.672439 2.502132 3.752884 1.097655 1.763986 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): 5.1204844 2.4654624 1.8826717 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0433105275 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.47D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000215 -0.000097 Rot= 1.000000 0.000003 -0.000207 0.000082 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609662914 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.32D-02 5.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-02 3.34D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.87D-05 1.24D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.92D-08 3.80D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.98D-11 8.49D-07. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.41D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 244 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 0.000097663 -0.000407970 0.000077688 2 1 0.000109178 -0.000037158 0.000134449 3 6 0.000377203 0.000221292 -0.000745785 4 1 -0.000087720 0.000024174 -0.000208972 5 1 0.000039157 -0.000002658 -0.000065222 6 6 -0.000037048 -0.000134882 0.000035957 7 1 -0.000011068 -0.000012092 0.000004092 8 1 -0.000005304 -0.000006924 -0.000006892 9 6 -0.000097105 -0.000327475 0.000263845 10 1 -0.000112421 -0.000129079 -0.000060328 11 6 -0.000375348 0.000715276 0.000313489 12 1 0.000092439 0.000176811 0.000117082 13 1 -0.000038722 0.000047905 0.000044350 14 6 0.000033343 -0.000116782 0.000079631 15 1 0.000010491 -0.000011029 0.000006670 16 1 0.000005262 0.000000590 0.000009945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745785 RMS 0.000208697 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 = 0.000000212 at pt 21 Maximum DWI gradient std dev = 0.130531232 at pt 188 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 = 0.32385 NET REACTION COORDINATE UP TO THIS POINT = 11.01114 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137101 -0.673968 -1.424380 2 1 0 -0.806729 -0.813704 -1.955762 3 6 0 0.878052 -1.743514 -1.132936 4 1 0 1.819801 -1.656779 -0.594104 5 1 0 0.574900 -2.746898 -1.420437 6 6 0 0.459605 0.743008 -1.036704 7 1 0 0.341970 1.400232 -1.909625 8 1 0 1.508427 0.817907 -0.721532 9 6 0 -0.136926 0.652458 1.433998 10 1 0 0.807507 0.966215 1.883793 11 6 0 -0.879763 -0.259015 2.062696 12 1 0 -1.822200 -0.612664 1.648580 13 1 0 -0.577551 -0.687705 3.014657 14 6 0 -0.458069 1.271796 0.101573 15 1 0 -0.339116 2.362577 0.163469 16 1 0 -1.507009 1.080784 -0.159597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092111 0.000000 3 C 1.333370 2.092863 0.000000 4 H 2.118196 3.076288 1.088464 0.000000 5 H 2.118660 2.435716 1.086894 1.849585 0.000000 6 C 1.504036 2.207175 2.523321 2.793744 3.512832 7 H 2.140033 2.494625 3.282342 3.641414 4.182374 8 H 2.144813 3.089567 2.669738 2.497451 3.750703 9 C 3.163041 3.753497 3.655135 3.643426 4.495567 10 H 3.752820 4.529465 4.055646 3.747641 4.975868 11 C 3.655940 4.057218 3.937729 4.037322 4.520821 12 H 3.644956 3.750051 4.038195 4.402723 4.440711 13 H 4.496217 4.977294 4.520624 4.439544 5.023791 14 C 2.543376 2.950170 3.521551 3.774812 4.419666 15 H 3.459574 3.846890 4.474611 4.624939 5.426870 16 H 2.716971 2.702904 3.822639 4.330209 4.535991 6 7 8 9 10 6 C 0.000000 7 H 1.098987 0.000000 8 H 1.097712 1.763885 0.000000 9 C 2.543308 3.459526 2.716775 0.000000 10 H 2.949603 3.846442 2.702037 1.092114 0.000000 11 C 3.521965 4.474937 3.822975 1.333361 2.092863 12 H 3.775610 4.625603 4.330939 2.118190 3.076287 13 H 4.419972 5.427112 4.536218 2.118648 2.435711 14 C 1.554805 2.168289 2.179593 1.504017 2.207118 15 H 2.168265 2.384891 2.565667 2.140007 2.494812 16 H 2.179674 2.565808 3.078592 2.144793 3.089588 11 12 13 14 15 11 C 0.000000 12 H 1.088460 0.000000 13 H 1.086893 1.849580 0.000000 14 C 2.523333 2.793792 3.512830 0.000000 15 H 3.282089 3.641037 4.182145 1.098992 0.000000 16 H 2.669660 2.497322 3.750644 1.097712 1.763899 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): 5.1619046 2.4293108 1.8691077 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7983328949 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000236 -0.000110 Rot= 1.000000 0.000000 -0.000222 0.000079 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609798452 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.31D-02 5.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-02 3.42D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D-05 1.22D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.19D-08 3.70D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.15D-11 8.50D-07. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 244 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 0.000096485 -0.000420497 0.000093545 2 1 0.000132355 -0.000038340 0.000144421 3 6 0.000346952 0.000254671 -0.000671936 4 1 -0.000115877 0.000028205 -0.000212425 5 1 0.000038638 -0.000002875 -0.000056326 6 6 -0.000047272 -0.000119489 0.000021168 7 1 -0.000013944 -0.000013257 0.000004514 8 1 -0.000008797 -0.000005094 -0.000011141 9 6 -0.000095991 -0.000341789 0.000262126 10 1 -0.000133258 -0.000135170 -0.000064157 11 6 -0.000343612 0.000675086 0.000240546 12 1 0.000116418 0.000178618 0.000114260 13 1 -0.000038266 0.000040842 0.000038630 14 6 0.000043888 -0.000094003 0.000078496 15 1 0.000013447 -0.000011884 0.000007305 16 1 0.000008833 0.000004976 0.000010975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675086 RMS 0.000198970 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 = 0.000000298 at pt 15 Maximum DWI gradient std dev = 0.155246316 at pt 187 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 = 0.32387 NET REACTION COORDINATE UP TO THIS POINT = 11.33502 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136353 -0.679081 -1.421688 2 1 0 -0.818972 -0.823542 -1.930931 3 6 0 0.893608 -1.743914 -1.156186 4 1 0 1.847869 -1.652519 -0.640481 5 1 0 0.591997 -2.747993 -1.442841 6 6 0 0.457444 0.738728 -1.035993 7 1 0 0.335135 1.394730 -1.909368 8 1 0 1.507690 0.815567 -0.725872 9 6 0 -0.136242 0.647162 1.436244 10 1 0 0.819500 0.941184 1.875488 11 6 0 -0.895157 -0.241679 2.077930 12 1 0 -1.849863 -0.574927 1.674968 13 1 0 -0.594499 -0.671441 3.029887 14 6 0 -0.456010 1.268501 0.104441 15 1 0 -0.332454 2.358841 0.167537 16 1 0 -1.506362 1.082533 -0.154925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092173 0.000000 3 C 1.333340 2.092903 0.000000 4 H 2.118290 3.076443 1.088540 0.000000 5 H 2.118597 2.435688 1.086883 1.849611 0.000000 6 C 1.504009 2.206998 2.523529 2.794240 3.512955 7 H 2.139635 2.500631 3.275707 3.631000 4.176814 8 H 2.144457 3.090663 2.667060 2.492882 3.748532 9 C 3.162437 3.737239 3.674035 3.679405 4.510714 10 H 3.736752 4.504183 4.050468 3.756985 4.967201 11 C 3.674597 4.051584 3.989474 4.111499 4.570456 12 H 3.680378 3.758597 4.112007 4.493966 4.517259 13 H 4.511178 4.968223 4.570325 4.516556 5.071995 14 C 2.544217 2.941279 3.533453 3.794091 4.429968 15 H 3.460402 3.842893 4.481971 4.636562 5.433937 16 H 2.721486 2.694406 3.840727 4.355128 4.553544 6 7 8 9 10 6 C 0.000000 7 H 1.099127 0.000000 8 H 1.097769 1.763797 0.000000 9 C 2.544171 3.460371 2.721326 0.000000 10 H 2.940883 3.842583 2.693781 1.092166 0.000000 11 C 3.533730 4.482187 3.840931 1.333324 2.092892 12 H 3.794558 4.636942 4.355533 2.118251 3.076410 13 H 4.430185 5.434107 4.553692 2.118587 2.435691 14 C 1.554235 2.167318 2.179607 1.503999 2.206959 15 H 2.167299 2.385103 2.562421 2.139616 2.500768 16 H 2.179682 2.562546 3.079246 2.144434 3.090661 11 12 13 14 15 11 C 0.000000 12 H 1.088530 0.000000 13 H 1.086882 1.849610 0.000000 14 C 2.523520 2.794210 3.512945 0.000000 15 H 3.275506 3.630685 4.176640 1.099131 0.000000 16 H 2.666975 2.492726 3.748460 1.097768 1.763803 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): 5.2043612 2.3951248 1.8561884 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5704581712 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000254 -0.000122 Rot= 1.000000 -0.000007 -0.000238 0.000081 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609924734 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.29D-02 5.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-02 3.49D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.23D-05 1.18D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.46D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.33D-11 8.53D-07. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.52D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 244 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 0.000096778 -0.000431166 0.000103569 2 1 0.000156548 -0.000038240 0.000152907 3 6 0.000318834 0.000281444 -0.000611244 4 1 -0.000145462 0.000030554 -0.000213984 5 1 0.000038314 -0.000002579 -0.000048813 6 6 -0.000053583 -0.000105970 0.000010001 7 1 -0.000015625 -0.000014734 0.000006000 8 1 -0.000012573 -0.000003715 -0.000014787 9 6 -0.000095836 -0.000349535 0.000259323 10 1 -0.000152980 -0.000138233 -0.000067359 11 6 -0.000315499 0.000638081 0.000182154 12 1 0.000139931 0.000179067 0.000112797 13 1 -0.000037944 0.000035170 0.000033251 14 6 0.000051079 -0.000075081 0.000076607 15 1 0.000015342 -0.000013793 0.000007523 16 1 0.000012676 0.000008731 0.000012056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638081 RMS 0.000191774 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 = 0.000000347 at pt 13 Maximum DWI gradient std dev = 0.180586900 at pt 186 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 = 0.32389 NET REACTION COORDINATE UP TO THIS POINT = 11.65891 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135547 -0.684456 -1.418233 2 1 0 -0.831064 -0.834580 -1.904116 3 6 0 0.909070 -1.743792 -1.179083 4 1 0 1.875600 -1.646766 -0.687693 5 1 0 0.609204 -2.748858 -1.464068 6 6 0 0.454930 0.734541 -1.035570 7 1 0 0.326968 1.388833 -1.909593 8 1 0 1.506786 0.813924 -0.731404 9 6 0 -0.135525 0.641150 1.438232 10 1 0 0.831276 0.913987 1.866933 11 6 0 -0.910451 -0.224367 2.092486 12 1 0 -1.877181 -0.535741 1.700677 13 1 0 -0.611555 -0.656028 3.044126 14 6 0 -0.453579 1.265526 0.107454 15 1 0 -0.324415 2.355255 0.172238 16 1 0 -1.505522 1.085703 -0.150021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092225 0.000000 3 C 1.333313 2.092942 0.000000 4 H 2.118375 3.076583 1.088604 0.000000 5 H 2.118538 2.435667 1.086873 1.849628 0.000000 6 C 1.503991 2.206874 2.523682 2.794627 3.513043 7 H 2.139300 2.506917 3.268918 3.620243 4.171167 8 H 2.144102 3.091659 2.664506 2.488559 3.746446 9 C 3.160713 3.719252 3.691810 3.714665 4.524391 10 H 3.719056 4.476793 4.043273 3.764861 4.955937 11 C 3.692011 4.043697 4.040108 4.185056 4.618602 12 H 3.714942 3.765395 4.185164 4.584981 4.592995 13 H 4.524558 4.956325 4.618552 4.592818 5.118008 14 C 2.545038 2.932465 3.545135 3.812974 4.440097 15 H 3.461360 3.839660 4.488847 4.647119 5.440690 16 H 2.726707 2.686862 3.859438 4.380350 4.571940 6 7 8 9 10 6 C 0.000000 7 H 1.099267 0.000000 8 H 1.097825 1.763695 0.000000 9 C 2.545005 3.461338 2.726602 0.000000 10 H 2.932297 3.839526 2.686575 1.092213 0.000000 11 C 3.545208 4.488903 3.859461 1.333296 2.092925 12 H 3.813057 4.647182 4.380393 2.118328 3.076539 13 H 4.440156 5.440736 4.571953 2.118530 2.435670 14 C 1.553652 2.166318 2.179600 1.503986 2.206853 15 H 2.166309 2.385853 2.558431 2.139293 2.506964 16 H 2.179652 2.558515 3.079914 2.144077 3.091637 11 12 13 14 15 11 C 0.000000 12 H 1.088593 0.000000 13 H 1.086872 1.849630 0.000000 14 C 2.523661 2.794560 3.513028 0.000000 15 H 3.268828 3.620092 4.171093 1.099268 0.000000 16 H 2.664438 2.488432 3.746382 1.097823 1.763697 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): 5.2480392 2.3626998 1.8438069 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3578353466 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000271 -0.000130 Rot= 1.000000 -0.000013 -0.000256 0.000091 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610042961 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.27D-02 5.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-02 3.56D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.41D-05 1.14D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.72D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.50D-11 8.74D-07. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.57D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 244 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 0.000098803 -0.000436321 0.000106859 2 1 0.000178069 -0.000036927 0.000156970 3 6 0.000289927 0.000300044 -0.000558493 4 1 -0.000170980 0.000031582 -0.000211210 5 1 0.000038000 -0.000001842 -0.000042449 6 6 -0.000056949 -0.000094239 0.000000930 7 1 -0.000016443 -0.000016306 0.000008072 8 1 -0.000016640 -0.000002979 -0.000017507 9 6 -0.000097040 -0.000353761 0.000258281 10 1 -0.000172511 -0.000139471 -0.000070396 11 6 -0.000288750 0.000607002 0.000135237 12 1 0.000164054 0.000177850 0.000110755 13 1 -0.000037680 0.000030698 0.000028503 14 6 0.000055214 -0.000060318 0.000073789 15 1 0.000016293 -0.000016402 0.000007415 16 1 0.000016634 0.000011391 0.000013244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607002 RMS 0.000185939 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 = 0.000000384 at pt 15 Maximum DWI gradient std dev = 0.205004664 at pt 184 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 = 0.32391 NET REACTION COORDINATE UP TO THIS POINT = 11.98282 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134790 -0.690065 -1.414208 2 1 0 -0.842663 -0.846641 -1.875846 3 6 0 0.924314 -1.743225 -1.201680 4 1 0 1.902609 -1.639729 -0.735425 5 1 0 0.626440 -2.749519 -1.484373 6 6 0 0.452142 0.730410 -1.035381 7 1 0 0.317733 1.382603 -1.910179 8 1 0 1.505726 0.812858 -0.737891 9 6 0 -0.134836 0.634517 1.440006 10 1 0 0.842644 0.884926 1.858152 11 6 0 -0.925564 -0.206977 2.106539 12 1 0 -1.903912 -0.495211 1.725874 13 1 0 -0.628647 -0.641186 3.057629 14 6 0 -0.450858 1.262758 0.110568 15 1 0 -0.315280 2.351719 0.177439 16 1 0 -1.504511 1.089978 -0.144955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092264 0.000000 3 C 1.333290 2.092982 0.000000 4 H 2.118441 3.076698 1.088653 0.000000 5 H 2.118488 2.435664 1.086864 1.849639 0.000000 6 C 1.503985 2.206806 2.523781 2.794886 3.513101 7 H 2.139020 2.513409 3.262010 3.609206 4.165458 8 H 2.143746 3.092541 2.662085 2.484493 3.744450 9 C 3.158125 3.699963 3.708633 3.749117 4.536875 10 H 3.699999 4.447621 4.034405 3.771479 4.942511 11 C 3.708555 4.034282 4.089795 4.257711 4.665606 12 H 3.748918 3.771225 4.257579 4.675202 4.668005 13 H 4.536800 4.942387 4.665608 4.668148 5.162373 14 C 2.545868 2.923854 3.556548 3.831311 4.450031 15 H 3.462420 3.837137 4.495234 4.656610 5.447117 16 H 2.732556 2.680396 3.878518 4.405499 4.590940 6 7 8 9 10 6 C 0.000000 7 H 1.099405 0.000000 8 H 1.097879 1.763575 0.000000 9 C 2.545836 3.462397 2.732487 0.000000 10 H 2.923851 3.837126 2.680357 1.092254 0.000000 11 C 3.556463 4.495172 3.878404 1.333278 2.092967 12 H 3.831144 4.656476 4.405316 2.118404 3.076661 13 H 4.449957 5.447061 4.590836 2.118484 2.435665 14 C 1.553063 2.165298 2.179568 1.503982 2.206797 15 H 2.165297 2.387057 2.553818 2.139023 2.513378 16 H 2.179596 2.553864 3.080568 2.143725 3.092511 11 12 13 14 15 11 C 0.000000 12 H 1.088645 0.000000 13 H 1.086862 1.849643 0.000000 14 C 2.523760 2.794822 3.513087 0.000000 15 H 3.262024 3.609212 4.165475 1.099404 0.000000 16 H 2.662047 2.484420 3.744411 1.097875 1.763576 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): 5.2932718 2.3317496 1.8318244 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1579349718 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000287 -0.000136 Rot= 1.000000 -0.000013 -0.000273 0.000104 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610153563 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.25D-02 5.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.20D-02 3.63D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.59D-05 1.10D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.96D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.66D-11 9.37D-07. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.61D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 244 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 0.000103057 -0.000434652 0.000103888 2 1 0.000195238 -0.000034713 0.000156022 3 6 0.000258941 0.000311001 -0.000508557 4 1 -0.000190417 0.000031371 -0.000204915 5 1 0.000037395 -0.000000841 -0.000037059 6 6 -0.000057208 -0.000084216 -0.000005660 7 1 -0.000016405 -0.000017696 0.000010352 8 1 -0.000020576 -0.000002889 -0.000019041 9 6 -0.000101303 -0.000353245 0.000259847 10 1 -0.000190510 -0.000138403 -0.000072366 11 6 -0.000259315 0.000579006 0.000094669 12 1 0.000185692 0.000173814 0.000107287 13 1 -0.000037203 0.000027337 0.000024386 14 6 0.000056010 -0.000049388 0.000069842 15 1 0.000016285 -0.000019141 0.000006988 16 1 0.000020318 0.000012656 0.000014320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579006 RMS 0.000180037 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 = 0.000000403 at pt 17 Maximum DWI gradient std dev = 0.227987529 at pt 183 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 = 0.32392 NET REACTION COORDINATE UP TO THIS POINT = 12.30674 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134190 -0.695882 -1.409757 2 1 0 -0.853521 -0.859572 -1.846490 3 6 0 0.939297 -1.742277 -1.224066 4 1 0 1.928723 -1.631591 -0.783570 5 1 0 0.643679 -2.749994 -1.504012 6 6 0 0.449174 0.726297 -1.035345 7 1 0 0.307733 1.376090 -1.910987 8 1 0 1.504535 0.812232 -0.745039 9 6 0 -0.134278 0.627395 1.441636 10 1 0 0.853350 0.854384 1.849252 11 6 0 -0.940453 -0.189446 2.120207 12 1 0 -1.929840 -0.453528 1.750595 13 1 0 -0.645778 -0.626667 3.070605 14 6 0 -0.447943 1.260095 0.113747 15 1 0 -0.305367 2.348147 0.182990 16 1 0 -1.503355 1.095020 -0.139814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092292 0.000000 3 C 1.333275 2.093030 0.000000 4 H 2.118493 3.076799 1.088693 0.000000 5 H 2.118452 2.435692 1.086855 1.849649 0.000000 6 C 1.503992 2.206796 2.523825 2.795012 3.513129 7 H 2.138789 2.520091 3.254988 3.597892 4.159695 8 H 2.143386 3.093307 2.659789 2.480664 3.742535 9 C 3.154929 3.679695 3.724765 3.782927 4.548496 10 H 3.679899 4.416963 4.024341 3.777334 4.927463 11 C 3.724510 4.023842 4.138708 4.329420 4.711777 12 H 3.782430 3.776553 4.329137 4.764277 4.742281 13 H 4.548272 4.926989 4.711820 4.742636 5.205606 14 C 2.546721 2.915478 3.567691 3.849100 4.459776 15 H 3.463548 3.835195 4.501174 4.665160 5.453229 16 H 2.738912 2.674968 3.897744 4.430349 4.610306 6 7 8 9 10 6 C 0.000000 7 H 1.099539 0.000000 8 H 1.097929 1.763436 0.000000 9 C 2.546691 3.463524 2.738872 0.000000 10 H 2.915591 3.835268 2.675101 1.092284 0.000000 11 C 3.567514 4.501044 3.897558 1.333269 2.093019 12 H 3.848787 4.664914 4.430042 2.118465 3.076770 13 H 4.459625 5.453116 4.610142 2.118453 2.435693 14 C 1.552473 2.164267 2.179510 1.503989 2.206795 15 H 2.164272 2.388624 2.548729 2.138797 2.519997 16 H 2.179519 2.548744 3.081180 2.143369 3.093275 11 12 13 14 15 11 C 0.000000 12 H 1.088687 0.000000 13 H 1.086854 1.849653 0.000000 14 C 2.523809 2.794959 3.513120 0.000000 15 H 3.255076 3.598011 4.159774 1.099536 0.000000 16 H 2.659775 2.480632 3.742517 1.097925 1.763436 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): 5.3404309 2.3019979 1.8201133 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9683353528 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000300 -0.000141 Rot= 1.000000 -0.000010 -0.000279 0.000112 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610256381 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.23D-02 5.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-02 3.69D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.77D-05 1.14D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.20D-08 3.57D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.80D-11 9.91D-07. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.65D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 244 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 0.000109402 -0.000428352 0.000096621 2 1 0.000209317 -0.000031867 0.000151600 3 6 0.000226684 0.000317280 -0.000459360 4 1 -0.000206428 0.000030007 -0.000196214 5 1 0.000036379 0.000000262 -0.000032453 6 6 -0.000054468 -0.000075408 -0.000009310 7 1 -0.000015535 -0.000018656 0.000012483 8 1 -0.000023653 -0.000003013 -0.000019563 9 6 -0.000108357 -0.000346938 0.000261658 10 1 -0.000205546 -0.000134433 -0.000072560 11 6 -0.000226893 0.000549522 0.000057264 12 1 0.000203083 0.000166878 0.000102853 13 1 -0.000036278 0.000024804 0.000020716 14 6 0.000053657 -0.000041417 0.000064943 15 1 0.000015411 -0.000021437 0.000006328 16 1 0.000023226 0.000012769 0.000014995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549522 RMS 0.000173559 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 = 0.000000410 at pt 19 Maximum DWI gradient std dev = 0.251401389 at pt 136 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 = 0.32393 NET REACTION COORDINATE UP TO THIS POINT = 12.63067 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133858 -0.701872 -1.404986 2 1 0 -0.863428 -0.873242 -1.816320 3 6 0 0.954021 -1.740987 -1.246310 4 1 0 1.953861 -1.622491 -0.832062 5 1 0 0.660936 -2.750278 -1.523199 6 6 0 0.446119 0.722181 -1.035376 7 1 0 0.297245 1.369350 -1.911891 8 1 0 1.503242 0.811956 -0.752568 9 6 0 -0.133961 0.619875 1.443170 10 1 0 0.863186 0.822625 1.840310 11 6 0 -0.955116 -0.171746 2.133562 12 1 0 -1.954868 -0.410838 1.774888 13 1 0 -0.662964 -0.612307 3.083186 14 6 0 -0.444933 1.257451 0.116958 15 1 0 -0.294977 2.344472 0.188783 16 1 0 -1.502093 1.100532 -0.134692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092311 0.000000 3 C 1.333269 2.093088 0.000000 4 H 2.118535 3.076891 1.088725 0.000000 5 H 2.118431 2.435749 1.086847 1.849657 0.000000 6 C 1.504010 2.206844 2.523818 2.795015 3.513131 7 H 2.138600 2.526958 3.247854 3.586296 4.153877 8 H 2.143020 3.093960 2.657619 2.477076 3.740703 9 C 3.151307 3.658660 3.740411 3.816266 4.559511 10 H 3.658956 4.384986 4.013424 3.782821 4.911184 11 C 3.740083 4.012738 4.186986 4.400197 4.757347 12 H 3.815636 3.781776 4.399837 4.852057 4.815889 13 H 4.559237 4.910543 4.757425 4.816369 5.248087 14 C 2.547599 2.907327 3.578575 3.866383 4.469335 15 H 3.464710 3.833700 4.506714 4.672922 5.459042 16 H 2.745659 2.670495 3.916940 4.454750 4.629836 6 7 8 9 10 6 C 0.000000 7 H 1.099668 0.000000 8 H 1.097975 1.763277 0.000000 9 C 2.547577 3.464691 2.745650 0.000000 10 H 2.907508 3.833824 2.670730 1.092305 0.000000 11 C 3.578370 4.506559 3.916751 1.333267 2.093083 12 H 3.866013 4.672625 4.454412 2.118516 3.076872 13 H 4.469170 5.458916 4.629686 2.118436 2.435756 14 C 1.551890 2.163234 2.179433 1.504009 2.206850 15 H 2.163242 2.390485 2.543293 2.138609 2.526837 16 H 2.179428 2.543288 3.081734 2.143004 3.093931 11 12 13 14 15 11 C 0.000000 12 H 1.088722 0.000000 13 H 1.086846 1.849662 0.000000 14 C 2.523802 2.794963 3.513124 0.000000 15 H 3.247969 3.586461 4.153978 1.099665 0.000000 16 H 2.657602 2.477043 3.740682 1.097970 1.763279 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): 5.3898290 2.2732405 1.8085806 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7872430772 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000311 -0.000145 Rot= 1.000000 -0.000008 -0.000271 0.000113 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610350927 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.20D-02 5.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-02 3.75D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.94D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.41D-08 3.58D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.94D-11 1.03D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.69D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 243 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 0.000116846 -0.000418833 0.000087094 2 1 0.000220876 -0.000028357 0.000144355 3 6 0.000193302 0.000320545 -0.000409940 4 1 -0.000220282 0.000027578 -0.000184974 5 1 0.000034883 0.000001415 -0.000028383 6 6 -0.000049356 -0.000066997 -0.000010817 7 1 -0.000013999 -0.000019102 0.000014249 8 1 -0.000025616 -0.000003121 -0.000019337 9 6 -0.000116597 -0.000336496 0.000262286 10 1 -0.000218460 -0.000127895 -0.000071408 11 6 -0.000193003 0.000517062 0.000021647 12 1 0.000218259 0.000157735 0.000097970 13 1 -0.000034847 0.000022636 0.000017293 14 6 0.000048992 -0.000035399 0.000059270 15 1 0.000013873 -0.000023060 0.000005543 16 1 0.000025129 0.000012290 0.000015154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517062 RMS 0.000166619 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 = 0.000000414 at pt 23 Maximum DWI gradient std dev = 0.275740495 at pt 271 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 = 0.32393 NET REACTION COORDINATE UP TO THIS POINT = 12.95460 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133885 -0.708001 -1.399984 2 1 0 -0.872213 -0.887526 -1.785604 3 6 0 0.968489 -1.739382 -1.268456 4 1 0 1.977946 -1.612554 -0.880783 5 1 0 0.678214 -2.750357 -1.542112 6 6 0 0.443053 0.718055 -1.035409 7 1 0 0.286492 1.362432 -1.912796 8 1 0 1.501879 0.811968 -0.760260 9 6 0 -0.133968 0.612002 1.444628 10 1 0 0.872013 0.789802 1.831349 11 6 0 -0.969562 -0.153855 2.146668 12 1 0 -1.978954 -0.367217 1.798835 13 1 0 -0.680205 -0.597985 3.095478 14 6 0 -0.441904 1.254760 0.120178 15 1 0 -0.284330 2.340643 0.194755 16 1 0 -1.500756 1.106304 -0.129668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092320 0.000000 3 C 1.333271 2.093152 0.000000 4 H 2.118572 3.076974 1.088751 0.000000 5 H 2.118423 2.435827 1.086839 1.849663 0.000000 6 C 1.504040 2.206945 2.523765 2.794915 3.513109 7 H 2.138447 2.533986 3.240608 3.574438 4.147998 8 H 2.142653 3.094498 2.655589 2.473757 3.738968 9 C 3.147376 3.637030 3.755694 3.849203 4.570089 10 H 3.637274 4.351793 4.001858 3.788148 4.893927 11 C 3.755452 4.001314 4.234738 4.470018 4.802509 12 H 3.848723 3.787321 4.469735 4.938448 4.888949 13 H 4.569905 4.893430 4.802593 4.889353 5.290109 14 C 2.548500 2.899406 3.589205 3.883179 4.478708 15 H 3.465880 3.832558 4.511889 4.680005 5.464566 16 H 2.752718 2.666936 3.935980 4.478586 4.649381 6 7 8 9 10 6 C 0.000000 7 H 1.099792 0.000000 8 H 1.098016 1.763098 0.000000 9 C 2.548486 3.465867 2.752729 0.000000 10 H 2.899561 3.832670 2.667145 1.092320 0.000000 11 C 3.589056 4.511768 3.935870 1.333272 2.093159 12 H 3.882895 4.679759 4.478353 2.118562 3.076973 13 H 4.478604 5.464481 4.649320 2.118431 2.435848 14 C 1.551315 2.162207 2.179341 1.504038 2.206959 15 H 2.162216 2.392595 2.537606 2.138455 2.533905 16 H 2.179333 2.537598 3.082222 2.142627 3.094477 11 12 13 14 15 11 C 0.000000 12 H 1.088753 0.000000 13 H 1.086839 1.849672 0.000000 14 C 2.523744 2.794856 3.513099 0.000000 15 H 3.240683 3.574539 4.148065 1.099788 0.000000 16 H 2.655537 2.473674 3.738913 1.098011 1.763103 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): 5.4417221 2.2453301 1.7971571 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6133177415 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000321 -0.000148 Rot= 1.000000 -0.000008 -0.000251 0.000110 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610436490 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.18D-02 5.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-02 3.80D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.11D-05 1.21D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.62D-08 3.59D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.05D-11 1.06D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.73D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 243 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 0.000124356 -0.000406305 0.000075918 2 1 0.000229473 -0.000024140 0.000134420 3 6 0.000157914 0.000320877 -0.000359295 4 1 -0.000231533 0.000024306 -0.000171150 5 1 0.000032766 0.000002553 -0.000024636 6 6 -0.000042567 -0.000058465 -0.000011128 7 1 -0.000011961 -0.000019048 0.000015578 8 1 -0.000026655 -0.000003343 -0.000018441 9 6 -0.000124792 -0.000323132 0.000262149 10 1 -0.000230239 -0.000119116 -0.000069373 11 6 -0.000157567 0.000481680 -0.000012980 12 1 0.000232860 0.000146540 0.000092565 13 1 -0.000032869 0.000020481 0.000014012 14 6 0.000042760 -0.000030353 0.000052876 15 1 0.000011842 -0.000024080 0.000004662 16 1 0.000026211 0.000011545 0.000014824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481680 RMS 0.000159294 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 = 0.000000414 at pt 27 Maximum DWI gradient std dev = 0.304521934 at pt 269 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 = 0.32393 NET REACTION COORDINATE UP TO THIS POINT = 13.27853 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134314 -0.714242 -1.394831 2 1 0 -0.879777 -0.902300 -1.754582 3 6 0 0.982673 -1.737499 -1.290577 4 1 0 2.000898 -1.601926 -0.929663 5 1 0 0.695473 -2.750225 -1.560959 6 6 0 0.440040 0.713899 -1.035384 7 1 0 0.275680 1.355366 -1.913624 8 1 0 1.500477 0.812179 -0.767925 9 6 0 -0.134353 0.603837 1.446044 10 1 0 0.879710 0.756126 1.822424 11 6 0 -0.983766 -0.135743 2.159604 12 1 0 -2.002012 -0.322782 1.822511 13 1 0 -0.697461 -0.583558 3.107598 14 6 0 -0.438910 1.251971 0.123389 15 1 0 -0.273592 2.336621 0.200853 16 1 0 -1.499368 1.112177 -0.124799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092321 0.000000 3 C 1.333281 2.093222 0.000000 4 H 2.118608 3.077053 1.088770 0.000000 5 H 2.118425 2.435924 1.086832 1.849665 0.000000 6 C 1.504080 2.207093 2.523674 2.794727 3.513065 7 H 2.138319 2.541148 3.233241 3.562321 4.142038 8 H 2.142282 3.094921 2.653704 2.470725 3.737332 9 C 3.143261 3.614985 3.770769 3.881839 4.580438 10 H 3.615015 4.317539 3.989931 3.793607 4.876036 11 C 3.770779 3.989896 4.282085 4.538886 4.847468 12 H 3.881807 3.793527 4.538842 5.023342 4.961530 13 H 4.580480 4.876026 4.847512 4.961622 5.331992 14 C 2.549426 2.891716 3.599601 3.899527 4.487919 15 H 3.467039 3.831683 4.516749 4.686526 5.469832 16 H 2.760019 2.664246 3.954772 4.501780 4.668836 6 7 8 9 10 6 C 0.000000 7 H 1.099909 0.000000 8 H 1.098053 1.762897 0.000000 9 C 2.549417 3.467029 2.760024 0.000000 10 H 2.891740 3.831709 2.664282 1.092327 0.000000 11 C 3.599592 4.516723 3.954800 1.333285 2.093242 12 H 3.899473 4.686445 4.501769 2.118608 3.077071 13 H 4.487940 5.469835 4.668907 2.118434 2.435959 14 C 1.550751 2.161192 2.179238 1.504077 2.207111 15 H 2.161198 2.394905 2.531754 2.138324 2.541174 16 H 2.179242 2.531764 3.082642 2.142247 3.094909 11 12 13 14 15 11 C 0.000000 12 H 1.088779 0.000000 13 H 1.086832 1.849677 0.000000 14 C 2.523645 2.794665 3.513050 0.000000 15 H 3.233208 3.562251 4.142014 1.099907 0.000000 16 H 2.653610 2.470582 3.737240 1.098049 1.762906 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): 5.4963818 2.2181186 1.7857714 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4451159511 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000329 -0.000150 Rot= 1.000000 -0.000010 -0.000228 0.000108 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610512190 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.16D-02 5.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-02 3.85D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.26D-05 1.23D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.80D-08 3.60D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.16D-11 1.07D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.76D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 243 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 0.000131532 -0.000391415 0.000062321 2 1 0.000235093 -0.000019479 0.000122638 3 6 0.000119478 0.000318630 -0.000306791 4 1 -0.000240307 0.000020575 -0.000155051 5 1 0.000029933 0.000003517 -0.000021129 6 6 -0.000034616 -0.000049820 -0.000010477 7 1 -0.000009529 -0.000018466 0.000016399 8 1 -0.000026942 -0.000003756 -0.000016876 9 6 -0.000132407 -0.000305642 0.000261838 10 1 -0.000239885 -0.000108097 -0.000066260 11 6 -0.000119138 0.000442322 -0.000047154 12 1 0.000245621 0.000133002 0.000086124 13 1 -0.000030217 0.000018224 0.000010932 14 6 0.000035261 -0.000025582 0.000045816 15 1 0.000009429 -0.000024504 0.000003668 16 1 0.000026694 0.000010488 0.000014000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442322 RMS 0.000151506 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 = 0.000000413 at pt 31 Maximum DWI gradient std dev = 0.339615365 at pt 355 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 = 0.32393 NET REACTION COORDINATE UP TO THIS POINT = 13.60246 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135150 -0.720590 -1.389604 2 1 0 -0.886101 -0.917457 -1.723430 3 6 0 0.996527 -1.735391 -1.312808 4 1 0 2.022652 -1.590756 -0.978737 5 1 0 0.712638 -2.749883 -1.580015 6 6 0 0.437137 0.709668 -1.035234 7 1 0 0.265015 1.348167 -1.914288 8 1 0 1.499068 0.812451 -0.775365 9 6 0 -0.135153 0.595493 1.447482 10 1 0 0.886167 0.721948 1.813661 11 6 0 -0.997661 -0.117386 2.172451 12 1 0 -2.023899 -0.277746 1.845954 13 1 0 -0.714644 -0.568863 3.119688 14 6 0 -0.436001 1.249039 0.126587 15 1 0 -0.262930 2.332379 0.206996 16 1 0 -1.497953 1.117981 -0.120127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092315 0.000000 3 C 1.333300 2.093303 0.000000 4 H 2.118647 3.077133 1.088786 0.000000 5 H 2.118438 2.436045 1.086824 1.849662 0.000000 6 C 1.504131 2.207285 2.523544 2.794459 3.513001 7 H 2.138204 2.548441 3.225712 3.549904 4.135955 8 H 2.141908 3.095228 2.651959 2.467975 3.735793 9 C 3.139139 3.592719 3.785885 3.914377 4.590863 10 H 3.592470 4.282475 3.978127 3.799695 4.858060 11 C 3.786206 3.978750 4.329176 4.606854 4.892460 12 H 3.914900 3.800568 4.607112 5.106609 5.033622 13 H 4.591174 4.858674 4.892434 5.033304 5.374122 14 C 2.550389 2.884243 3.609822 3.915502 4.497025 15 H 3.468172 3.830969 4.521370 4.692636 5.474900 16 H 2.767479 2.662321 3.973242 4.524283 4.688108 6 7 8 9 10 6 C 0.000000 7 H 1.100020 0.000000 8 H 1.098086 1.762675 0.000000 9 C 2.550379 3.468163 2.767453 0.000000 10 H 2.884091 3.830872 2.662122 1.092324 0.000000 11 C 3.609974 4.521464 3.973396 1.333303 2.093328 12 H 3.915729 4.692776 4.524504 2.118653 3.077161 13 H 4.497179 5.475003 4.688282 2.118445 2.436082 14 C 1.550200 2.160190 2.179132 1.504126 2.207300 15 H 2.160190 2.397341 2.525837 2.138201 2.548584 16 H 2.179155 2.525877 3.082989 2.141872 3.095223 11 12 13 14 15 11 C 0.000000 12 H 1.088798 0.000000 13 H 1.086825 1.849675 0.000000 14 C 2.523518 2.794408 3.512985 0.000000 15 H 3.225553 3.549641 4.135822 1.100021 0.000000 16 H 2.651856 2.467823 3.735696 1.098083 1.762684 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): 5.5541388 2.1914302 1.7743390 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2808167870 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.88D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000337 -0.000153 Rot= 1.000000 -0.000014 -0.000212 0.000109 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610576999 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.14D-02 5.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.39D-02 3.89D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.41D-05 1.26D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.96D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.24D-11 1.07D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.80D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 243 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 0.000138216 -0.000375125 0.000045602 2 1 0.000238577 -0.000014662 0.000109849 3 6 0.000077184 0.000314761 -0.000251010 4 1 -0.000247305 0.000016599 -0.000137175 5 1 0.000026295 0.000004172 -0.000017678 6 6 -0.000025941 -0.000041028 -0.000008933 7 1 -0.000006813 -0.000017285 0.000016628 8 1 -0.000026451 -0.000004107 -0.000014733 9 6 -0.000139081 -0.000282498 0.000261079 10 1 -0.000245445 -0.000094881 -0.000061687 11 6 -0.000076930 0.000397094 -0.000081421 12 1 0.000254413 0.000116964 0.000078088 13 1 -0.000026690 0.000015786 0.000008074 14 6 0.000026663 -0.000020624 0.000038104 15 1 0.000006734 -0.000024159 0.000002556 16 1 0.000026575 0.000008992 0.000012657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397094 RMS 0.000143229 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 = 0.000000418 at pt 15 Maximum DWI gradient std dev = 0.384926709 at pt 351 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 = 0.32393 NET REACTION COORDINATE UP TO THIS POINT = 13.92639 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136390 -0.727048 -1.384376 2 1 0 -0.891201 -0.932912 -1.692275 3 6 0 1.010003 -1.733107 -1.335316 4 1 0 2.043161 -1.579184 -1.028107 5 1 0 0.729621 -2.749336 -1.599581 6 6 0 0.434396 0.705309 -1.034885 7 1 0 0.254696 1.340841 -1.914704 8 1 0 1.497682 0.812645 -0.782383 9 6 0 -0.136393 0.587125 1.449036 10 1 0 0.891293 0.687719 1.805241 11 6 0 -1.011168 -0.098778 2.185290 12 1 0 -2.044466 -0.232398 1.869156 13 1 0 -0.731650 -0.553729 3.131895 14 6 0 -0.433232 1.245917 0.129772 15 1 0 -0.252538 2.327901 0.213085 16 1 0 -1.496539 1.123515 -0.115685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092303 0.000000 3 C 1.333328 2.093397 0.000000 4 H 2.118688 3.077218 1.088800 0.000000 5 H 2.118463 2.436196 1.086817 1.849656 0.000000 6 C 1.504193 2.207518 2.523382 2.794115 3.512921 7 H 2.138085 2.555877 3.217971 3.537118 4.129698 8 H 2.141533 3.095421 2.650362 2.465517 3.734359 9 C 3.135233 3.570445 3.801357 3.947098 4.601741 10 H 3.570028 4.246922 3.967063 3.807034 4.840692 11 C 3.801858 3.968082 4.376166 4.674018 4.937717 12 H 3.947947 3.808481 4.674457 5.188126 5.105161 13 H 4.602200 4.841679 4.937638 5.104581 5.416906 14 C 2.551412 2.876958 3.619944 3.931209 4.506100 15 H 3.469273 3.830299 4.525853 4.698521 5.479848 16 H 2.774998 2.661007 3.991308 4.546050 4.707091 6 7 8 9 10 6 C 0.000000 7 H 1.100125 0.000000 8 H 1.098115 1.762429 0.000000 9 C 2.551398 3.469263 2.774939 0.000000 10 H 2.876696 3.830120 2.660660 1.092310 0.000000 11 C 3.620184 4.526021 3.991503 1.333328 2.093412 12 H 3.931603 4.698811 4.546381 2.118693 3.077236 13 H 4.506317 5.480003 4.707278 2.118465 2.436216 14 C 1.549664 2.159198 2.179031 1.504187 2.207521 15 H 2.159192 2.399804 2.519965 2.138075 2.556073 16 H 2.179067 2.520024 3.083258 2.141509 3.095419 11 12 13 14 15 11 C 0.000000 12 H 1.088807 0.000000 13 H 1.086818 1.849663 0.000000 14 C 2.523365 2.794092 3.512909 0.000000 15 H 3.217745 3.536765 4.129503 1.100127 0.000000 16 H 2.650296 2.465424 3.734298 1.098113 1.762434 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): 5.6153580 2.1650784 1.7627706 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1183376306 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.83D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000343 -0.000157 Rot= 1.000000 -0.000019 -0.000206 0.000108 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610629725 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.12D-02 5.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.43D-02 3.92D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.54D-05 1.29D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-07 3.62D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.30D-11 1.07D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.84D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 243 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 0.000144181 -0.000357959 0.000026211 2 1 0.000240728 -0.000009746 0.000096086 3 6 0.000030841 0.000310100 -0.000189490 4 1 -0.000253158 0.000012316 -0.000118039 5 1 0.000021797 0.000004459 -0.000013942 6 6 -0.000016777 -0.000031498 -0.000007024 7 1 -0.000003934 -0.000015469 0.000016236 8 1 -0.000025207 -0.000004049 -0.000012183 9 6 -0.000144245 -0.000253704 0.000258603 10 1 -0.000245467 -0.000079815 -0.000055566 11 6 -0.000031266 0.000344429 -0.000116284 12 1 0.000257865 0.000098639 0.000068252 13 1 -0.000022166 0.000013052 0.000005332 14 6 0.000017264 -0.000015021 0.000029617 15 1 0.000003880 -0.000022830 0.000001361 16 1 0.000025664 0.000007093 0.000010831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357959 RMS 0.000134679 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 = 0.000000406 at pt 11 Maximum DWI gradient std dev = 0.448608117 at pt 346 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 = 0.32392 NET REACTION COORDINATE UP TO THIS POINT = 14.25031 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -234.556928 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00064 0.32397 3 -0.00248 0.64785 4 -0.00533 0.97174 5 -0.00889 1.29563 6 -0.01285 1.61947 7 -0.01690 1.94325 8 -0.02081 2.26693 9 -0.02445 2.59054 10 -0.02776 2.91417 11 -0.03076 3.23790 12 -0.03346 3.56173 13 -0.03589 3.88560 14 -0.03806 4.20950 15 -0.03998 4.53340 16 -0.04169 4.85732 17 -0.04318 5.18124 18 -0.04450 5.50516 19 -0.04566 5.82907 20 -0.04666 6.15299 21 -0.04755 6.47690 22 -0.04832 6.80083 23 -0.04899 7.12476 24 -0.04958 7.44870 25 -0.05010 7.77264 26 -0.05055 8.09657 27 -0.05094 8.42048 28 -0.05128 8.74437 29 -0.05157 9.06823 30 -0.05183 9.39205 31 -0.05205 9.71586 32 -0.05225 10.03966 33 -0.05243 10.36347 34 -0.05259 10.68729 35 -0.05274 11.01114 36 -0.05287 11.33502 37 -0.05300 11.65891 38 -0.05312 11.98282 39 -0.05323 12.30674 40 -0.05333 12.63067 41 -0.05342 12.95460 42 -0.05351 13.27853 43 -0.05359 13.60246 44 -0.05365 13.92639 45 -0.05370 14.25031 -------------------------------------------------------------------------- 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 0.136390 -0.727048 -1.384376 2 1 0 -0.891201 -0.932912 -1.692275 3 6 0 1.010003 -1.733107 -1.335316 4 1 0 2.043161 -1.579184 -1.028107 5 1 0 0.729621 -2.749336 -1.599581 6 6 0 0.434396 0.705309 -1.034885 7 1 0 0.254696 1.340841 -1.914704 8 1 0 1.497682 0.812645 -0.782383 9 6 0 -0.136393 0.587125 1.449036 10 1 0 0.891293 0.687719 1.805241 11 6 0 -1.011168 -0.098778 2.185290 12 1 0 -2.044466 -0.232398 1.869156 13 1 0 -0.731650 -0.553729 3.131895 14 6 0 -0.433232 1.245917 0.129772 15 1 0 -0.252538 2.327901 0.213085 16 1 0 -1.496539 1.123515 -0.115685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092303 0.000000 3 C 1.333328 2.093397 0.000000 4 H 2.118688 3.077218 1.088800 0.000000 5 H 2.118463 2.436196 1.086817 1.849656 0.000000 6 C 1.504193 2.207518 2.523382 2.794115 3.512921 7 H 2.138085 2.555877 3.217971 3.537118 4.129698 8 H 2.141533 3.095421 2.650362 2.465517 3.734359 9 C 3.135233 3.570445 3.801357 3.947098 4.601741 10 H 3.570028 4.246922 3.967063 3.807034 4.840692 11 C 3.801858 3.968082 4.376166 4.674018 4.937717 12 H 3.947947 3.808481 4.674457 5.188126 5.105161 13 H 4.602200 4.841679 4.937638 5.104581 5.416906 14 C 2.551412 2.876958 3.619944 3.931209 4.506100 15 H 3.469273 3.830299 4.525853 4.698521 5.479848 16 H 2.774998 2.661007 3.991308 4.546050 4.707091 6 7 8 9 10 6 C 0.000000 7 H 1.100125 0.000000 8 H 1.098115 1.762429 0.000000 9 C 2.551398 3.469263 2.774939 0.000000 10 H 2.876696 3.830120 2.660660 1.092310 0.000000 11 C 3.620184 4.526021 3.991503 1.333328 2.093412 12 H 3.931603 4.698811 4.546381 2.118693 3.077236 13 H 4.506317 5.480003 4.707278 2.118465 2.436216 14 C 1.549664 2.159198 2.179031 1.504187 2.207521 15 H 2.159192 2.399804 2.519965 2.138075 2.556073 16 H 2.179067 2.520024 3.083258 2.141509 3.095419 11 12 13 14 15 11 C 0.000000 12 H 1.088807 0.000000 13 H 1.086818 1.849663 0.000000 14 C 2.523365 2.794092 3.512909 0.000000 15 H 3.217745 3.536765 4.129503 1.100127 0.000000 16 H 2.650296 2.465424 3.734298 1.098113 1.762434 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): 5.6153580 2.1650784 1.7627706 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18782 -10.18763 -10.18430 -10.18429 -10.17329 Alpha occ. eigenvalues -- -10.17329 -0.80798 -0.76299 -0.70924 -0.62968 Alpha occ. eigenvalues -- -0.55231 -0.54874 -0.46696 -0.45432 -0.42933 Alpha occ. eigenvalues -- -0.42625 -0.39517 -0.36435 -0.35719 -0.33345 Alpha occ. eigenvalues -- -0.33008 -0.25120 -0.24786 Alpha virt. eigenvalues -- 0.02446 0.02714 0.11313 0.11346 0.12985 Alpha virt. eigenvalues -- 0.14465 0.15315 0.17617 0.17844 0.18896 Alpha virt. eigenvalues -- 0.19614 0.19862 0.23772 0.29390 0.31370 Alpha virt. eigenvalues -- 0.36725 0.38784 0.48982 0.49223 0.51592 Alpha virt. eigenvalues -- 0.53607 0.53824 0.58364 0.62470 0.63383 Alpha virt. eigenvalues -- 0.65201 0.66236 0.67429 0.68040 0.71049 Alpha virt. eigenvalues -- 0.75312 0.77473 0.80934 0.85369 0.85818 Alpha virt. eigenvalues -- 0.85888 0.87964 0.89678 0.91203 0.92598 Alpha virt. eigenvalues -- 0.93773 0.95467 0.98188 0.98654 1.11077 Alpha virt. eigenvalues -- 1.11895 1.16395 1.23131 1.34425 1.34792 Alpha virt. eigenvalues -- 1.40079 1.48841 1.49346 1.60403 1.62045 Alpha virt. eigenvalues -- 1.66926 1.71243 1.75922 1.86440 1.89108 Alpha virt. eigenvalues -- 1.89477 1.94776 1.99020 1.99152 2.01964 Alpha virt. eigenvalues -- 2.11828 2.17060 2.20247 2.21824 2.25612 Alpha virt. eigenvalues -- 2.31321 2.37573 2.44022 2.46626 2.51612 Alpha virt. eigenvalues -- 2.59779 2.61156 2.76537 2.79784 2.87471 Alpha virt. eigenvalues -- 2.89743 4.08216 4.15132 4.18756 4.36204 Alpha virt. eigenvalues -- 4.39637 4.50614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752970 0.366877 0.687083 -0.035057 -0.023949 0.399353 2 H 0.366877 0.614151 -0.046760 0.006180 -0.008380 -0.058729 3 C 0.687083 -0.046760 5.003044 0.368571 0.364611 -0.033457 4 H -0.035057 0.006180 0.368571 0.577220 -0.044145 -0.012789 5 H -0.023949 -0.008380 0.364611 -0.044145 0.570106 0.005065 6 C 0.399353 -0.058729 -0.033457 -0.012789 0.005065 5.064995 7 H -0.034969 -0.001857 0.000935 0.000156 -0.000210 0.360860 8 H -0.039520 0.005463 -0.006628 0.007108 0.000049 0.367914 9 C 0.001500 -0.000425 0.001638 0.000024 -0.000029 -0.047329 10 H -0.000425 0.000027 0.000185 0.000021 0.000000 -0.001743 11 C 0.001634 0.000184 -0.000063 0.000010 0.000017 -0.001075 12 H 0.000024 0.000020 0.000010 0.000000 0.000000 0.000200 13 H -0.000029 0.000000 0.000017 0.000000 0.000000 -0.000128 14 C -0.047335 -0.001741 -0.001081 0.000200 -0.000128 0.338072 15 H 0.004971 -0.000070 -0.000091 -0.000009 0.000003 -0.036909 16 H -0.005681 0.003996 0.000178 0.000019 0.000003 -0.037598 7 8 9 10 11 12 1 C -0.034969 -0.039520 0.001500 -0.000425 0.001634 0.000024 2 H -0.001857 0.005463 -0.000425 0.000027 0.000184 0.000020 3 C 0.000935 -0.006628 0.001638 0.000185 -0.000063 0.000010 4 H 0.000156 0.007108 0.000024 0.000021 0.000010 0.000000 5 H -0.000210 0.000049 -0.000029 0.000000 0.000017 0.000000 6 C 0.360860 0.367914 -0.047329 -0.001743 -0.001075 0.000200 7 H 0.604469 -0.034883 0.004971 -0.000069 -0.000091 -0.000009 8 H -0.034883 0.598273 -0.005684 0.003999 0.000178 0.000019 9 C 0.004971 -0.005684 4.752947 0.366877 0.687077 -0.035055 10 H -0.000069 0.003999 0.366877 0.614155 -0.046758 0.006179 11 C -0.000091 0.000178 0.687077 -0.046758 5.003071 0.368569 12 H -0.000009 0.000019 -0.035055 0.006179 0.368569 0.577222 13 H 0.000003 0.000003 -0.023948 -0.008380 0.364610 -0.044145 14 C -0.036908 -0.037603 0.399351 -0.058736 -0.033453 -0.012791 15 H -0.003543 -0.002300 -0.034975 -0.001852 0.000929 0.000157 16 H -0.002299 0.005261 -0.039522 0.005463 -0.006627 0.007109 13 14 15 16 1 C -0.000029 -0.047335 0.004971 -0.005681 2 H 0.000000 -0.001741 -0.000070 0.003996 3 C 0.000017 -0.001081 -0.000091 0.000178 4 H 0.000000 0.000200 -0.000009 0.000019 5 H 0.000000 -0.000128 0.000003 0.000003 6 C -0.000128 0.338072 -0.036909 -0.037598 7 H 0.000003 -0.036908 -0.003543 -0.002299 8 H 0.000003 -0.037603 -0.002300 0.005261 9 C -0.023948 0.399351 -0.034975 -0.039522 10 H -0.008380 -0.058736 -0.001852 0.005463 11 C 0.364610 -0.033453 0.000929 -0.006627 12 H -0.044145 -0.012791 0.000157 0.007109 13 H 0.570107 0.005065 -0.000210 0.000049 14 C 0.005065 5.065006 0.360861 0.367910 15 H -0.000210 0.360861 0.604463 -0.034880 16 H 0.000049 0.367910 -0.034880 0.598268 Mulliken charges: 1 1 C -0.027447 2 H 0.121061 3 C -0.338192 4 H 0.132491 5 H 0.136986 6 C -0.306702 7 H 0.143443 8 H 0.138349 9 C -0.027421 10 H 0.121057 11 C -0.338212 12 H 0.132490 13 H 0.136984 14 C -0.306691 15 H 0.143454 16 H 0.138350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.093614 3 C -0.068715 6 C -0.024909 9 C 0.093635 11 C -0.068738 14 C -0.024887 APT charges: 1 1 C -0.701709 2 H 0.370562 3 C -0.591048 4 H 0.374370 5 H 0.581991 6 C -0.860472 7 H 0.476170 8 H 0.350127 9 C -0.701784 10 H 0.370460 11 C -0.590976 12 H 0.374455 13 H 0.581991 14 C -0.860421 15 H 0.476167 16 H 0.350118 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.331147 3 C 0.365313 6 C -0.034175 9 C -0.331324 11 C 0.365471 14 C -0.034137 Electronic spatial extent (au): = 742.5386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.3883 Z= -0.1801 Tot= 0.4281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4659 YY= -37.8880 ZZ= -39.5031 XY= 0.6908 XZ= 1.4924 YZ= -0.9562 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4864 YY= 0.0644 ZZ= -1.5508 XY= 0.6908 XZ= 1.4924 YZ= -0.9562 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0037 YYY= -2.0553 ZZZ= 6.1398 XYY= 1.4666 XXY= -1.3679 XXZ= 0.6394 XZZ= -1.4698 YZZ= -2.3687 YYZ= -4.0932 XYZ= 1.2355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.4327 YYYY= -301.9915 ZZZZ= -529.5659 XXXY= 39.7870 XXXZ= 85.8389 YYYX= 39.0865 YYYZ= -53.6058 ZZZX= 98.5155 ZZZY= -81.0281 XXYY= -84.3508 XXZZ= -120.4080 YYZZ= -141.6754 XXYZ= -21.3356 YYXZ= 30.7056 ZZXY= 20.8360 N-N= 2.171183376306D+02 E-N=-9.762728801893D+02 KE= 2.322159992247D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.161 -1.885 90.793 -4.052 -11.021 72.153 This type of calculation cannot be archived. The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 7 hours 50 minutes 31.2 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 13 18:18:20 2015.