Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10006310/Gau-28630.inp" -scrdir="/home/scan-user-1/run/10006310/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28631. 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 2-Dec-2015 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.944998.cx1b/rwf -------------------------------------------------------------------- # irc=(maxpoints=50,calcall) b3lyp/6-31g(d) geom=connectivity genchk -------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-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=10,26=3,42=50,44=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=-5,140=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=10,26=3,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.32256 0.7036 -0.29004 C 0.44699 1.43718 0.4898 C 0.44699 -1.43717 0.4898 C 1.32256 -0.7036 -0.29004 H 1.87009 1.21348 -1.08144 H 1.87009 -1.21348 -1.08144 C -1.57646 0.69304 -0.22736 H -2.07551 1.23568 0.57045 H -1.47384 1.23604 -1.16013 C -1.57645 -0.69304 -0.22736 H -2.07551 -1.23569 0.57044 H -1.47384 -1.23604 -1.16014 H 0.39421 -2.51756 0.37939 H 0.3942 2.51756 0.37939 H 0.12652 -1.06809 1.45733 H 0.12652 1.06809 1.45733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322555 0.703602 -0.290043 2 6 0 0.446985 1.437176 0.489802 3 6 0 0.446988 -1.437174 0.489804 4 6 0 1.322557 -0.703600 -0.290042 5 1 0 1.870089 1.213483 -1.081440 6 1 0 1.870093 -1.213481 -1.081436 7 6 0 -1.576456 0.693039 -0.227355 8 1 0 -2.075514 1.235681 0.570445 9 1 0 -1.473845 1.236042 -1.160132 10 6 0 -1.576453 -0.693043 -0.227360 11 1 0 -2.075510 -1.235693 0.570435 12 1 0 -1.473839 -1.236040 -1.160140 13 1 0 0.394211 -2.517562 0.379393 14 1 0 0.394205 2.517563 0.379386 15 1 0 0.126524 -1.068086 1.457326 16 1 0 0.126523 1.068092 1.457326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383081 0.000000 3 C 2.440840 2.874350 0.000000 4 C 1.407202 2.440841 1.383081 0.000000 5 H 1.089073 2.131681 3.394113 2.145066 0.000000 6 H 2.145066 3.394114 2.131681 1.089073 2.426964 7 C 2.899708 2.272085 3.024310 3.218510 3.588731 8 H 3.545479 2.531819 3.676095 4.006013 4.277499 9 H 2.976643 2.540143 3.682115 3.512710 3.344935 10 C 3.218508 3.024311 2.272085 2.899707 4.030253 11 H 4.006012 3.676100 2.531816 3.545477 4.928986 12 H 3.512706 3.682113 2.540147 2.976642 4.145866 13 H 3.418460 3.956631 1.087297 2.144861 4.270005 14 H 2.144860 1.087297 3.956631 3.418460 2.452116 15 H 2.760918 2.704651 1.083984 2.148637 3.832872 16 H 2.148638 1.083984 2.704654 2.760921 3.083260 6 7 8 9 10 6 H 0.000000 7 C 4.030257 0.000000 8 H 4.928988 1.086280 0.000000 9 H 4.145875 1.084184 1.832185 0.000000 10 C 3.588730 1.386082 2.146050 2.145218 0.000000 11 H 4.277494 2.146050 2.471374 3.076742 1.086280 12 H 3.344934 2.145219 3.076742 2.472082 1.084184 13 H 2.452117 3.815709 4.496985 4.466466 2.753277 14 H 4.270005 2.753275 2.789128 2.738982 3.815707 15 H 3.083259 2.973189 3.308001 3.836831 2.424656 16 H 3.832874 2.424655 2.379834 3.072535 2.973196 11 12 13 14 15 11 H 0.000000 12 H 1.832184 0.000000 13 H 2.789123 2.738991 0.000000 14 H 4.496990 4.466460 5.035125 0.000000 15 H 2.379837 3.072540 1.826082 3.753730 0.000000 16 H 3.308013 3.836836 3.753733 1.826082 2.136178 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): 4.3401218 3.4585479 2.2557367 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 223.9852330514 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= 2.28D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.543896445 A.U. after 13 cycles NFock= 13 Conv=0.89D-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=19573697. 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= 1.28D-01 1.63D-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= 1.85D-02 4.28D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-04 2.14D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.62D-07 6.81D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.78D-10 2.28D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-13 4.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18531 -10.18530 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73931 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33510 -0.22111 -0.21891 Alpha virt. eigenvalues -- -0.00859 0.01959 0.09611 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14675 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46602 0.50500 0.52392 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62704 Alpha virt. eigenvalues -- 0.64309 0.65793 0.67245 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89385 0.93857 0.95408 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00753 1.05972 1.07047 Alpha virt. eigenvalues -- 1.11177 1.16084 1.23219 1.28852 1.38671 Alpha virt. eigenvalues -- 1.39795 1.49551 1.52972 1.60927 1.61228 Alpha virt. eigenvalues -- 1.73963 1.76503 1.82970 1.92176 1.93228 Alpha virt. eigenvalues -- 1.96106 1.97577 1.99287 2.03563 2.05345 Alpha virt. eigenvalues -- 2.09032 2.13056 2.19523 2.19776 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57661 Alpha virt. eigenvalues -- 2.60458 2.60924 2.67120 2.70069 2.87022 Alpha virt. eigenvalues -- 3.05001 4.12015 4.22899 4.27925 4.28744 Alpha virt. eigenvalues -- 4.43254 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789073 0.564497 -0.043029 0.546475 0.369503 -0.045294 2 C 0.564497 5.097554 -0.030604 -0.043029 -0.059618 0.006653 3 C -0.043029 -0.030604 5.097553 0.564497 0.006653 -0.059618 4 C 0.546475 -0.043029 0.564497 4.789073 -0.045294 0.369503 5 H 0.369503 -0.059618 0.006653 -0.045294 0.617447 -0.008002 6 H -0.045294 0.006653 -0.059618 0.369503 -0.008002 0.617447 7 C -0.013626 0.090666 -0.014195 -0.022238 0.000601 -0.000100 8 H 0.000308 -0.008629 0.000868 0.000524 -0.000044 0.000006 9 H -0.002514 -0.007010 0.000601 0.000448 0.000400 -0.000006 10 C -0.022238 -0.014195 0.090666 -0.013626 -0.000100 0.000601 11 H 0.000524 0.000868 -0.008629 0.000308 0.000006 -0.000044 12 H 0.000448 0.000601 -0.007010 -0.002514 -0.000006 0.000400 13 H 0.005466 0.000390 0.362287 -0.026895 -0.000159 -0.007309 14 H -0.026895 0.362287 0.000390 0.005466 -0.007309 -0.000159 15 H -0.013399 0.005837 0.370659 -0.029618 -0.000012 0.005452 16 H -0.029618 0.370659 0.005837 -0.013399 0.005452 -0.000012 7 8 9 10 11 12 1 C -0.013626 0.000308 -0.002514 -0.022238 0.000524 0.000448 2 C 0.090666 -0.008629 -0.007010 -0.014195 0.000868 0.000601 3 C -0.014195 0.000868 0.000601 0.090666 -0.008629 -0.007010 4 C -0.022238 0.000524 0.000448 -0.013626 0.000308 -0.002514 5 H 0.000601 -0.000044 0.000400 -0.000100 0.000006 -0.000006 6 H -0.000100 0.000006 -0.000006 0.000601 -0.000044 0.000400 7 C 5.023116 0.376820 0.382183 0.570220 -0.038184 -0.034306 8 H 0.376820 0.570648 -0.042359 -0.038184 -0.008124 0.004827 9 H 0.382183 -0.042359 0.553323 -0.034306 0.004827 -0.007934 10 C 0.570220 -0.038184 -0.034306 5.023116 0.376820 0.382183 11 H -0.038184 -0.008124 0.004827 0.376820 0.570648 -0.042359 12 H -0.034306 0.004827 -0.007934 0.382183 -0.042359 0.553323 13 H 0.000937 -0.000025 -0.000023 -0.004594 0.000387 -0.000779 14 H -0.004594 0.000387 -0.000780 0.000937 -0.000025 -0.000023 15 H -0.006337 0.000434 -0.000001 -0.013438 -0.002766 0.000918 16 H -0.013438 -0.002766 0.000918 -0.006337 0.000434 -0.000001 13 14 15 16 1 C 0.005466 -0.026895 -0.013399 -0.029618 2 C 0.000390 0.362287 0.005837 0.370659 3 C 0.362287 0.000390 0.370659 0.005837 4 C -0.026895 0.005466 -0.029618 -0.013399 5 H -0.000159 -0.007309 -0.000012 0.005452 6 H -0.007309 -0.000159 0.005452 -0.000012 7 C 0.000937 -0.004594 -0.006337 -0.013438 8 H -0.000025 0.000387 0.000434 -0.002766 9 H -0.000023 -0.000780 -0.000001 0.000918 10 C -0.004594 0.000937 -0.013438 -0.006337 11 H 0.000387 -0.000025 -0.002766 0.000434 12 H -0.000779 -0.000023 0.000918 -0.000001 13 H 0.573303 -0.000007 -0.043163 -0.000092 14 H -0.000007 0.573303 -0.000092 -0.043163 15 H -0.043163 -0.000092 0.564553 0.005140 16 H -0.000092 -0.043163 0.005140 0.564553 Mulliken charges: 1 1 C -0.079681 2 C -0.336926 3 C -0.336926 4 C -0.079681 5 H 0.120482 6 H 0.120482 7 C -0.297526 8 H 0.145310 9 H 0.152231 10 C -0.297525 11 H 0.145310 12 H 0.152231 13 H 0.140277 14 H 0.140277 15 H 0.155833 16 H 0.155833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040801 2 C -0.040817 3 C -0.040817 4 C 0.040801 7 C 0.000016 10 C 0.000016 APT charges: 1 1 C -0.489062 2 C -0.832706 3 C -0.832705 4 C -0.489062 5 H 0.484963 6 H 0.484964 7 C -0.890858 8 H 0.465698 9 H 0.406737 10 C -0.890859 11 H 0.465698 12 H 0.406737 13 H 0.526422 14 H 0.526422 15 H 0.328805 16 H 0.328806 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004098 2 C 0.022522 3 C 0.022522 4 C -0.004098 7 C -0.018424 10 C -0.018424 Electronic spatial extent (au): = 615.1302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3944 Y= 0.0000 Z= 0.0066 Tot= 0.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6394 YY= -35.6270 ZZ= -36.6986 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9844 YY= 2.0280 ZZ= 0.9564 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6322 YYY= 0.0000 ZZZ= 0.1693 XYY= -1.1115 XXY= 0.0000 XXZ= -1.8797 XZZ= -1.1867 YZZ= 0.0000 YYZ= -1.1627 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1097 YYYY= -313.5687 ZZZZ= -102.6238 XXXY= -0.0001 XXXZ= -16.8010 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -2.7280 ZZZY= 0.0000 XXYY= -122.2735 XXZZ= -82.8037 YYZZ= -71.9647 XXYZ= 0.0000 YYXZ= -4.1385 ZZXY= 0.0000 N-N= 2.239852330514D+02 E-N=-9.900947486823D+02 KE= 2.321593716929D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.579 0.000 137.837 -12.361 0.000 74.238 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 0.000021647 -0.000026515 0.000017674 2 6 -0.000033468 -0.000059224 -0.000065598 3 6 -0.000033487 0.000059118 -0.000065468 4 6 0.000021464 0.000026780 0.000018132 5 1 0.000015072 -0.000002382 -0.000006794 6 1 0.000015231 0.000002209 -0.000007158 7 6 -0.000019499 -0.000050883 0.000023286 8 1 -0.000000249 0.000013447 -0.000001976 9 1 0.000016312 0.000001566 -0.000004692 10 6 -0.000019612 0.000050782 0.000023681 11 1 -0.000000300 -0.000013434 -0.000001843 12 1 0.000016474 -0.000001501 -0.000004855 13 1 -0.000003891 -0.000000955 -0.000002973 14 1 -0.000003841 0.000001161 -0.000002950 15 1 0.000004051 -0.000016202 0.000040721 16 1 0.000004096 0.000016032 0.000040814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065598 RMS 0.000026343 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 0.2870 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294886 0.707236 -0.284770 2 6 0 0.437910 1.443453 0.499448 3 6 0 0.437913 -1.443451 0.499450 4 6 0 1.294888 -0.707235 -0.284769 5 1 0 1.837264 1.212946 -1.082443 6 1 0 1.837268 -1.212944 -1.082439 7 6 0 -1.624553 0.687522 -0.229854 8 1 0 -2.098929 1.238229 0.577591 9 1 0 -1.495125 1.238041 -1.154945 10 6 0 -1.624550 -0.687526 -0.229859 11 1 0 -2.098925 -1.238240 0.577581 12 1 0 -1.495120 -1.238038 -1.154953 13 1 0 0.378737 -2.522953 0.386631 14 1 0 0.378730 2.522954 0.386624 15 1 0 0.089166 -1.066303 1.453892 16 1 0 0.089166 1.066309 1.453892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375289 0.000000 3 C 2.444353 2.886905 0.000000 4 C 1.414471 2.444354 1.375289 0.000000 5 H 1.089127 2.124548 3.393673 2.148848 0.000000 6 H 2.148848 3.393673 2.124547 1.089126 2.425890 7 C 2.920021 2.314534 3.053964 3.235969 3.603769 8 H 3.541694 2.546326 3.692300 4.005806 4.271998 9 H 2.970374 2.552614 3.696493 3.510766 3.333272 10 C 3.235967 3.053965 2.314534 2.920020 4.040154 11 H 4.005806 3.692305 2.546323 3.541692 4.925198 12 H 3.510761 3.696491 2.552618 2.970373 4.137313 13 H 3.424067 3.968452 1.086993 2.141715 4.271115 14 H 2.141715 1.086993 3.968451 3.424067 2.449816 15 H 2.760823 2.707667 1.083893 2.146074 3.831946 16 H 2.146075 1.083893 2.707670 2.760827 3.083884 6 7 8 9 10 6 H 0.000000 7 C 4.040158 0.000000 8 H 4.925200 1.086406 0.000000 9 H 4.137322 1.084257 1.834737 0.000000 10 C 3.603768 1.375048 2.141388 2.140173 0.000000 11 H 4.271993 2.141388 2.476469 3.081913 1.086406 12 H 3.333272 2.140173 3.081914 2.476079 1.084257 13 H 2.449817 3.834107 4.507969 4.475812 2.786039 14 H 4.271114 2.786036 2.797460 2.745682 3.834105 15 H 3.083883 2.974514 3.296442 3.824396 2.432142 16 H 3.831949 2.432141 2.363306 3.057040 2.974521 11 12 13 14 15 11 H 0.000000 12 H 1.834735 0.000000 13 H 2.797455 2.745692 0.000000 14 H 4.507973 4.475806 5.045907 0.000000 15 H 2.363308 3.057045 1.828859 3.755752 0.000000 16 H 3.296453 3.824401 3.755755 1.828859 2.132611 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): 4.3184421 3.4109298 2.2324384 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 223.4769637910 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= 2.29D-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= -0.052534 0.000000 0.007366 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.544284408 A.U. after 12 cycles NFock= 12 Conv=0.86D-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=19573697. 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= 1.28D-01 1.62D-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= 1.74D-02 4.45D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-04 2.21D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-07 6.30D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.70D-10 2.26D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.82D-14 4.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.000259761 0.000593218 0.000070702 2 6 0.003722352 0.001316202 0.001562331 3 6 0.003722334 -0.001316294 0.001562473 4 6 0.000259582 -0.000592957 0.000071166 5 1 -0.000036716 -0.000020331 -0.000049106 6 1 -0.000036556 0.000020158 -0.000049470 7 6 -0.004376095 -0.000303525 -0.001400174 8 1 0.000115100 -0.000077958 -0.000106450 9 1 0.000074302 -0.000108150 0.000182960 10 6 -0.004376208 0.000303416 -0.001399797 11 1 0.000115053 0.000077971 -0.000106321 12 1 0.000074460 0.000108214 0.000182791 13 1 0.000266364 -0.000104720 0.000067753 14 1 0.000266414 0.000104927 0.000067774 15 1 -0.000025095 -0.000122908 -0.000328359 16 1 -0.000025052 0.000122737 -0.000328270 ------------------------------------------------------------------- Cartesian Forces: Max 0.004376208 RMS 0.001290219 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 = 0.000004946 at pt 17 Maximum DWI gradient std dev = 0.052754715 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 = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 0.28692 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295798 0.710523 -0.283838 2 6 0 0.456595 1.450048 0.505352 3 6 0 0.456598 -1.450046 0.505355 4 6 0 1.295800 -0.710521 -0.283837 5 1 0 1.834976 1.212494 -1.086041 6 1 0 1.834980 -1.212492 -1.086038 7 6 0 -1.645169 0.683182 -0.236341 8 1 0 -2.097316 1.240212 0.579288 9 1 0 -1.490202 1.239245 -1.153965 10 6 0 -1.645167 -0.683186 -0.236346 11 1 0 -2.097312 -1.240223 0.579279 12 1 0 -1.490195 -1.239242 -1.153972 13 1 0 0.393780 -2.528886 0.390367 14 1 0 0.393775 2.528887 0.390362 15 1 0 0.082019 -1.066506 1.446907 16 1 0 0.082019 1.066509 1.446906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368934 0.000000 3 C 2.448497 2.900093 0.000000 4 C 1.421044 2.448497 1.368934 0.000000 5 H 1.089136 2.118702 3.394346 2.152261 0.000000 6 H 2.152262 3.394346 2.118702 1.089136 2.424986 7 C 2.941478 2.357034 3.085158 3.254837 3.621267 8 H 3.541014 2.563583 3.710179 4.007939 4.270481 9 H 2.966220 2.566669 3.711557 3.510059 3.325980 10 C 3.254835 3.085159 2.357033 2.941477 4.053021 11 H 4.007939 3.710184 2.563581 3.541011 4.924632 12 H 3.510053 3.711554 2.566672 2.966218 4.131875 13 H 3.429571 3.981090 1.086767 2.138841 4.272557 14 H 2.138841 1.086767 3.981090 3.429571 2.447390 15 H 2.761624 2.712909 1.083481 2.143703 3.831778 16 H 2.143702 1.083482 2.712910 2.761624 3.083827 6 7 8 9 10 6 H 0.000000 7 C 4.053024 0.000000 8 H 4.924634 1.086264 0.000000 9 H 4.131884 1.084091 1.836506 0.000000 10 C 3.621265 1.366367 2.137558 2.135832 0.000000 11 H 4.270477 2.137558 2.480435 3.085527 1.086264 12 H 3.325976 2.135832 3.085527 2.478486 1.084091 13 H 2.447390 3.855834 4.521874 4.486998 2.820759 14 H 4.272558 2.820758 2.811033 2.756355 3.855834 15 H 3.083827 2.979583 3.289865 3.814826 2.442016 16 H 3.831778 2.442016 2.352113 3.044051 2.979587 11 12 13 14 15 11 H 0.000000 12 H 1.836506 0.000000 13 H 2.811028 2.756361 0.000000 14 H 4.521879 4.486993 5.057773 0.000000 15 H 2.352114 3.044055 1.830854 3.760363 0.000000 16 H 3.289874 3.814828 3.760364 1.830854 2.133016 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): 4.2946728 3.3606034 2.2073302 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 222.8933511641 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= 2.31D-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= 0.000495 0.000000 -0.000171 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.545318910 A.U. after 12 cycles NFock= 12 Conv=0.62D-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=19573697. 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= 1.26D-01 1.59D-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= 1.65D-02 4.55D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-04 2.27D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.22D-07 6.27D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.61D-10 2.21D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.44D-14 4.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000418259 0.001012576 0.000163638 2 6 0.006491950 0.002387745 0.002464645 3 6 0.006491946 -0.002387748 0.002464623 4 6 0.000418233 -0.001012555 0.000163630 5 1 -0.000052610 -0.000019359 -0.000085684 6 1 -0.000052618 0.000019362 -0.000085680 7 6 -0.007387054 -0.000829488 -0.002379514 8 1 0.000070216 -0.000050961 -0.000067761 9 1 0.000075029 -0.000084460 0.000172868 10 6 -0.007387031 0.000829453 -0.002379479 11 1 0.000070226 0.000050970 -0.000067748 12 1 0.000075015 0.000084462 0.000172892 13 1 0.000489601 -0.000190382 0.000134183 14 1 0.000489603 0.000190386 0.000134193 15 1 -0.000105381 -0.000107550 -0.000402397 16 1 -0.000105383 0.000107548 -0.000402409 ------------------------------------------------------------------- Cartesian Forces: Max 0.007387054 RMS 0.002204261 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 = 0.000004948 at pt 14 Maximum DWI gradient std dev = 0.033034829 at pt 12 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 = 0.28687 NET REACTION COORDINATE UP TO THIS POINT = 0.57379 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296868 0.713542 -0.283195 2 6 0 0.475175 1.456855 0.511517 3 6 0 0.475177 -1.456853 0.511519 4 6 0 1.296870 -0.713540 -0.283194 5 1 0 1.833781 1.212082 -1.089055 6 1 0 1.833785 -1.212081 -1.089053 7 6 0 -1.665853 0.679570 -0.242863 8 1 0 -2.097650 1.241575 0.580287 9 1 0 -1.487388 1.240185 -1.153312 10 6 0 -1.665850 -0.679574 -0.242867 11 1 0 -2.097646 -1.241586 0.580279 12 1 0 -1.487381 -1.240183 -1.153319 13 1 0 0.410683 -2.535254 0.395054 14 1 0 0.410678 2.535255 0.395050 15 1 0 0.076142 -1.067438 1.440178 16 1 0 0.076142 1.067441 1.440178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363547 0.000000 3 C 2.453032 2.913708 0.000000 4 C 1.427083 2.453032 1.363548 0.000000 5 H 1.089141 2.113660 3.395712 2.155391 0.000000 6 H 2.155391 3.395712 2.113660 1.089141 2.424163 7 C 2.963191 2.399429 3.117276 3.274158 3.639650 8 H 3.542199 2.582731 3.729032 4.011339 4.271268 9 H 2.964209 2.582683 3.727914 3.510875 3.321909 10 C 3.274156 3.117276 2.399429 2.963189 4.067163 11 H 4.011339 3.729037 2.582728 3.542196 4.925777 12 H 3.510869 3.727911 2.582686 2.964207 4.128905 13 H 3.435116 3.994328 1.086587 2.136349 4.274379 14 H 2.136349 1.086587 3.994328 3.435116 2.445113 15 H 2.762622 2.719135 1.083181 2.141362 3.831779 16 H 2.141362 1.083181 2.719135 2.762622 3.083381 6 7 8 9 10 6 H 0.000000 7 C 4.067166 0.000000 8 H 4.925779 1.086220 0.000000 9 H 4.128913 1.084000 1.837876 0.000000 10 C 3.639648 1.359144 2.134209 2.132190 0.000000 11 H 4.271263 2.134209 2.483161 3.088194 1.086220 12 H 3.321906 2.132190 3.088194 2.480368 1.084000 13 H 2.445113 3.879953 4.537674 4.500450 2.857006 14 H 4.274379 2.857006 2.828362 2.770791 3.879953 15 H 3.083381 2.986505 3.285776 3.807354 2.453084 16 H 3.831779 2.453083 2.344164 3.033258 2.986509 11 12 13 14 15 11 H 0.000000 12 H 1.837876 0.000000 13 H 2.828356 2.770797 0.000000 14 H 4.537679 4.500445 5.070509 0.000000 15 H 2.344165 3.033262 1.832672 3.766113 0.000000 16 H 3.285785 3.807356 3.766114 1.832672 2.134879 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): 4.2695657 3.3094203 2.1815009 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 222.2673713760 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= 2.33D-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= 0.000502 0.000000 -0.000140 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.546797033 A.U. after 12 cycles NFock= 12 Conv=0.45D-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=19573697. 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= 1.25D-01 1.54D-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= 1.58D-02 4.58D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-04 2.33D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-07 6.41D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-10 2.15D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.86D-14 4.46D-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 0.000626040 0.001177073 0.000146543 2 6 0.008229153 0.003093922 0.003080399 3 6 0.008229150 -0.003093906 0.003080392 4 6 0.000626026 -0.001177058 0.000146534 5 1 -0.000012666 -0.000022341 -0.000090824 6 1 -0.000012669 0.000022343 -0.000090827 7 6 -0.009435159 -0.000970595 -0.002991412 8 1 -0.000028965 -0.000037159 -0.000073109 9 1 0.000026720 -0.000070715 0.000139170 10 6 -0.009435152 0.000970568 -0.002991366 11 1 -0.000028957 0.000037165 -0.000073101 12 1 0.000026712 0.000070707 0.000139172 13 1 0.000691915 -0.000255871 0.000197834 14 1 0.000691917 0.000255873 0.000197840 15 1 -0.000097030 -0.000146991 -0.000408619 16 1 -0.000097035 0.000146985 -0.000408625 ------------------------------------------------------------------- Cartesian Forces: Max 0.009435159 RMS 0.002801149 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 = 0.000004128 at pt 28 Maximum DWI gradient std dev = 0.019204310 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28689 NET REACTION COORDINATE UP TO THIS POINT = 0.86068 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298242 0.716231 -0.282778 2 6 0 0.493555 1.463766 0.517801 3 6 0 0.493557 -1.463764 0.517803 4 6 0 1.298244 -0.716229 -0.282776 5 1 0 1.834016 1.211605 -1.091362 6 1 0 1.834019 -1.211603 -1.091359 7 6 0 -1.686689 0.676654 -0.249348 8 1 0 -2.100515 1.242543 0.580360 9 1 0 -1.486745 1.240801 -1.153108 10 6 0 -1.686686 -0.676658 -0.249352 11 1 0 -2.100510 -1.242554 0.580352 12 1 0 -1.486739 -1.240798 -1.153116 13 1 0 0.429603 -2.541971 0.400465 14 1 0 0.429598 2.541973 0.400461 15 1 0 0.072085 -1.069558 1.434214 16 1 0 0.072084 1.069561 1.434213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359138 0.000000 3 C 2.457809 2.927529 0.000000 4 C 1.432461 2.457809 1.359138 0.000000 5 H 1.089154 2.109461 3.397622 2.158102 0.000000 6 H 2.158102 3.397622 2.109461 1.089154 2.423208 7 C 2.985381 2.441623 3.150140 3.294095 3.659306 8 H 3.545922 2.604237 3.749296 4.016635 4.275060 9 H 2.964592 2.600623 3.745426 3.513347 3.321463 10 C 3.294094 3.150141 2.441623 2.985379 4.082874 11 H 4.016635 3.749300 2.604234 3.545919 4.929302 12 H 3.513342 3.745423 2.600626 2.964590 4.128620 13 H 3.440529 4.007965 1.086458 2.134172 4.276360 14 H 2.134172 1.086458 4.007965 3.440529 2.442909 15 H 2.764157 2.726752 1.082980 2.139244 3.832315 16 H 2.139244 1.082980 2.726752 2.764158 3.082711 6 7 8 9 10 6 H 0.000000 7 C 4.082877 0.000000 8 H 4.929304 1.086231 0.000000 9 H 4.128628 1.083984 1.838920 0.000000 10 C 3.659304 1.353313 2.131434 2.129179 0.000000 11 H 4.275055 2.131434 2.485098 3.090088 1.086231 12 H 3.321460 2.129179 3.090088 2.481599 1.083984 13 H 2.442909 3.906469 4.555920 4.516121 2.894881 14 H 4.276360 2.894881 2.849974 2.789085 3.906469 15 H 3.082711 2.996151 3.285585 3.802887 2.466179 16 H 3.832315 2.466178 2.340764 3.025476 2.996155 11 12 13 14 15 11 H 0.000000 12 H 1.838920 0.000000 13 H 2.849968 2.789091 0.000000 14 H 4.555925 4.516116 5.083944 0.000000 15 H 2.340764 3.025480 1.834246 3.773541 0.000000 16 H 3.285593 3.802888 3.773542 1.834246 2.139119 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): 4.2436263 3.2571222 2.1549081 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 221.5963875083 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= 2.35D-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= 0.000525 0.000000 -0.000106 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.548549531 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0098 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=19573697. 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= 1.23D-01 1.50D-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= 1.53D-02 4.56D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-04 2.37D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-07 6.44D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.42D-10 2.08D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.18D-14 4.62D-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 0.000835409 0.001180364 0.000094256 2 6 0.009158919 0.003502805 0.003411180 3 6 0.009158921 -0.003502784 0.003411178 4 6 0.000835397 -0.001180353 0.000094246 5 1 0.000045859 -0.000026729 -0.000077451 6 1 0.000045856 0.000026731 -0.000077453 7 6 -0.010628450 -0.000904740 -0.003322141 8 1 -0.000160681 -0.000029591 -0.000090291 9 1 -0.000059797 -0.000062991 0.000099145 10 6 -0.010628446 0.000904711 -0.003322108 11 1 -0.000160674 0.000029595 -0.000090285 12 1 -0.000059805 0.000062985 0.000099146 13 1 0.000859749 -0.000298096 0.000253171 14 1 0.000859751 0.000298099 0.000253174 15 1 -0.000051002 -0.000193435 -0.000367881 16 1 -0.000051006 0.000193431 -0.000367887 ------------------------------------------------------------------- Cartesian Forces: Max 0.010628450 RMS 0.003134745 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 = 0.000003211 at pt 28 Maximum DWI gradient std dev = 0.013371061 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 = 0.28690 NET REACTION COORDINATE UP TO THIS POINT = 1.14758 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299928 0.718592 -0.282529 2 6 0 0.511699 1.470699 0.524117 3 6 0 0.511701 -1.470697 0.524119 4 6 0 1.299929 -0.718590 -0.282528 5 1 0 1.835608 1.211020 -1.093004 6 1 0 1.835611 -1.211018 -1.093001 7 6 0 -1.707624 0.674342 -0.255771 8 1 0 -2.106017 1.243179 0.579530 9 1 0 -1.488375 1.241161 -1.153404 10 6 0 -1.707622 -0.674346 -0.255775 11 1 0 -2.106012 -1.243189 0.579522 12 1 0 -1.488369 -1.241158 -1.153412 13 1 0 0.450510 -2.548954 0.406567 14 1 0 0.450505 2.548956 0.406563 15 1 0 0.069891 -1.072860 1.429201 16 1 0 0.069890 1.072863 1.429200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355598 0.000000 3 C 2.462716 2.941395 0.000000 4 C 1.437183 2.462716 1.355598 0.000000 5 H 1.089177 2.106003 3.399914 2.160374 0.000000 6 H 2.160374 3.399914 2.106003 1.089177 2.422037 7 C 3.007997 2.483506 3.183524 3.314567 3.680146 8 H 3.552294 2.628169 3.771026 4.023947 4.281916 9 H 2.967513 2.620508 3.764115 3.517626 3.324668 10 C 3.314566 3.183525 2.483506 3.007995 4.100004 11 H 4.023947 3.771030 2.628165 3.552291 4.935266 12 H 3.517621 3.764112 2.620511 2.967511 4.131059 13 H 3.445755 4.021837 1.086371 2.132275 4.278389 14 H 2.132275 1.086371 4.021837 3.445755 2.440754 15 H 2.766281 2.735701 1.082887 2.137409 3.833455 16 H 2.137409 1.082887 2.735701 2.766281 3.081940 6 7 8 9 10 6 H 0.000000 7 C 4.100006 0.000000 8 H 4.935268 1.086287 0.000000 9 H 4.131067 1.084020 1.839714 0.000000 10 C 3.680144 1.348688 2.129167 2.126728 0.000000 11 H 4.281911 2.129167 2.486368 3.091360 1.086287 12 H 3.324665 2.126728 3.091360 2.482319 1.084020 13 H 2.440754 3.935210 4.576682 4.534066 2.934346 14 H 4.278389 2.934346 2.875896 2.811242 3.935210 15 H 3.081940 3.008555 3.289460 3.801675 2.481432 16 H 3.833455 2.481432 2.342118 3.020987 3.008559 11 12 13 14 15 11 H 0.000000 12 H 1.839714 0.000000 13 H 2.875890 2.811248 0.000000 14 H 4.576687 4.534062 5.097910 0.000000 15 H 2.342119 3.020991 1.835621 3.782619 0.000000 16 H 3.289468 3.801677 3.782619 1.835621 2.145722 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): 4.2172766 3.2039894 2.1277421 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 220.8869247281 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= 2.37D-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= 0.000537 0.000000 -0.000068 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.550444560 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0098 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=19573697. 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= 1.22D-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= 1.49D-02 4.51D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-04 2.40D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-07 6.38D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-10 2.01D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.47D-14 4.68D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.001026764 0.001090034 0.000046915 2 6 0.009486022 0.003659937 0.003510060 3 6 0.009486026 -0.003659915 0.003510063 4 6 0.001026754 -0.001090026 0.000046906 5 1 0.000106100 -0.000032733 -0.000055327 6 1 0.000106098 0.000032734 -0.000055329 7 6 -0.011162059 -0.000752453 -0.003435075 8 1 -0.000296531 -0.000025586 -0.000112713 9 1 -0.000159999 -0.000056103 0.000055931 10 6 -0.011162057 0.000752424 -0.003435051 11 1 -0.000296524 0.000025588 -0.000112707 12 1 -0.000160006 0.000056098 0.000055932 13 1 0.000984850 -0.000317387 0.000294618 14 1 0.000984851 0.000317389 0.000294620 15 1 0.000014858 -0.000240085 -0.000304419 16 1 0.000014853 0.000240082 -0.000304424 ------------------------------------------------------------------- Cartesian Forces: Max 0.011162059 RMS 0.003268274 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 = 0.000002380 at pt 28 Maximum DWI gradient std dev = 0.009987462 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 = 0.28691 NET REACTION COORDINATE UP TO THIS POINT = 1.43449 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301933 0.720647 -0.282384 2 6 0 0.529580 1.477576 0.530379 3 6 0 0.529583 -1.477574 0.530381 4 6 0 1.301934 -0.720645 -0.282382 5 1 0 1.838424 1.210296 -1.094048 6 1 0 1.838427 -1.210294 -1.094046 7 6 0 -1.728621 0.672528 -0.262111 8 1 0 -2.114095 1.243549 0.577863 9 1 0 -1.492254 1.241335 -1.154217 10 6 0 -1.728618 -0.672532 -0.262115 11 1 0 -2.114091 -1.243560 0.577855 12 1 0 -1.492248 -1.241332 -1.154224 13 1 0 0.473241 -2.556088 0.413251 14 1 0 0.473236 2.556090 0.413247 15 1 0 0.069523 -1.077290 1.425236 16 1 0 0.069522 1.077293 1.425236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352794 0.000000 3 C 2.467648 2.955149 0.000000 4 C 1.441293 2.467648 1.352794 0.000000 5 H 1.089210 2.103158 3.402422 2.162211 0.000000 6 H 2.162211 3.402422 2.103158 1.089210 2.420590 7 C 3.031003 2.524998 3.217214 3.335507 3.702043 8 H 3.561277 2.654439 3.794179 4.033279 4.291713 9 H 2.972993 2.642251 3.783934 3.523769 3.331366 10 C 3.335505 3.217214 2.524998 3.031002 4.118367 11 H 4.033278 3.794183 2.654435 3.561274 4.943586 12 H 3.523765 3.783932 2.642254 2.972991 4.136119 13 H 3.450744 4.035757 1.086319 2.130608 4.280342 14 H 2.130608 1.086319 4.035757 3.450744 2.438614 15 H 2.769003 2.745863 1.082889 2.135883 3.835213 16 H 2.135883 1.082889 2.745863 2.769003 3.081152 6 7 8 9 10 6 H 0.000000 7 C 4.118369 0.000000 8 H 4.943588 1.086376 0.000000 9 H 4.136127 1.084096 1.840324 0.000000 10 C 3.702041 1.345059 2.127327 2.124759 0.000000 11 H 4.291708 2.127327 2.487109 3.092161 1.086376 12 H 3.331364 2.124759 3.092161 2.482667 1.084096 13 H 2.438614 3.965889 4.599854 4.554180 2.975246 14 H 4.280342 2.975247 2.905881 2.837019 3.965889 15 H 3.081152 3.023628 3.297351 3.803781 2.498859 16 H 3.835213 2.498858 2.348162 3.019873 3.023631 11 12 13 14 15 11 H 0.000000 12 H 1.840324 0.000000 13 H 2.905876 2.837025 0.000000 14 H 4.599858 4.554175 5.112178 0.000000 15 H 2.348163 3.019877 1.836831 3.793225 0.000000 16 H 3.297359 3.803783 3.793226 1.836831 2.154583 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): 4.1909433 3.1503279 2.1001960 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 220.1473000925 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= 2.40D-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= 0.000539 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.552385208 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0097 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=19573697. 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= 1.20D-01 1.39D-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= 1.46D-02 4.43D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.91D-05 2.43D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 6.26D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 1.95D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.79D-14 4.63D-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 0.001191455 0.000956911 0.000025051 2 6 0.009393558 0.003624466 0.003432765 3 6 0.009393564 -0.003624443 0.003432770 4 6 0.001191445 -0.000956904 0.000025042 5 1 0.000157280 -0.000039388 -0.000031708 6 1 0.000157278 0.000039390 -0.000031710 7 6 -0.011216945 -0.000584683 -0.003393311 8 1 -0.000416604 -0.000022868 -0.000134083 9 1 -0.000255892 -0.000048997 0.000015087 10 6 -0.011216945 0.000584654 -0.003393294 11 1 -0.000416599 0.000022869 -0.000134079 12 1 -0.000255899 0.000048993 0.000015087 13 1 0.001063234 -0.000316188 0.000319070 14 1 0.001063235 0.000316191 0.000319071 15 1 0.000083919 -0.000278902 -0.000232877 16 1 0.000083915 0.000278901 -0.000232880 ------------------------------------------------------------------- Cartesian Forces: Max 0.011216945 RMS 0.003259156 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= -0.0005753801 Current lowest Hessian eigenvalue = 0.0001348450 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001734 at pt 33 Maximum DWI gradient std dev = 0.007764524 at pt 25 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 = 0.28691 NET REACTION COORDINATE UP TO THIS POINT = 1.72140 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304268 0.722427 -0.282274 2 6 0 0.547188 1.484325 0.536518 3 6 0 0.547191 -1.484323 0.536520 4 6 0 1.304269 -0.722425 -0.282273 5 1 0 1.842292 1.209415 -1.094581 6 1 0 1.842295 -1.209413 -1.094579 7 6 0 -1.749657 0.671111 -0.268355 8 1 0 -2.124567 1.243723 0.575452 9 1 0 -1.498271 1.241382 -1.155534 10 6 0 -1.749654 -0.671115 -0.268359 11 1 0 -2.124563 -1.243733 0.575444 12 1 0 -1.498265 -1.241380 -1.155541 13 1 0 0.497519 -2.563243 0.420362 14 1 0 0.497514 2.563245 0.420358 15 1 0 0.070874 -1.082735 1.422335 16 1 0 0.070873 1.082737 1.422334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350584 0.000000 3 C 2.472517 2.968649 0.000000 4 C 1.444853 2.472517 1.350584 0.000000 5 H 1.089252 2.100798 3.404997 2.163636 0.000000 6 H 2.163636 3.404997 2.100798 1.089252 2.418829 7 C 3.054387 2.566054 3.251035 3.356874 3.724851 8 H 3.572723 2.682850 3.818644 4.044546 4.304203 9 H 2.980960 2.665702 3.804791 3.531764 3.341272 10 C 3.356872 3.251036 2.566053 3.054386 4.137767 11 H 4.044545 3.818648 2.682846 3.572720 4.954075 12 H 3.531760 3.804788 2.665705 2.980958 4.143602 13 H 3.455456 4.049540 1.086291 2.129120 4.282105 14 H 2.129120 1.086291 4.049540 3.455456 2.436457 15 H 2.772285 2.757054 1.082968 2.134661 3.837544 16 H 2.134661 1.082968 2.757054 2.772285 3.080395 6 7 8 9 10 6 H 0.000000 7 C 4.137770 0.000000 8 H 4.954077 1.086486 0.000000 9 H 4.143609 1.084201 1.840805 0.000000 10 C 3.724849 1.342227 2.125837 2.123187 0.000000 11 H 4.304197 2.125837 2.487456 3.092625 1.086485 12 H 3.341270 2.123187 3.092625 2.482763 1.084201 13 H 2.436457 3.998147 4.625190 4.576222 3.017329 14 H 4.282105 3.017329 2.939474 2.865993 3.998148 15 H 3.080395 3.041174 3.309014 3.809087 2.518371 16 H 3.837544 2.518371 2.358619 3.022050 3.041177 11 12 13 14 15 11 H 0.000000 12 H 1.840805 0.000000 13 H 2.939468 2.865999 0.000000 14 H 4.625195 4.576218 5.126489 0.000000 15 H 2.358619 3.022054 1.837902 3.805148 0.000000 16 H 3.309022 3.809089 3.805148 1.837902 2.165472 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): 4.1650147 3.0964218 2.0724434 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 219.3861359974 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= 2.43D-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= 0.000530 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.554303307 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0098 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=19573697. 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= 1.19D-01 1.34D-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= 1.44D-02 4.34D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.70D-05 2.44D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-07 6.11D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-10 1.90D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.22D-14 4.49D-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 0.001328517 0.000813101 0.000031749 2 6 0.009028147 0.003453938 0.003236927 3 6 0.009028153 -0.003453916 0.003236933 4 6 0.001328508 -0.000813096 0.000031741 5 1 0.000194567 -0.000045594 -0.000010951 6 1 0.000194564 0.000045595 -0.000010954 7 6 -0.010945943 -0.000434761 -0.003249202 8 1 -0.000509994 -0.000020425 -0.000150746 9 1 -0.000336597 -0.000041812 -0.000019732 10 6 -0.010945944 0.000434733 -0.003249190 11 1 -0.000509990 0.000020425 -0.000150743 12 1 -0.000336602 0.000041809 -0.000019732 13 1 0.001095501 -0.000298757 0.000326200 14 1 0.001095502 0.000298760 0.000326201 15 1 0.000145808 -0.000304993 -0.000164250 16 1 0.000145804 0.000304993 -0.000164253 ------------------------------------------------------------------- Cartesian Forces: Max 0.010945944 RMS 0.003154875 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 = 0.000001206 at pt 33 Maximum DWI gradient std dev = 0.006352280 at pt 71 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 = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 2.00833 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306952 0.723967 -0.282144 2 6 0 0.564525 1.490889 0.542481 3 6 0 0.564527 -1.490887 0.542483 4 6 0 1.306953 -0.723965 -0.282143 5 1 0 1.847026 1.208374 -1.094699 6 1 0 1.847029 -1.208372 -1.094697 7 6 0 -1.770729 0.670006 -0.274491 8 1 0 -2.137181 1.243759 0.572405 9 1 0 -1.506259 1.241349 -1.157319 10 6 0 -1.770726 -0.670010 -0.274495 11 1 0 -2.137177 -1.243769 0.572398 12 1 0 -1.506253 -1.241347 -1.157326 13 1 0 0.522985 -2.570288 0.427718 14 1 0 0.522980 2.570289 0.427714 15 1 0 0.073795 -1.089025 1.420440 16 1 0 0.073794 1.089028 1.420439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348841 0.000000 3 C 2.477253 2.981776 0.000000 4 C 1.447933 2.477253 1.348841 0.000000 5 H 1.089300 2.098805 3.407518 2.164685 0.000000 6 H 2.164685 3.407518 2.098805 1.089300 2.416747 7 C 3.078163 2.606665 3.284863 3.378659 3.748430 8 H 3.586431 2.713151 3.844270 4.057617 4.319074 9 H 2.991282 2.690676 3.826564 3.541547 3.354031 10 C 3.378658 3.284864 2.606664 3.078161 4.158027 11 H 4.057616 3.844274 2.713147 3.586428 4.966497 12 H 3.541542 3.826562 2.690679 2.991280 4.153256 13 H 3.459859 4.063010 1.086279 2.127772 4.283587 14 H 2.127772 1.086279 4.063010 3.459859 2.434266 15 H 2.776042 2.769040 1.083106 2.133714 3.840354 16 H 2.133714 1.083106 2.769041 2.776042 3.079694 6 7 8 9 10 6 H 0.000000 7 C 4.158030 0.000000 8 H 4.966498 1.086606 0.000000 9 H 4.153263 1.084326 1.841200 0.000000 10 C 3.748428 1.340016 2.124627 2.121937 0.000000 11 H 4.319068 2.124627 2.487528 3.092861 1.086606 12 H 3.354029 2.121937 3.092861 2.482695 1.084326 13 H 2.434266 4.031590 4.652351 4.599864 3.060272 14 H 4.283588 3.060272 2.976084 2.897624 4.031591 15 H 3.079694 3.060923 3.324073 3.817336 2.539810 16 H 3.840354 2.539809 2.373082 3.027310 3.060926 11 12 13 14 15 11 H 0.000000 12 H 1.841200 0.000000 13 H 2.976078 2.897629 0.000000 14 H 4.652355 4.599860 5.140577 0.000000 15 H 2.373082 3.027315 1.838860 3.818096 0.000000 16 H 3.324080 3.817338 3.818096 1.838860 2.178053 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): 4.1398190 3.0425040 2.0446260 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 218.6113297117 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= 2.45D-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= 0.000510 0.000000 0.000022 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.556153057 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0098 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=19573697. 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= 1.17D-01 1.34D-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= 1.42D-02 4.23D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.54D-05 2.45D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-07 5.94D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-10 1.84D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.99D-14 4.24D-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 0.001440734 0.000676522 0.000060232 2 6 0.008498593 0.003196980 0.002972686 3 6 0.008498599 -0.003196959 0.002972693 4 6 0.001440725 -0.000676518 0.000060225 5 1 0.000217420 -0.000050426 0.000004857 6 1 0.000217418 0.000050427 0.000004855 7 6 -0.010468044 -0.000314076 -0.003043290 8 1 -0.000573521 -0.000018008 -0.000161257 9 1 -0.000397190 -0.000035047 -0.000046727 10 6 -0.010468046 0.000314050 -0.003043282 11 1 -0.000573518 0.000018008 -0.000161254 12 1 -0.000397194 0.000035045 -0.000046728 13 1 0.001086336 -0.000270380 0.000318118 14 1 0.001086337 0.000270383 0.000318118 15 1 0.000195677 -0.000316811 -0.000104621 16 1 0.000195674 0.000316810 -0.000104624 ------------------------------------------------------------------- Cartesian Forces: Max 0.010468046 RMS 0.002991872 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 = 0.000000796 at pt 45 Maximum DWI gradient std dev = 0.005355106 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 2.29526 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310009 0.725301 -0.281950 2 6 0 0.581601 1.497217 0.548237 3 6 0 0.581604 -1.497215 0.548239 4 6 0 1.310010 -0.725299 -0.281949 5 1 0 1.852448 1.207181 -1.094502 6 1 0 1.852451 -1.207180 -1.094499 7 6 0 -1.791851 0.669140 -0.280514 8 1 0 -2.151667 1.243703 0.568834 9 1 0 -1.516018 1.241266 -1.159520 10 6 0 -1.791848 -0.669144 -0.280518 11 1 0 -2.151662 -1.243713 0.568826 12 1 0 -1.516012 -1.241264 -1.159527 13 1 0 0.549235 -2.577102 0.435134 14 1 0 0.549230 2.577103 0.435130 15 1 0 0.078134 -1.095968 1.419461 16 1 0 0.078133 1.095970 1.419460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347458 0.000000 3 C 2.481807 2.994432 0.000000 4 C 1.450600 2.481807 1.347458 0.000000 5 H 1.089353 2.097085 3.409898 2.165401 0.000000 6 H 2.165401 3.409898 2.097085 1.089353 2.414361 7 C 3.102368 2.646850 3.318616 3.400883 3.772662 8 H 3.602190 2.745077 3.870894 4.072347 4.336007 9 H 3.003793 2.716974 3.849121 3.553019 3.369266 10 C 3.400881 3.318617 2.646849 3.102367 4.179002 11 H 4.072346 3.870898 2.745073 3.602186 4.980607 12 H 3.553014 3.849119 2.716978 3.003792 4.164809 13 H 3.463936 4.076017 1.086276 2.126537 4.284734 14 H 2.126537 1.086276 4.076017 3.463936 2.432044 15 H 2.780168 2.781567 1.083286 2.133005 3.843526 16 H 2.133005 1.083286 2.781567 2.780168 3.079053 6 7 8 9 10 6 H 0.000000 7 C 4.179005 0.000000 8 H 4.980609 1.086730 0.000000 9 H 4.164816 1.084464 1.841538 0.000000 10 C 3.772660 1.338284 2.123641 2.120941 0.000000 11 H 4.336001 2.123641 2.487416 3.092951 1.086730 12 H 3.369263 2.120941 3.092951 2.482529 1.084464 13 H 2.432044 4.065823 4.680950 4.624729 3.103728 14 H 4.284734 3.103728 3.015075 2.931317 4.065824 15 H 3.079053 3.082590 3.342100 3.828200 2.562993 16 H 3.843526 2.562993 2.391107 3.035385 3.082593 11 12 13 14 15 11 H 0.000000 12 H 1.841538 0.000000 13 H 3.015069 2.931323 0.000000 14 H 4.680954 4.624725 5.154205 0.000000 15 H 2.391108 3.035389 1.839726 3.831748 0.000000 16 H 3.342107 3.828202 3.831748 1.839726 2.191938 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): 4.1156133 2.9887473 2.0168508 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 217.8294344943 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= 2.48D-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= 0.000480 0.000000 0.000036 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.557905284 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0098 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=19573697. 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= 1.16D-01 1.38D-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 4.21D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.41D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-10 1.79D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.75D-14 3.96D-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 0.001531561 0.000555347 0.000100855 2 6 0.007879661 0.002890766 0.002677305 3 6 0.007879666 -0.002890747 0.002677312 4 6 0.001531553 -0.000555343 0.000100849 5 1 0.000227643 -0.000053285 0.000015240 6 1 0.000227640 0.000053286 0.000015238 7 6 -0.009868684 -0.000222310 -0.002804727 8 1 -0.000609273 -0.000015690 -0.000165705 9 1 -0.000436884 -0.000029075 -0.000065588 10 6 -0.009868686 0.000222285 -0.002804722 11 1 -0.000609270 0.000015690 -0.000165703 12 1 -0.000436888 0.000029072 -0.000065588 13 1 0.001043270 -0.000236286 0.000298235 14 1 0.001043271 0.000236288 0.000298236 15 1 0.000232711 -0.000315404 -0.000055617 16 1 0.000232709 0.000315404 -0.000055619 ------------------------------------------------------------------- Cartesian Forces: Max 0.009868686 RMS 0.002796012 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 = 0.000000496 at pt 33 Maximum DWI gradient std dev = 0.004639586 at pt 71 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 2.58219 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313472 0.726460 -0.281659 2 6 0 0.598429 1.503270 0.553769 3 6 0 0.598431 -1.503268 0.553771 4 6 0 1.313473 -0.726457 -0.281658 5 1 0 1.858402 1.205857 -1.094087 6 1 0 1.858405 -1.205855 -1.094084 7 6 0 -1.813047 0.668458 -0.286422 8 1 0 -2.167772 1.243588 0.564836 9 1 0 -1.527335 1.241155 -1.162072 10 6 0 -1.813044 -0.668462 -0.286426 11 1 0 -2.167767 -1.243599 0.564829 12 1 0 -1.527329 -1.241152 -1.162079 13 1 0 0.575863 -2.583588 0.442441 14 1 0 0.575858 2.583590 0.442437 15 1 0 0.083758 -1.103366 1.419304 16 1 0 0.083757 1.103368 1.419303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346351 0.000000 3 C 2.486144 3.006538 0.000000 4 C 1.452917 2.486144 1.346351 0.000000 5 H 1.089408 2.095570 3.412085 2.165832 0.000000 6 H 2.165832 3.412085 2.095570 1.089408 2.411713 7 C 3.127060 2.686643 3.352245 3.423586 3.797454 8 H 3.619811 2.778385 3.898361 4.088606 4.354713 9 H 3.018314 2.744392 3.872319 3.566064 3.386603 10 C 3.423584 3.352245 2.686642 3.127059 4.200584 11 H 4.088605 3.898365 2.778381 3.619808 4.996186 12 H 3.566060 3.872317 2.744395 3.018312 4.177996 13 H 3.467680 4.088437 1.086276 2.125399 4.285524 14 H 2.125399 1.086276 4.088437 3.467680 2.429809 15 H 2.784553 2.794385 1.083493 2.132495 3.846948 16 H 2.132495 1.083493 2.794385 2.784553 3.078473 6 7 8 9 10 6 H 0.000000 7 C 4.200586 0.000000 8 H 4.996187 1.086851 0.000000 9 H 4.178003 1.084609 1.841841 0.000000 10 C 3.797452 1.336919 2.122832 2.120146 0.000000 11 H 4.354707 2.122832 2.487187 3.092950 1.086851 12 H 3.386600 2.120146 3.092950 2.482307 1.084609 13 H 2.429809 4.100479 4.710604 4.650436 3.147353 14 H 4.285524 3.147353 3.055829 2.966479 4.100480 15 H 3.078473 3.105919 3.362692 3.841341 2.587763 16 H 3.846948 2.587762 2.412293 3.045997 3.105922 11 12 13 14 15 11 H 0.000000 12 H 1.841841 0.000000 13 H 3.055823 2.966485 0.000000 14 H 4.710608 4.650432 5.167178 0.000000 15 H 2.412293 3.046002 1.840513 3.845787 0.000000 16 H 3.362699 3.841342 3.845787 1.840513 2.206734 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): 4.0925871 2.9352712 1.9891947 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 217.0454897631 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= 2.51D-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= 0.000440 0.000000 0.000042 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.559542709 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0098 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=19573697. 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 1.41D-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= 1.40D-02 4.26D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.32D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.52D-11 1.75D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.50D-14 3.67D-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 0.001603746 0.000451758 0.000144959 2 6 0.007219951 0.002562037 0.002375743 3 6 0.007219955 -0.002562019 0.002375750 4 6 0.001603738 -0.000451754 0.000144953 5 1 0.000227842 -0.000053939 0.000020699 6 1 0.000227840 0.000053939 0.000020698 7 6 -0.009205479 -0.000154538 -0.002552918 8 1 -0.000622028 -0.000013579 -0.000165023 9 1 -0.000457358 -0.000024008 -0.000076979 10 6 -0.009205480 0.000154515 -0.002552915 11 1 -0.000622026 0.000013578 -0.000165022 12 1 -0.000457360 0.000024006 -0.000076979 13 1 0.000975106 -0.000200752 0.000270245 14 1 0.000975107 0.000200754 0.000270245 15 1 0.000258224 -0.000302939 -0.000016727 16 1 0.000258222 0.000302939 -0.000016729 ------------------------------------------------------------------- Cartesian Forces: Max 0.009205480 RMS 0.002584596 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 = 0.000000284 at pt 33 Maximum DWI gradient std dev = 0.004136649 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 2.86913 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317378 0.727470 -0.281252 2 6 0 0.615015 1.509013 0.559068 3 6 0 0.615018 -1.509010 0.559070 4 6 0 1.317380 -0.727468 -0.281250 5 1 0 1.864754 1.204432 -1.093543 6 1 0 1.864757 -1.204430 -1.093541 7 6 0 -1.834346 0.667916 -0.292213 8 1 0 -2.185286 1.243437 0.560496 9 1 0 -1.539998 1.241030 -1.164906 10 6 0 -1.834344 -0.667921 -0.292217 11 1 0 -2.185281 -1.243448 0.560489 12 1 0 -1.539992 -1.241028 -1.164914 13 1 0 0.602487 -2.589672 0.449489 14 1 0 0.602482 2.589674 0.449485 15 1 0 0.090570 -1.111029 1.419890 16 1 0 0.090569 1.111031 1.419889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345459 0.000000 3 C 2.490240 3.018023 0.000000 4 C 1.454937 2.490240 1.345459 0.000000 5 H 1.089463 2.094216 3.414051 2.166027 0.000000 6 H 2.166027 3.414051 2.094216 1.089463 2.408862 7 C 3.152306 2.726077 3.385717 3.446824 3.822738 8 H 3.639151 2.812867 3.926534 4.106297 4.374951 9 H 3.034665 2.772722 3.896012 3.580564 3.405697 10 C 3.446822 3.385717 2.726076 3.152305 4.222695 11 H 4.106296 3.926538 2.812863 3.639148 5.013055 12 H 3.580560 3.896010 2.772725 3.034663 4.192573 13 H 3.471093 4.100169 1.086276 2.124349 4.285965 14 H 2.124349 1.086276 4.100169 3.471093 2.427584 15 H 2.789089 2.807254 1.083719 2.132150 3.850511 16 H 2.132149 1.083719 2.807254 2.789089 3.077954 6 7 8 9 10 6 H 0.000000 7 C 4.222697 0.000000 8 H 5.013057 1.086966 0.000000 9 H 4.192580 1.084755 1.842123 0.000000 10 C 3.822736 1.335837 2.122161 2.119509 0.000000 11 H 4.374945 2.122161 2.486885 3.092897 1.086966 12 H 3.405694 2.119509 3.092897 2.482058 1.084756 13 H 2.427584 4.135234 4.740963 4.676622 3.190831 14 H 4.285965 3.190831 3.097795 3.002552 4.135235 15 H 3.077954 3.130694 3.385497 3.856437 2.613990 16 H 3.850511 2.613990 2.436309 3.058891 3.130697 11 12 13 14 15 11 H 0.000000 12 H 1.842123 0.000000 13 H 3.097788 3.002558 0.000000 14 H 4.740968 4.676618 5.179347 0.000000 15 H 2.436310 3.058896 1.841229 3.859915 0.000000 16 H 3.385503 3.856438 3.859915 1.841229 2.222060 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): 4.0708805 2.8821564 1.9617122 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 216.2632506337 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= 2.54D-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= 0.000392 0.000000 0.000041 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.561056466 A.U. after 11 cycles NFock= 11 Conv=0.43D-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=19573697. 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 1.44D-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= 1.39D-02 4.29D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.25D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.26D-07 5.40D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.01D-11 1.70D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.25D-14 3.37D-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 0.001658966 0.000364873 0.000186271 2 6 0.006551105 0.002229000 0.002083566 3 6 0.006551109 -0.002228984 0.002083571 4 6 0.001658959 -0.000364869 0.000186266 5 1 0.000220783 -0.000052433 0.000022220 6 1 0.000220781 0.000052434 0.000022219 7 6 -0.008516363 -0.000104750 -0.002300193 8 1 -0.000617278 -0.000011728 -0.000160415 9 1 -0.000461530 -0.000019790 -0.000082063 10 6 -0.008516363 0.000104730 -0.002300191 11 1 -0.000617277 0.000011727 -0.000160414 12 1 -0.000461532 0.000019789 -0.000082063 13 1 0.000890431 -0.000166655 0.000237738 14 1 0.000890432 0.000166657 0.000237738 15 1 0.000273890 -0.000281620 0.000012876 16 1 0.000273888 0.000281620 0.000012875 ------------------------------------------------------------------- Cartesian Forces: Max 0.008516363 RMS 0.002368963 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 = 0.000000135 at pt 33 Maximum DWI gradient std dev = 0.003779800 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 3.15608 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321770 0.728354 -0.280716 2 6 0 0.631361 1.514408 0.564132 3 6 0 0.631363 -1.514406 0.564134 4 6 0 1.321771 -0.728352 -0.280714 5 1 0 1.871403 1.202943 -1.092947 6 1 0 1.871405 -1.202942 -1.092945 7 6 0 -1.855778 0.667485 -0.297884 8 1 0 -2.204050 1.243264 0.555880 9 1 0 -1.553806 1.240902 -1.167951 10 6 0 -1.855775 -0.667490 -0.297888 11 1 0 -2.204045 -1.243274 0.555872 12 1 0 -1.553800 -1.240900 -1.167958 13 1 0 0.628762 -2.595300 0.456166 14 1 0 0.628757 2.595302 0.456162 15 1 0 0.098483 -1.118758 1.421137 16 1 0 0.098482 1.118761 1.421136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344736 0.000000 3 C 2.494074 3.028815 0.000000 4 C 1.456706 2.494074 1.344736 0.000000 5 H 1.089519 2.092994 3.415788 2.166037 0.000000 6 H 2.166037 3.415788 2.092994 1.089519 2.405885 7 C 3.178177 2.765178 3.419005 3.470659 3.848469 8 H 3.660114 2.848358 3.955298 4.125358 4.396541 9 H 3.052676 2.801762 3.920052 3.596400 3.426240 10 C 3.470658 3.419006 2.765177 3.178176 4.245291 11 H 4.125357 3.955302 2.848354 3.660110 5.031090 12 H 3.596396 3.920049 2.801765 3.052674 4.208327 13 H 3.474180 4.111127 1.086276 2.123382 4.286089 14 H 2.123382 1.086276 4.111127 3.474180 2.425401 15 H 2.793664 2.819926 1.083953 2.131936 3.854110 16 H 2.131936 1.083953 2.819926 2.793664 3.077491 6 7 8 9 10 6 H 0.000000 7 C 4.245293 0.000000 8 H 5.031092 1.087073 0.000000 9 H 4.208334 1.084901 1.842393 0.000000 10 C 3.848467 1.334975 2.121602 2.118998 0.000000 11 H 4.396535 2.121602 2.486538 3.092816 1.087073 12 H 3.426237 2.118998 3.092816 2.481802 1.084901 13 H 2.425401 4.169808 4.771723 4.702957 3.233879 14 H 4.286089 3.233879 3.140501 3.039033 4.169808 15 H 3.077491 3.156713 3.410202 3.873168 2.641556 16 H 3.854110 2.641555 2.462890 3.073816 3.156716 11 12 13 14 15 11 H 0.000000 12 H 1.842393 0.000000 13 H 3.140495 3.039039 0.000000 14 H 4.771727 4.702953 5.190602 0.000000 15 H 2.462890 3.073820 1.841885 3.873836 0.000000 16 H 3.410209 3.873170 3.873837 1.841885 2.237519 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): 4.0506087 2.8294590 1.9344449 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 215.4856062809 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= 2.57D-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= 0.000337 0.000000 0.000034 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.562443676 A.U. after 10 cycles NFock= 10 Conv=0.92D-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=19573697. 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 1.46D-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= 1.38D-02 4.32D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.20D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-07 5.23D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.58D-11 1.66D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.01D-14 3.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.001698374 0.000292787 0.000220338 2 6 0.005894078 0.001903479 0.001810169 3 6 0.005894082 -0.001903465 0.001810174 4 6 0.001698369 -0.000292783 0.000220334 5 1 0.000209170 -0.000049022 0.000021112 6 1 0.000209169 0.000049023 0.000021111 7 6 -0.007826516 -0.000068285 -0.002054389 8 1 -0.000599983 -0.000010126 -0.000153071 9 1 -0.000452758 -0.000016323 -0.000082125 10 6 -0.007826515 0.000068266 -0.002054388 11 1 -0.000599982 0.000010125 -0.000153070 12 1 -0.000452760 0.000016321 -0.000082126 13 1 0.000796741 -0.000135611 0.000204017 14 1 0.000796741 0.000135613 0.000204017 15 1 0.000280896 -0.000253551 0.000033950 16 1 0.000280894 0.000253551 0.000033948 ------------------------------------------------------------------- Cartesian Forces: Max 0.007826516 RMS 0.002156575 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 = 0.000000031 at pt 33 Maximum DWI gradient std dev = 0.003505895 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 3.44302 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326692 0.729131 -0.280048 2 6 0 0.647459 1.519419 0.568959 3 6 0 0.647462 -1.519417 0.568962 4 6 0 1.326693 -0.729128 -0.280047 5 1 0 1.878285 1.201438 -1.092354 6 1 0 1.878287 -1.201436 -1.092351 7 6 0 -1.877367 0.667142 -0.303432 8 1 0 -2.223943 1.243078 0.551039 9 1 0 -1.568571 1.240778 -1.171131 10 6 0 -1.877364 -0.667146 -0.303436 11 1 0 -2.223938 -1.243088 0.551031 12 1 0 -1.568565 -1.240776 -1.171138 13 1 0 0.654386 -2.600429 0.462404 14 1 0 0.654381 2.600431 0.462400 15 1 0 0.107405 -1.126347 1.422952 16 1 0 0.107404 1.126349 1.422951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344145 0.000000 3 C 2.497626 3.038835 0.000000 4 C 1.458259 2.497626 1.344145 0.000000 5 H 1.089573 2.091890 3.417300 2.165913 0.000000 6 H 2.165913 3.417300 2.091890 1.089573 2.402873 7 C 3.204743 2.803959 3.452081 3.495156 3.874634 8 H 3.682642 2.884725 3.984553 4.145759 4.419360 9 H 3.072191 2.831315 3.944287 3.613463 3.447980 10 C 3.495155 3.452082 2.803959 3.204742 4.268359 11 H 4.145758 3.984556 2.884721 3.682639 5.050213 12 H 3.613459 3.944285 2.831318 3.072190 4.225091 13 H 3.476952 4.121231 1.086273 2.122498 4.285953 14 H 2.122498 1.086273 4.121231 3.476952 2.423300 15 H 2.798154 2.832143 1.084188 2.131819 3.857636 16 H 2.131819 1.084188 2.832143 2.798154 3.077079 6 7 8 9 10 6 H 0.000000 7 C 4.268362 0.000000 8 H 5.050215 1.087169 0.000000 9 H 4.225097 1.085042 1.842658 0.000000 10 C 3.874631 1.334288 2.121131 2.118590 0.000000 11 H 4.419355 2.121131 2.486166 3.092724 1.087169 12 H 3.447978 2.118590 3.092724 2.481554 1.085042 13 H 2.423300 4.203962 4.802622 4.729149 3.276256 14 H 4.285953 3.276256 3.183554 3.075483 4.203962 15 H 3.077079 3.183759 3.436508 3.891201 2.670316 16 H 3.857636 2.670315 2.491793 3.090509 3.183762 11 12 13 14 15 11 H 0.000000 12 H 1.842658 0.000000 13 H 3.183548 3.075489 0.000000 14 H 4.802626 4.729145 5.200860 0.000000 15 H 2.491793 3.090514 1.842487 3.887250 0.000000 16 H 3.436515 3.891202 3.887250 1.842487 2.252696 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): 4.0318813 2.7772219 1.9074279 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 214.7149519230 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= 2.60D-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= 0.000276 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.563705777 A.U. after 10 cycles NFock= 10 Conv=0.87D-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=19573697. 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= 1.13D-01 1.49D-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= 1.38D-02 4.34D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.17D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-07 5.28D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.22D-11 1.61D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.79D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.001722125 0.000233344 0.000244854 2 6 0.005263790 0.001592759 0.001560451 3 6 0.005263793 -0.001592746 0.001560455 4 6 0.001722120 -0.000233341 0.000244850 5 1 0.000195529 -0.000044061 0.000018704 6 1 0.000195528 0.000044062 0.000018703 7 6 -0.007153279 -0.000042012 -0.001820799 8 1 -0.000574150 -0.000008721 -0.000143994 9 1 -0.000434298 -0.000013565 -0.000078354 10 6 -0.007153278 0.000041995 -0.001820798 11 1 -0.000574149 0.000008720 -0.000143994 12 1 -0.000434299 0.000013564 -0.000078354 13 1 0.000700209 -0.000108381 0.000171807 14 1 0.000700210 0.000108382 0.000171807 15 1 0.000280075 -0.000221118 0.000047332 16 1 0.000280074 0.000221119 0.000047331 ------------------------------------------------------------------- Cartesian Forces: Max 0.007153279 RMS 0.001952488 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 = 0.000000047 at pt 16 Maximum DWI gradient std dev = 0.003269260 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 3.72996 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332187 0.729815 -0.279254 2 6 0 0.663297 1.524001 0.573554 3 6 0 0.663300 -1.523998 0.573556 4 6 0 1.332188 -0.729812 -0.279252 5 1 0 1.885383 1.199964 -1.091788 6 1 0 1.885385 -1.199962 -1.091786 7 6 0 -1.899132 0.666868 -0.308850 8 1 0 -2.244873 1.242886 0.546013 9 1 0 -1.584117 1.240661 -1.174377 10 6 0 -1.899129 -0.666872 -0.308854 11 1 0 -2.244868 -1.242897 0.546006 12 1 0 -1.584111 -1.240659 -1.174384 13 1 0 0.679105 -2.605029 0.468179 14 1 0 0.679100 2.605031 0.468175 15 1 0 0.117216 -1.133585 1.425222 16 1 0 0.117215 1.133588 1.425221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343661 0.000000 3 C 2.500873 3.047999 0.000000 4 C 1.459627 2.500873 1.343661 0.000000 5 H 1.089623 2.090899 3.418601 2.165705 0.000000 6 H 2.165705 3.418601 2.090899 1.089623 2.399926 7 C 3.232068 2.842421 3.484909 3.520373 3.901248 8 H 3.706706 2.921855 4.014210 4.167490 4.443338 9 H 3.093063 2.861191 3.968563 3.631645 3.470721 10 C 3.520372 3.484910 2.842421 3.232066 4.291922 11 H 4.167489 4.014213 2.921851 3.706702 5.070396 12 H 3.631641 3.968561 2.861194 3.093061 4.242741 13 H 3.479418 4.130404 1.086269 2.121699 4.285624 14 H 2.121699 1.086269 4.130404 3.479418 2.421325 15 H 2.802437 2.843643 1.084419 2.131765 3.860985 16 H 2.131765 1.084419 2.843643 2.802437 3.076712 6 7 8 9 10 6 H 0.000000 7 C 4.291925 0.000000 8 H 5.070398 1.087256 0.000000 9 H 4.242748 1.085177 1.842918 0.000000 10 C 3.901246 1.333740 2.120734 2.118265 0.000000 11 H 4.443332 2.120734 2.485784 3.092632 1.087256 12 H 3.470718 2.118265 3.092632 2.481320 1.085177 13 H 2.421325 4.237498 4.833442 4.754944 3.317759 14 H 4.285624 3.317759 3.226626 3.111532 4.237499 15 H 3.076712 3.211588 3.464115 3.910178 2.700091 16 H 3.860985 2.700090 2.522778 3.108682 3.211591 11 12 13 14 15 11 H 0.000000 12 H 1.842918 0.000000 13 H 3.226620 3.111538 0.000000 14 H 4.833446 4.754940 5.210060 0.000000 15 H 2.522778 3.108686 1.843040 3.899860 0.000000 16 H 3.464121 3.910180 3.899860 1.843040 2.267174 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): 4.0148090 2.7254864 1.8806956 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 213.9534706896 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= 2.63D-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= 0.000210 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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. DSYEVD-2 returned Info= 6326 IAlg= 4 N= 110 NDim= 110 NE2= 15320257 trying DSYEV. SCF Done: E(RB3LYP) = -234.564847376 A.U. after 10 cycles NFock= 10 Conv=0.89D-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=19573697. 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= 1.13D-01 1.51D-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= 1.38D-02 4.36D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.16D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.97D-11 1.55D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.56D-14 3.08D-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 0.001730201 0.000184640 0.000258908 2 6 0.004670457 0.001302853 0.001336521 3 6 0.004670460 -0.001302842 0.001336524 4 6 0.001730197 -0.000184636 0.000258906 5 1 0.000181828 -0.000038050 0.000016175 6 1 0.000181827 0.000038050 0.000016174 7 6 -0.006508624 -0.000023554 -0.001602900 8 1 -0.000543006 -0.000007484 -0.000134030 9 1 -0.000409019 -0.000011480 -0.000071845 10 6 -0.006508622 0.000023540 -0.001602899 11 1 -0.000543005 0.000007483 -0.000134030 12 1 -0.000409020 0.000011479 -0.000071845 13 1 0.000605890 -0.000085119 0.000142944 14 1 0.000605891 0.000085120 0.000142944 15 1 0.000272273 -0.000186829 0.000054227 16 1 0.000272272 0.000186830 0.000054226 ------------------------------------------------------------------- Cartesian Forces: Max 0.006508624 RMS 0.001760097 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 = 0.000000097 at pt 68 Maximum DWI gradient std dev = 0.003045470 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 4.01690 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338292 0.730418 -0.278341 2 6 0 0.678856 1.528112 0.577918 3 6 0 0.678858 -1.528110 0.577920 4 6 0 1.338293 -0.730416 -0.278340 5 1 0 1.892723 1.198574 -1.091246 6 1 0 1.892726 -1.198572 -1.091244 7 6 0 -1.921086 0.666650 -0.314131 8 1 0 -2.266775 1.242696 0.540832 9 1 0 -1.600271 1.240550 -1.177616 10 6 0 -1.921083 -0.666654 -0.314135 11 1 0 -2.266770 -1.242707 0.540824 12 1 0 -1.600266 -1.240548 -1.177623 13 1 0 0.702726 -2.609079 0.473504 14 1 0 0.702722 2.609082 0.473500 15 1 0 0.127766 -1.140288 1.427822 16 1 0 0.127765 1.140291 1.427821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343262 0.000000 3 C 2.503794 3.056222 0.000000 4 C 1.460834 2.503794 1.343262 0.000000 5 H 1.089669 2.090019 3.419706 2.165459 0.000000 6 H 2.165459 3.419706 2.090019 1.089669 2.397146 7 C 3.260198 2.880549 3.517447 3.546354 3.928357 8 H 3.732288 2.959658 4.044193 4.190552 4.468451 9 H 3.115137 2.891195 3.992720 3.650830 3.494314 10 C 3.546352 3.517448 2.880549 3.260196 4.316028 11 H 4.190551 4.044196 2.959654 3.732285 5.091649 12 H 3.650827 3.992718 2.891199 3.115136 4.261191 13 H 3.481588 4.138578 1.086263 2.120988 4.285179 14 H 2.120988 1.086263 4.138578 3.481588 2.419518 15 H 2.806405 2.854189 1.084639 2.131750 3.864072 16 H 2.131750 1.084639 2.854189 2.806405 3.076390 6 7 8 9 10 6 H 0.000000 7 C 4.316030 0.000000 8 H 5.091651 1.087332 0.000000 9 H 4.261197 1.085306 1.843175 0.000000 10 C 3.928355 1.333304 2.120398 2.118006 0.000000 11 H 4.468445 2.120398 2.485402 3.092542 1.087332 12 H 3.494312 2.118006 3.092542 2.481098 1.085306 13 H 2.419518 4.270265 4.864015 4.780129 3.358238 14 H 4.285179 3.358239 3.269473 3.146877 4.270265 15 H 3.076390 3.239941 3.492734 3.929734 2.730664 16 H 3.864072 2.730663 2.555593 3.128012 3.239944 11 12 13 14 15 11 H 0.000000 12 H 1.843175 0.000000 13 H 3.269467 3.146883 0.000000 14 H 4.864019 4.780126 5.218161 0.000000 15 H 2.555593 3.128017 1.843543 3.911403 0.000000 16 H 3.492740 3.929735 3.911404 1.843543 2.280579 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): 3.9994931 2.6743010 1.8542820 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 213.2031836385 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= 2.66D-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= 0.000141 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.565875277 A.U. after 10 cycles NFock= 10 Conv=0.93D-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=19573697. 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= 1.12D-01 1.53D-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= 1.37D-02 4.37D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.16D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-07 5.70D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.73D-11 1.48D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.37D-14 3.07D-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 0.001722141 0.000145035 0.000263357 2 6 0.004120141 0.001039147 0.001138042 3 6 0.004120143 -0.001039138 0.001138044 4 6 0.001722139 -0.000145032 0.000263355 5 1 0.000169364 -0.000031541 0.000014309 6 1 0.000169363 0.000031541 0.000014308 7 6 -0.005899550 -0.000010998 -0.001402602 8 1 -0.000509194 -0.000006402 -0.000123874 9 1 -0.000379327 -0.000010015 -0.000063433 10 6 -0.005899548 0.000010985 -0.001402601 11 1 -0.000509194 0.000006401 -0.000123874 12 1 -0.000379327 0.000010014 -0.000063433 13 1 0.000517719 -0.000065718 0.000118299 14 1 0.000517719 0.000065719 0.000118299 15 1 0.000258707 -0.000153088 0.000055902 16 1 0.000258706 0.000153089 0.000055902 ------------------------------------------------------------------- Cartesian Forces: Max 0.005899550 RMS 0.001581286 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 = 0.000000129 at pt 68 Maximum DWI gradient std dev = 0.002837179 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 4.30383 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345032 0.730951 -0.277322 2 6 0 0.694111 1.531722 0.582052 3 6 0 0.694114 -1.531719 0.582054 4 6 0 1.345033 -0.730949 -0.277321 5 1 0 1.900370 1.197311 -1.090695 6 1 0 1.900373 -1.197309 -1.090693 7 6 0 -1.943227 0.666477 -0.319265 8 1 0 -2.289611 1.242509 0.535509 9 1 0 -1.616860 1.240443 -1.180774 10 6 0 -1.943224 -0.666481 -0.319269 11 1 0 -2.289606 -1.242520 0.535502 12 1 0 -1.616855 -1.240441 -1.180782 13 1 0 0.725129 -2.612574 0.478420 14 1 0 0.725124 2.612577 0.478416 15 1 0 0.138881 -1.146309 1.430619 16 1 0 0.138880 1.146312 1.430618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342927 0.000000 3 C 2.506372 3.063441 0.000000 4 C 1.461900 2.506372 1.342927 0.000000 5 H 1.089710 2.089252 3.420636 2.165217 0.000000 6 H 2.165217 3.420636 2.089252 1.089710 2.394620 7 C 3.289158 2.918317 3.549649 3.573124 3.956025 8 H 3.759390 2.998067 4.074448 4.214958 4.494722 9 H 3.138250 2.921128 4.016597 3.670889 3.518648 10 C 3.573123 3.549650 2.918316 3.289157 4.340742 11 H 4.214957 4.074451 2.998064 3.759386 5.114019 12 H 3.670885 4.016595 2.921131 3.138248 4.280377 13 H 3.483474 4.145708 1.086255 2.120363 4.284686 14 H 2.120363 1.086255 4.145708 3.483474 2.417910 15 H 2.809976 2.863598 1.084844 2.131756 3.866836 16 H 2.131756 1.084844 2.863598 2.809976 3.076112 6 7 8 9 10 6 H 0.000000 7 C 4.340744 0.000000 8 H 5.114021 1.087398 0.000000 9 H 4.280383 1.085427 1.843428 0.000000 10 C 3.956023 1.332958 2.120112 2.117798 0.000000 11 H 4.494717 2.120112 2.485030 3.092459 1.087398 12 H 3.518646 2.117798 3.092459 2.480884 1.085427 13 H 2.417910 4.302163 4.894241 4.804538 3.397602 14 H 4.284687 3.397602 3.311944 3.181282 4.302163 15 H 3.076112 3.268556 3.522109 3.949505 2.761794 16 H 3.866836 2.761793 2.589989 3.148151 3.268559 11 12 13 14 15 11 H 0.000000 12 H 1.843428 0.000000 13 H 3.311938 3.181287 0.000000 14 H 4.894245 4.804534 5.225151 0.000000 15 H 2.589989 3.148155 1.843991 3.921682 0.000000 16 H 3.522115 3.949506 3.921682 1.843991 2.292620 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): 3.9860085 2.6237280 1.8282188 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 212.4658999062 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= 2.68D-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= 0.000071 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.566797538 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=19573697. 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= 1.12D-01 1.55D-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= 1.37D-02 4.38D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.17D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.53D-11 1.48D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.18D-14 3.06D-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 0.001697397 0.000113005 0.000260098 2 6 0.003615561 0.000806675 0.000963060 3 6 0.003615563 -0.000806667 0.000963061 4 6 0.001697396 -0.000113002 0.000260097 5 1 0.000158703 -0.000025087 0.000013485 6 1 0.000158703 0.000025087 0.000013484 7 6 -0.005329038 -0.000002729 -0.001220252 8 1 -0.000474672 -0.000005493 -0.000114081 9 1 -0.000347006 -0.000009008 -0.000053847 10 6 -0.005329036 0.000002718 -0.001220250 11 1 -0.000474672 0.000005492 -0.000114081 12 1 -0.000347005 0.000009007 -0.000053847 13 1 0.000438257 -0.000049845 0.000097905 14 1 0.000438258 0.000049846 0.000097906 15 1 0.000240796 -0.000121748 0.000053631 16 1 0.000240795 0.000121748 0.000053631 ------------------------------------------------------------------- Cartesian Forces: Max 0.005329038 RMS 0.001416676 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= -0.0000011630 Current lowest Hessian eigenvalue = 0.0000036476 Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000143 at pt 68 Maximum DWI gradient std dev = 0.002656943 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 = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 4.59077 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352418 0.731422 -0.276208 2 6 0 0.709038 1.534815 0.585950 3 6 0 0.709040 -1.534813 0.585952 4 6 0 1.352419 -0.731420 -0.276206 5 1 0 1.908413 1.196208 -1.090080 6 1 0 1.908416 -1.196206 -1.090078 7 6 0 -1.965546 0.666339 -0.324241 8 1 0 -2.313374 1.242330 0.530048 9 1 0 -1.633703 1.240339 -1.183775 10 6 0 -1.965543 -0.666344 -0.324245 11 1 0 -2.313369 -1.242341 0.530041 12 1 0 -1.633698 -1.240337 -1.183783 13 1 0 0.746269 -2.615525 0.482979 14 1 0 0.746264 2.615528 0.482975 15 1 0 0.150372 -1.151556 1.433477 16 1 0 0.150371 1.151559 1.433476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342644 0.000000 3 C 2.508600 3.069628 0.000000 4 C 1.462842 2.508600 1.342644 0.000000 5 H 1.089745 2.088596 3.421411 2.165010 0.000000 6 H 2.165010 3.421411 2.088596 1.089745 2.392414 7 C 3.318950 2.955689 3.581471 3.600685 3.984323 8 H 3.788021 3.037046 4.104953 4.240728 4.522215 9 H 3.162214 2.950776 4.040031 3.691672 3.543630 10 C 3.600684 3.581472 2.955689 3.318948 4.366136 11 H 4.240727 4.104956 3.037042 3.788018 5.137583 12 H 3.691668 4.040029 2.950779 3.162212 4.300242 13 H 3.485088 4.151784 1.086245 2.119819 4.284204 14 H 2.119819 1.086245 4.151784 3.485088 2.416518 15 H 2.813102 2.871759 1.085032 2.131772 3.869243 16 H 2.131772 1.085032 2.871759 2.813102 3.075881 6 7 8 9 10 6 H 0.000000 7 C 4.366138 0.000000 8 H 5.137585 1.087456 0.000000 9 H 4.300249 1.085539 1.843678 0.000000 10 C 3.984321 1.332683 2.119868 2.117628 0.000000 11 H 4.522209 2.119868 2.484671 3.092380 1.087456 12 H 3.543628 2.117628 3.092380 2.480676 1.085539 13 H 2.416518 4.333149 4.924092 4.828046 3.435818 14 H 4.284204 3.435819 3.353994 3.214568 4.333150 15 H 3.075881 3.297185 3.552030 3.969143 2.793227 16 H 3.869243 2.793226 2.625730 3.168723 3.297188 11 12 13 14 15 11 H 0.000000 12 H 1.843678 0.000000 13 H 3.353988 3.214573 0.000000 14 H 4.924096 4.828042 5.231053 0.000000 15 H 2.625730 3.168728 1.844382 3.930580 0.000000 16 H 3.552037 3.969145 3.930580 1.844382 2.303115 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): 3.9743857 2.5738449 1.8025325 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 211.7431124808 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= 2.70D-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= 0.000003 0.000000 -0.000019 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.567622663 A.U. after 9 cycles NFock= 9 Conv=0.93D-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=19573697. 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= 1.37D-02 4.39D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.20D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 6.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.42D-11 1.55D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.001655845 0.000087253 0.000251366 2 6 0.003157312 0.000609116 0.000809036 3 6 0.003157313 -0.000609109 0.000809036 4 6 0.001655844 -0.000087249 0.000251365 5 1 0.000149830 -0.000019144 0.000013701 6 1 0.000149830 0.000019145 0.000013701 7 6 -0.004797435 0.000002627 -0.001055227 8 1 -0.000440635 -0.000004811 -0.000105101 9 1 -0.000313397 -0.000008337 -0.000043576 10 6 -0.004797434 -0.000002637 -0.001055226 11 1 -0.000440634 0.000004810 -0.000105100 12 1 -0.000313397 0.000008336 -0.000043576 13 1 0.000368674 -0.000037067 0.000081255 14 1 0.000368674 0.000037068 0.000081255 15 1 0.000219805 -0.000093946 0.000048547 16 1 0.000219804 0.000093946 0.000048546 ------------------------------------------------------------------- Cartesian Forces: Max 0.004797435 RMS 0.001266022 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 = 0.000000146 at pt 45 Maximum DWI gradient std dev = 0.002516710 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 4.87770 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360447 0.731838 -0.275006 2 6 0 0.723612 1.537401 0.589603 3 6 0 0.723615 -1.537399 0.589605 4 6 0 1.360449 -0.731836 -0.275005 5 1 0 1.916953 1.195283 -1.089334 6 1 0 1.916955 -1.195281 -1.089332 7 6 0 -1.988023 0.666230 -0.329047 8 1 0 -2.338079 1.242159 0.524440 9 1 0 -1.650614 1.240236 -1.186537 10 6 0 -1.988020 -0.666235 -0.329051 11 1 0 -2.338074 -1.242170 0.524433 12 1 0 -1.650608 -1.240234 -1.186544 13 1 0 0.766166 -2.617961 0.487233 14 1 0 0.766161 2.617964 0.487229 15 1 0 0.162042 -1.155993 1.436263 16 1 0 0.162041 1.155995 1.436262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342401 0.000000 3 C 2.510487 3.074800 0.000000 4 C 1.463674 2.510487 1.342401 0.000000 5 H 1.089775 2.088046 3.422052 2.164859 0.000000 6 H 2.164859 3.422052 2.088046 1.089775 2.390563 7 C 3.349549 2.992628 3.612877 3.629018 4.013324 8 H 3.818198 3.076584 4.135717 4.267888 4.551017 9 H 3.186823 2.979921 4.062868 3.713011 3.569174 10 C 3.629017 3.612878 2.992628 3.349548 4.392277 11 H 4.267888 4.135720 3.076580 3.818194 5.162428 12 H 3.713007 4.062866 2.979924 3.186822 4.320727 13 H 3.486450 4.156841 1.086235 2.119351 4.283772 14 H 2.119351 1.086235 4.156841 3.486450 2.415346 15 H 2.815763 2.878639 1.085202 2.131790 3.871285 16 H 2.131790 1.085202 2.878639 2.815763 3.075694 6 7 8 9 10 6 H 0.000000 7 C 4.392279 0.000000 8 H 5.162430 1.087507 0.000000 9 H 4.320733 1.085641 1.843924 0.000000 10 C 4.013322 1.332465 2.119658 2.117488 0.000000 11 H 4.551012 2.119658 2.484328 3.092306 1.087507 12 H 3.569171 2.117488 3.092306 2.480469 1.085641 13 H 2.415346 4.363231 4.953609 4.850568 3.472909 14 H 4.283772 3.472909 3.395663 3.246602 4.363231 15 H 3.075694 3.325597 3.582339 3.988322 2.824706 16 H 3.871285 2.824705 2.662601 3.189340 3.325600 11 12 13 14 15 11 H 0.000000 12 H 1.843924 0.000000 13 H 3.395657 3.246607 0.000000 14 H 4.953613 4.850564 5.235925 0.000000 15 H 2.662600 3.189344 1.844716 3.938067 0.000000 16 H 3.582345 3.988323 3.938067 1.844716 2.311988 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): 3.9646025 2.5247388 1.7772415 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 211.0359136908 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= 2.72D-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= -0.000062 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 6326 IAlg= 4 N= 110 NDim= 110 NE2= 15490088 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.568359044 A.U. after 9 cycles NFock= 9 Conv=0.92D-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=19573697. 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 1.58D-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= 1.37D-02 4.39D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.23D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 6.24D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.35D-11 1.62D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.89D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.001598437 0.000066643 0.000239311 2 6 0.002744526 0.000447592 0.000673381 3 6 0.002744526 -0.000447586 0.000673380 4 6 0.001598436 -0.000066640 0.000239310 5 1 0.000142388 -0.000014025 0.000014771 6 1 0.000142388 0.000014026 0.000014771 7 6 -0.004304056 0.000006249 -0.000906661 8 1 -0.000407679 -0.000004404 -0.000097193 9 1 -0.000279569 -0.000007968 -0.000032908 10 6 -0.004304055 -0.000006258 -0.000906660 11 1 -0.000407679 0.000004404 -0.000097193 12 1 -0.000279569 0.000007967 -0.000032908 13 1 0.000308985 -0.000026963 0.000067630 14 1 0.000308985 0.000026964 0.000067630 15 1 0.000196968 -0.000070253 0.000041670 16 1 0.000196968 0.000070253 0.000041670 ------------------------------------------------------------------- Cartesian Forces: Max 0.004304056 RMS 0.001128638 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.002437383 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 5.16464 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369104 0.732206 -0.273723 2 6 0 0.737815 1.539509 0.592998 3 6 0 0.737817 -1.539507 0.593000 4 6 0 1.369105 -0.732204 -0.273722 5 1 0 1.926091 1.194537 -1.088387 6 1 0 1.926094 -1.194535 -1.088385 7 6 0 -2.010635 0.666144 -0.333667 8 1 0 -2.363756 1.241995 0.518667 9 1 0 -1.667402 1.240132 -1.188973 10 6 0 -2.010632 -0.666148 -0.333670 11 1 0 -2.363751 -1.242006 0.518660 12 1 0 -1.667397 -1.240130 -1.188980 13 1 0 0.784881 -2.619928 0.491217 14 1 0 0.784877 2.619931 0.491213 15 1 0 0.173700 -1.159629 1.438849 16 1 0 0.173699 1.159632 1.438848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342188 0.000000 3 C 2.512054 3.079016 0.000000 4 C 1.464410 2.512053 1.342188 0.000000 5 H 1.089799 2.087597 3.422580 2.164773 0.000000 6 H 2.164773 3.422580 2.087597 1.089799 2.389072 7 C 3.380916 3.029100 3.643843 3.658089 4.043094 8 H 3.849937 3.116694 4.166778 4.296464 4.581230 9 H 3.211860 3.008341 4.084960 3.734725 3.595190 10 C 3.658087 3.643844 3.029100 3.380914 4.419223 11 H 4.296463 4.166781 3.116690 3.849933 5.188650 12 H 3.734721 4.084958 3.008344 3.211858 4.341760 13 H 3.487586 4.160949 1.086225 2.118951 4.283416 14 H 2.118951 1.086225 4.160949 3.487586 2.414385 15 H 2.817966 2.884274 1.085355 2.131803 3.872970 16 H 2.131803 1.085355 2.884274 2.817966 3.075551 6 7 8 9 10 6 H 0.000000 7 C 4.419225 0.000000 8 H 5.188652 1.087554 0.000000 9 H 4.341766 1.085735 1.844166 0.000000 10 C 4.043092 1.332292 2.119478 2.117369 0.000000 11 H 4.581224 2.119478 2.484002 3.092236 1.087554 12 H 3.595187 2.117369 3.092236 2.480262 1.085735 13 H 2.414385 4.392449 4.982883 4.872043 3.508930 14 H 4.283416 3.508931 3.437055 3.277277 4.392450 15 H 3.075551 3.353592 3.612924 4.006740 2.855986 16 H 3.872970 2.855985 2.700407 3.209607 3.353594 11 12 13 14 15 11 H 0.000000 12 H 1.844166 0.000000 13 H 3.437049 3.277282 0.000000 14 H 4.982887 4.872039 5.239859 0.000000 15 H 2.700406 3.209611 1.844999 3.944188 0.000000 16 H 3.612930 4.006741 3.944188 1.844999 2.319262 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): 3.9565888 2.4764988 1.7523556 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 210.3449707934 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= 2.74D-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= -0.000120 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 6326 IAlg= 4 N= 110 NDim= 110 NE2= 15490088 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.569014704 A.U. after 9 cycles NFock= 9 Conv=0.88D-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=19573697. 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 1.59D-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= 1.37D-02 4.40D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.27D-05 2.47D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 6.40D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.31D-11 1.68D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.76D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.001527472 0.000050240 0.000225710 2 6 0.002375147 0.000320353 0.000553979 3 6 0.002375147 -0.000320348 0.000553978 4 6 0.001527472 -0.000050236 0.000225710 5 1 0.000135888 -0.000009865 0.000016388 6 1 0.000135888 0.000009866 0.000016388 7 6 -0.003848334 0.000009061 -0.000773708 8 1 -0.000376034 -0.000004336 -0.000090582 9 1 -0.000246413 -0.000007912 -0.000022043 10 6 -0.003848333 -0.000009068 -0.000773706 11 1 -0.000376033 0.000004336 -0.000090582 12 1 -0.000246413 0.000007911 -0.000022043 13 1 0.000258466 -0.000019122 0.000056320 14 1 0.000258466 0.000019122 0.000056321 15 1 0.000173806 -0.000050878 0.000033935 16 1 0.000173806 0.000050879 0.000033935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003848334 RMS 0.001003740 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 = 0.000000137 at pt 67 Maximum DWI gradient std dev = 0.002475065 at pt 72 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 = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 5.45157 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378366 0.732533 -0.272358 2 6 0 0.751628 1.541186 0.596117 3 6 0 0.751631 -1.541183 0.596119 4 6 0 1.378367 -0.732531 -0.272357 5 1 0 1.935913 1.193962 -1.087176 6 1 0 1.935915 -1.193960 -1.087174 7 6 0 -2.033353 0.666075 -0.338087 8 1 0 -2.390446 1.241842 0.512703 9 1 0 -1.683880 1.240027 -1.190996 10 6 0 -2.033350 -0.666080 -0.338091 11 1 0 -2.390441 -1.241853 0.512696 12 1 0 -1.683875 -1.240025 -1.191003 13 1 0 0.802499 -2.621479 0.494953 14 1 0 0.802494 2.621482 0.494949 15 1 0 0.185187 -1.162515 1.441129 16 1 0 0.185186 1.162518 1.441128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342001 0.000000 3 C 2.513331 3.082369 0.000000 4 C 1.465065 2.513331 1.342001 0.000000 5 H 1.089818 2.087240 3.423014 2.164755 0.000000 6 H 2.164755 3.423014 2.087240 1.089818 2.387922 7 C 3.412999 3.065074 3.674352 3.687852 4.073680 8 H 3.883254 3.157404 4.198194 4.326479 4.612948 9 H 3.237097 3.035815 4.106169 3.756626 3.621574 10 C 3.687851 3.674353 3.065073 3.412998 4.447014 11 H 4.326478 4.198197 3.157400 3.883250 5.216332 12 H 3.756622 4.106166 3.035818 3.237095 4.363248 13 H 3.488523 4.164205 1.086215 2.118611 4.283147 14 H 2.118611 1.086215 4.164205 3.488523 2.413622 15 H 2.819738 2.888754 1.085491 2.131807 3.874320 16 H 2.131807 1.085491 2.888754 2.819738 3.075444 6 7 8 9 10 6 H 0.000000 7 C 4.447016 0.000000 8 H 5.216334 1.087596 0.000000 9 H 4.363254 1.085821 1.844405 0.000000 10 C 4.073678 1.332155 2.119323 2.117267 0.000000 11 H 4.612942 2.119323 2.483694 3.092171 1.087596 12 H 3.621572 2.117267 3.092171 2.480051 1.085821 13 H 2.413622 4.420863 5.012032 4.892416 3.543951 14 H 4.283147 3.543952 3.478303 3.306491 4.420863 15 H 3.075444 3.381017 3.643734 4.024140 2.886863 16 H 3.874320 2.886863 2.739004 3.229163 3.381019 11 12 13 14 15 11 H 0.000000 12 H 1.844405 0.000000 13 H 3.478297 3.306496 0.000000 14 H 5.012036 4.892412 5.242961 0.000000 15 H 2.739004 3.229167 1.845237 3.949046 0.000000 16 H 3.643740 4.024141 3.949046 1.845237 2.325033 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): 3.9502388 2.4292083 1.7278781 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 209.6705746085 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= 2.76D-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= -0.000173 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.569597258 A.U. after 9 cycles NFock= 9 Conv=0.81D-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=19573697. 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= 1.10D-01 1.61D-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= 1.37D-02 4.42D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.32D-05 2.47D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 6.55D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.30D-11 1.73D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.66D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.001446118 0.000037197 0.000211767 2 6 0.002047118 0.000223373 0.000449398 3 6 0.002047118 -0.000223369 0.000449397 4 6 0.001446118 -0.000037194 0.000211766 5 1 0.000129743 -0.000006665 0.000018177 6 1 0.000129743 0.000006665 0.000018177 7 6 -0.003430159 0.000011736 -0.000655712 8 1 -0.000345809 -0.000004667 -0.000085444 9 1 -0.000214754 -0.000008228 -0.000011060 10 6 -0.003430159 -0.000011743 -0.000655709 11 1 -0.000345809 0.000004666 -0.000085443 12 1 -0.000214754 0.000008227 -0.000011060 13 1 0.000216006 -0.000013165 0.000046725 14 1 0.000216006 0.000013165 0.000046725 15 1 0.000151738 -0.000035704 0.000026147 16 1 0.000151737 0.000035704 0.000026147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003430159 RMS 0.000890705 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 = 0.000000134 at pt 67 Maximum DWI gradient std dev = 0.002718999 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 5.73851 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388202 0.732825 -0.270909 2 6 0 0.765042 1.542483 0.598943 3 6 0 0.765044 -1.542481 0.598946 4 6 0 1.388203 -0.732822 -0.270908 5 1 0 1.946470 1.193540 -1.085658 6 1 0 1.946472 -1.193538 -1.085656 7 6 0 -2.056152 0.666022 -0.342295 8 1 0 -2.418194 1.241699 0.506513 9 1 0 -1.699861 1.239917 -1.192516 10 6 0 -2.056149 -0.666026 -0.342298 11 1 0 -2.418188 -1.241710 0.506506 12 1 0 -1.699856 -1.239915 -1.192523 13 1 0 0.819098 -2.622673 0.498435 14 1 0 0.819094 2.622676 0.498431 15 1 0 0.196390 -1.164725 1.443034 16 1 0 0.196389 1.164727 1.443033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341834 0.000000 3 C 2.514356 3.084964 0.000000 4 C 1.465647 2.514356 1.341834 0.000000 5 H 1.089834 2.086964 3.423370 2.164798 0.000000 6 H 2.164798 3.423370 2.086964 1.089834 2.387077 7 C 3.445741 3.100524 3.704398 3.718258 4.105100 8 H 3.918161 3.198750 4.230036 4.357955 4.646247 9 H 3.262306 3.062127 4.126358 3.778519 3.648191 10 C 3.718257 3.704398 3.100523 3.445740 4.475659 11 H 4.357955 4.230039 3.198746 3.918157 5.245538 12 H 3.778515 4.126356 3.062130 3.262304 4.385067 13 H 3.489289 4.166720 1.086205 2.118326 4.282966 14 H 2.118326 1.086205 4.166720 3.489289 2.413037 15 H 2.821119 2.892201 1.085612 2.131797 3.875368 16 H 2.131797 1.085612 2.892201 2.821119 3.075369 6 7 8 9 10 6 H 0.000000 7 C 4.475662 0.000000 8 H 5.245540 1.087636 0.000000 9 H 4.385074 1.085899 1.844642 0.000000 10 C 4.105098 1.332048 2.119191 2.117175 0.000000 11 H 4.646242 2.119191 2.483409 3.092109 1.087636 12 H 3.648189 2.117176 3.092109 2.479833 1.085899 13 H 2.413037 4.448528 5.041180 4.911627 3.578037 14 H 4.282966 3.578038 3.519544 3.334135 4.448529 15 H 3.075369 3.407782 3.674778 4.040322 2.917198 16 H 3.875368 2.917198 2.778315 3.247697 3.407784 11 12 13 14 15 11 H 0.000000 12 H 1.844642 0.000000 13 H 3.519538 3.334140 0.000000 14 H 5.041184 4.911623 5.245349 0.000000 15 H 2.778315 3.247702 1.845440 3.952776 0.000000 16 H 3.674784 4.040323 3.952776 1.845440 2.329452 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): 3.9454244 2.3829414 1.7038096 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 209.0127612052 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= 2.77D-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= -0.000218 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.570114026 A.U. after 9 cycles NFock= 9 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=19573697. 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= 1.10D-01 1.62D-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= 1.37D-02 4.45D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.37D-05 2.48D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 6.69D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.31D-11 1.78D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.59D-14 3.03D-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 0.001357832 0.000026833 0.000197968 2 6 0.001759469 0.000151709 0.000358962 3 6 0.001759469 -0.000151705 0.000358961 4 6 0.001357832 -0.000026830 0.000197967 5 1 0.000123435 -0.000004328 0.000019774 6 1 0.000123435 0.000004328 0.000019774 7 6 -0.003050177 0.000014570 -0.000552090 8 1 -0.000317161 -0.000005472 -0.000081957 9 1 -0.000185335 -0.000008991 0.000000082 10 6 -0.003050176 -0.000014576 -0.000552087 11 1 -0.000317161 0.000005472 -0.000081956 12 1 -0.000185335 0.000008990 0.000000083 13 1 0.000180485 -0.000008750 0.000038430 14 1 0.000180485 0.000008751 0.000038430 15 1 0.000131452 -0.000024297 0.000018829 16 1 0.000131452 0.000024297 0.000018829 ------------------------------------------------------------------- Cartesian Forces: Max 0.003050177 RMS 0.000789239 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 = 0.000000135 at pt 67 Maximum DWI gradient std dev = 0.003250943 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 6.02544 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398576 0.733085 -0.269377 2 6 0 0.778052 1.543459 0.601465 3 6 0 0.778055 -1.543457 0.601467 4 6 0 1.398577 -0.733082 -0.269376 5 1 0 1.957776 1.193249 -1.083813 6 1 0 1.957779 -1.193247 -1.083810 7 6 0 -2.079003 0.665980 -0.346278 8 1 0 -2.447051 1.241567 0.500053 9 1 0 -1.715162 1.239802 -1.193438 10 6 0 -2.079000 -0.665985 -0.346281 11 1 0 -2.447045 -1.241578 0.500045 12 1 0 -1.715156 -1.239800 -1.193445 13 1 0 0.834759 -2.623567 0.501647 14 1 0 0.834755 2.623570 0.501643 15 1 0 0.207232 -1.166348 1.444517 16 1 0 0.207231 1.166351 1.444516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341686 0.000000 3 C 2.515165 3.086916 0.000000 4 C 1.466167 2.515165 1.341686 0.000000 5 H 1.089845 2.086757 3.423663 2.164893 0.000000 6 H 2.164893 3.423663 2.086757 1.089845 2.386495 7 C 3.479076 3.135434 3.733980 3.749247 4.137337 8 H 3.954670 3.240789 4.262387 4.390912 4.681182 9 H 3.287250 3.087070 4.145400 3.800202 3.674869 10 C 3.749246 3.733981 3.135434 3.479074 4.505138 11 H 4.390912 4.262390 3.240785 3.954667 5.276310 12 H 3.800198 4.145398 3.087072 3.287248 4.407060 13 H 3.489911 4.168607 1.086194 2.118089 4.282865 14 H 2.118089 1.086194 4.168607 3.489911 2.412605 15 H 2.822158 2.894758 1.085718 2.131772 3.876152 16 H 2.131772 1.085718 2.894758 2.822158 3.075318 6 7 8 9 10 6 H 0.000000 7 C 4.505140 0.000000 8 H 5.276312 1.087674 0.000000 9 H 4.407067 1.085971 1.844878 0.000000 10 C 4.137335 1.331965 2.119079 2.117091 0.000000 11 H 4.681176 2.119079 2.483146 3.092052 1.087674 12 H 3.674866 2.117091 3.092052 2.479602 1.085971 13 H 2.412605 4.475501 5.070458 4.929607 3.611247 14 H 4.282865 3.611248 3.560924 3.360087 4.475501 15 H 3.075318 3.433838 3.706114 4.055115 2.946893 16 H 3.876152 2.946893 2.818311 3.264933 3.433840 11 12 13 14 15 11 H 0.000000 12 H 1.844878 0.000000 13 H 3.560918 3.360092 0.000000 14 H 5.070462 4.929604 5.247137 0.000000 15 H 2.818311 3.264937 1.845612 3.955536 0.000000 16 H 3.706120 4.055116 3.955537 1.845612 2.332698 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): 3.9420066 2.3377616 1.6801510 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 208.3714316139 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= 2.78D-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= -0.000258 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.570572162 A.U. after 9 cycles NFock= 9 Conv=0.60D-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=19573697. 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= 1.10D-01 1.63D-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= 1.36D-02 4.47D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.42D-05 2.49D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 6.83D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.34D-11 1.83D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.56D-14 3.01D-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 0.001266268 0.000018736 0.000184437 2 6 0.001511140 0.000100306 0.000282041 3 6 0.001511140 -0.000100303 0.000282040 4 6 0.001266269 -0.000018733 0.000184436 5 1 0.000116773 -0.000002713 0.000020972 6 1 0.000116773 0.000002714 0.000020972 7 6 -0.002709111 0.000017893 -0.000462054 8 1 -0.000290404 -0.000006848 -0.000080359 9 1 -0.000158733 -0.000010277 0.000011547 10 6 -0.002709110 -0.000017899 -0.000462052 11 1 -0.000290404 0.000006848 -0.000080359 12 1 -0.000158732 0.000010276 0.000011547 13 1 0.000151021 -0.000005586 0.000031232 14 1 0.000151021 0.000005586 0.000031233 15 1 0.000113044 -0.000016118 0.000012183 16 1 0.000113044 0.000016118 0.000012183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002709111 RMS 0.000699149 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 = 0.000000136 at pt 67 Maximum DWI gradient std dev = 0.004208011 at pt 17 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 6.31238 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409442 0.733317 -0.267764 2 6 0 0.790665 1.544171 0.603670 3 6 0 0.790668 -1.544169 0.603672 4 6 0 1.409443 -0.733315 -0.267763 5 1 0 1.969825 1.193065 -1.081632 6 1 0 1.969827 -1.193063 -1.081630 7 6 0 -2.101877 0.665949 -0.350022 8 1 0 -2.477091 1.241447 0.493263 9 1 0 -1.729588 1.239679 -1.193651 10 6 0 -2.101875 -0.665953 -0.350026 11 1 0 -2.477086 -1.241458 0.493256 12 1 0 -1.729582 -1.239678 -1.193658 13 1 0 0.849566 -2.624217 0.504565 14 1 0 0.849561 2.624219 0.504561 15 1 0 0.217644 -1.167485 1.445538 16 1 0 0.217643 1.167488 1.445537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341554 0.000000 3 C 2.515795 3.088340 0.000000 4 C 1.466631 2.515794 1.341554 0.000000 5 H 1.089853 2.086609 3.423903 2.165029 0.000000 6 H 2.165029 3.423903 2.086609 1.089853 2.386129 7 C 3.512929 3.169796 3.763106 3.780751 4.170355 8 H 3.992805 3.283605 4.295357 4.425380 4.717806 9 H 3.311673 3.110426 4.163156 3.821451 3.701401 10 C 3.780749 3.763107 3.169795 3.512927 4.535409 11 H 4.425379 4.295360 3.283601 3.992802 5.308690 12 H 3.821447 4.163154 3.110429 3.311671 4.429041 13 H 3.490413 4.169982 1.086184 2.117891 4.282831 14 H 2.117891 1.086184 4.169982 3.490413 2.412302 15 H 2.822912 2.896580 1.085810 2.131734 3.876716 16 H 2.131734 1.085810 2.896580 2.822912 3.075285 6 7 8 9 10 6 H 0.000000 7 C 4.535411 0.000000 8 H 5.308692 1.087710 0.000000 9 H 4.429047 1.086037 1.845114 0.000000 10 C 4.170353 1.331902 2.118985 2.117011 0.000000 11 H 4.717801 2.118985 2.482904 3.091998 1.087710 12 H 3.701399 2.117011 3.091998 2.479357 1.086037 13 H 2.412302 4.501836 5.100013 4.946278 3.643641 14 H 4.282831 3.643642 3.602611 3.384211 4.501836 15 H 3.075285 3.459147 3.737831 4.068350 2.975862 16 H 3.876716 2.975861 2.859001 3.280584 3.459149 11 12 13 14 15 11 H 0.000000 12 H 1.845114 0.000000 13 H 3.602605 3.384215 0.000000 14 H 5.100016 4.946274 5.248436 0.000000 15 H 2.859000 3.280588 1.845758 3.957497 0.000000 16 H 3.737836 4.068351 3.957497 1.845758 2.334973 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): 3.9398454 2.2937223 1.6569030 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 207.7464297321 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= 2.79D-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= -0.000293 0.000000 -0.000031 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.570978648 A.U. after 9 cycles NFock= 9 Conv=0.51D-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=19573697. 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= 1.09D-01 1.64D-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= 1.36D-02 4.48D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.47D-05 2.49D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-07 6.96D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.38D-11 1.88D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.53D-14 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.001175015 0.000012676 0.000171408 2 6 0.001299726 0.000064641 0.000217385 3 6 0.001299726 -0.000064638 0.000217383 4 6 0.001175016 -0.000012673 0.000171407 5 1 0.000109939 -0.000001671 0.000021791 6 1 0.000109939 0.000001671 0.000021791 7 6 -0.002406968 0.000022005 -0.000384550 8 1 -0.000265729 -0.000008901 -0.000080980 9 1 -0.000135285 -0.000012203 0.000023693 10 6 -0.002406966 -0.000022010 -0.000384547 11 1 -0.000265729 0.000008900 -0.000080979 12 1 -0.000135284 0.000012203 0.000023693 13 1 0.000126870 -0.000003406 0.000025029 14 1 0.000126870 0.000003406 0.000025029 15 1 0.000096429 -0.000010608 0.000006223 16 1 0.000096429 0.000010608 0.000006223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406968 RMS 0.000620073 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 = 0.000000133 at pt 45 Maximum DWI gradient std dev = 0.005806803 at pt 13 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 6.59932 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420753 0.733525 -0.266074 2 6 0 0.802889 1.544677 0.605549 3 6 0 0.802891 -1.544674 0.605551 4 6 0 1.420754 -0.733522 -0.266072 5 1 0 1.982603 1.192965 -1.079111 6 1 0 1.982606 -1.192963 -1.079109 7 6 0 -2.124746 0.665924 -0.353513 8 1 0 -2.508411 1.241336 0.486068 9 1 0 -1.742932 1.239549 -1.193027 10 6 0 -2.124743 -0.665929 -0.353516 11 1 0 -2.508405 -1.241347 0.486061 12 1 0 -1.742927 -1.239547 -1.193034 13 1 0 0.863611 -2.624677 0.507163 14 1 0 0.863606 2.624679 0.507159 15 1 0 0.227550 -1.168245 1.446053 16 1 0 0.227549 1.168248 1.446052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341436 0.000000 3 C 2.516282 3.089351 0.000000 4 C 1.467047 2.516282 1.341436 0.000000 5 H 1.089858 2.086506 3.424102 2.165193 0.000000 6 H 2.165193 3.424102 2.086506 1.089858 2.385928 7 C 3.547221 3.203600 3.791782 3.812699 4.204115 8 H 4.032607 3.327311 4.329070 4.461403 4.756189 9 H 3.335297 3.131962 4.179474 3.842027 3.727568 10 C 3.812697 3.791783 3.203599 3.547220 4.566429 11 H 4.461402 4.329073 3.327307 4.032603 5.342733 12 H 3.842023 4.179472 3.131965 3.335296 4.450805 13 H 3.490820 4.170956 1.086174 2.117727 4.282849 14 H 2.117727 1.086174 4.170956 3.490820 2.412097 15 H 2.823444 2.897827 1.085891 2.131688 3.877109 16 H 2.131688 1.085891 2.897827 2.823444 3.075268 6 7 8 9 10 6 H 0.000000 7 C 4.566431 0.000000 8 H 5.342735 1.087746 0.000000 9 H 4.450812 1.086099 1.845351 0.000000 10 C 4.204113 1.331854 2.118906 2.116933 0.000000 11 H 4.756183 2.118906 2.482683 3.091946 1.087746 12 H 3.727565 2.116933 3.091946 2.479096 1.086099 13 H 2.412097 4.527593 5.130012 4.961547 3.675285 14 H 4.282849 3.675286 3.644802 3.406356 4.527593 15 H 3.075268 3.483663 3.770031 4.079830 3.004006 16 H 3.877109 3.004006 2.900411 3.294331 3.483666 11 12 13 14 15 11 H 0.000000 12 H 1.845351 0.000000 13 H 3.644796 3.406360 0.000000 14 H 5.130016 4.961544 5.249356 0.000000 15 H 2.900410 3.294335 1.845882 3.958834 0.000000 16 H 3.770036 4.079831 3.958834 1.845882 2.336493 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): 3.9388091 2.2508683 1.6340665 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 207.1375924436 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= 2.80D-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= -0.000323 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.571340120 A.U. after 9 cycles NFock= 9 Conv=0.44D-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=19573697. 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= 1.09D-01 1.65D-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= 1.36D-02 4.49D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.53D-05 2.50D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-07 7.09D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D-11 1.93D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.51D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.001086879 0.000008475 0.000159293 2 6 0.001121002 0.000040908 0.000163093 3 6 0.001121003 -0.000040906 0.000163092 4 6 0.001086880 -0.000008473 0.000159292 5 1 0.000103274 -0.000001063 0.000022408 6 1 0.000103275 0.000001063 0.000022408 7 6 -0.002141671 0.000027395 -0.000318184 8 1 -0.000242975 -0.000011762 -0.000084176 9 1 -0.000115240 -0.000014932 0.000036995 10 6 -0.002141668 -0.000027399 -0.000318181 11 1 -0.000242975 0.000011762 -0.000084176 12 1 -0.000115240 0.000014932 0.000036996 13 1 0.000107269 -0.000001979 0.000019713 14 1 0.000107269 0.000001979 0.000019713 15 1 0.000081459 -0.000007156 0.000000856 16 1 0.000081459 0.000007156 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141671 RMS 0.000551184 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 = 0.000000123 at pt 68 Maximum DWI gradient std dev = 0.008296602 at pt 13 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 6.88625 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432465 0.733712 -0.264307 2 6 0 0.814728 1.545031 0.607088 3 6 0 0.814730 -1.545028 0.607091 4 6 0 1.432466 -0.733710 -0.264306 5 1 0 1.996116 1.192924 -1.076231 6 1 0 1.996118 -1.192922 -1.076229 7 6 0 -2.147578 0.665906 -0.356733 8 1 0 -2.541115 1.241233 0.478371 9 1 0 -1.754986 1.239409 -1.191422 10 6 0 -2.147575 -0.665911 -0.356737 11 1 0 -2.541110 -1.241245 0.478364 12 1 0 -1.754981 -1.239408 -1.191429 13 1 0 0.876987 -2.624998 0.509416 14 1 0 0.876983 2.625001 0.509412 15 1 0 0.236852 -1.168736 1.446003 16 1 0 0.236851 1.168739 1.446001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341331 0.000000 3 C 2.516662 3.090060 0.000000 4 C 1.467421 2.516662 1.341331 0.000000 5 H 1.089861 2.086437 3.424270 2.165373 0.000000 6 H 2.165373 3.424270 2.086437 1.089861 2.385846 7 C 3.581878 3.236830 3.820008 3.845021 4.238587 8 H 4.074124 3.372024 4.363659 4.499035 4.796414 9 H 3.357844 3.151424 4.194185 3.861683 3.753158 10 C 3.845019 3.820008 3.236829 3.581876 4.598164 11 H 4.499034 4.363662 3.372020 4.074120 5.378509 12 H 3.861679 4.194183 3.151427 3.357843 4.472162 13 H 3.491151 4.171638 1.086164 2.117587 4.282903 14 H 2.117587 1.086164 4.171638 3.491151 2.411963 15 H 2.823820 2.898663 1.085961 2.131642 3.877384 16 H 2.131642 1.085961 2.898663 2.823820 3.075264 6 7 8 9 10 6 H 0.000000 7 C 4.598166 0.000000 8 H 5.378511 1.087783 0.000000 9 H 4.472168 1.086158 1.845592 0.000000 10 C 4.238585 1.331817 2.118839 2.116854 0.000000 11 H 4.796408 2.118839 2.482478 3.091896 1.087783 12 H 3.753155 2.116854 3.091896 2.478817 1.086158 13 H 2.411963 4.552830 5.160633 4.975317 3.706241 14 H 4.282903 3.706241 3.687705 3.426363 4.552830 15 H 3.075264 3.507318 3.802811 4.089327 3.031204 16 H 3.877384 3.031203 2.942560 3.305815 3.507320 11 12 13 14 15 11 H 0.000000 12 H 1.845592 0.000000 13 H 3.687699 3.426367 0.000000 14 H 5.160637 4.975314 5.250000 0.000000 15 H 2.942559 3.305819 1.845987 3.959724 0.000000 16 H 3.802816 4.089328 3.959724 1.845987 2.337475 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): 3.9387835 2.2092382 1.6116421 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 206.5448147638 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= 2.81D-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= -0.000348 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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. DSYEVD-2 returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 15320257 trying DSYEV. SCF Done: E(RB3LYP) = -234.571662544 A.U. after 9 cycles NFock= 9 Conv=0.41D-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=19573697. 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= 1.09D-01 1.66D-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= 1.36D-02 4.50D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.58D-05 2.51D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-07 7.21D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.45D-11 1.98D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.50D-14 2.98D-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 0.001003257 0.000005883 0.000148456 2 6 0.000969366 0.000025883 0.000117059 3 6 0.000969366 -0.000025882 0.000117058 4 6 0.001003258 -0.000005881 0.000148456 5 1 0.000097031 -0.000000782 0.000023050 6 1 0.000097032 0.000000782 0.000023050 7 6 -0.001908630 0.000034692 -0.000261278 8 1 -0.000221604 -0.000015622 -0.000090274 9 1 -0.000098821 -0.000018623 0.000051907 10 6 -0.001908625 -0.000034695 -0.000261275 11 1 -0.000221604 0.000015622 -0.000090273 12 1 -0.000098821 0.000018623 0.000051908 13 1 0.000091361 -0.000001106 0.000015161 14 1 0.000091361 0.000001106 0.000015161 15 1 0.000068036 -0.000005173 -0.000004083 16 1 0.000068036 0.000005173 -0.000004083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908630 RMS 0.000491107 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 = 0.000000105 at pt 68 Maximum DWI gradient std dev = 0.012038813 at pt 13 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 = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 7.17319 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444539 0.733882 -0.262462 2 6 0 0.826178 1.545285 0.608270 3 6 0 0.826180 -1.545282 0.608272 4 6 0 1.444540 -0.733879 -0.262461 5 1 0 2.010386 1.192920 -1.072957 6 1 0 2.010388 -1.192918 -1.072955 7 6 0 -2.170337 0.665892 -0.359667 8 1 0 -2.575309 1.241138 0.470058 9 1 0 -1.765548 1.239263 -1.188677 10 6 0 -2.170334 -0.665897 -0.359671 11 1 0 -2.575304 -1.241149 0.470051 12 1 0 -1.765542 -1.239261 -1.188683 13 1 0 0.889781 -2.625228 0.511299 14 1 0 0.889776 2.625231 0.511295 15 1 0 0.245442 -1.169058 1.445318 16 1 0 0.245441 1.169061 1.445317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341238 0.000000 3 C 2.516969 3.090568 0.000000 4 C 1.467761 2.516969 1.341238 0.000000 5 H 1.089863 2.086392 3.424416 2.165558 0.000000 6 H 2.165558 3.424416 2.086392 1.089863 2.385839 7 C 3.616821 3.269454 3.847767 3.877647 4.273755 8 H 4.117411 3.417853 4.399247 4.538333 4.838576 9 H 3.379044 3.168549 4.207109 3.880184 3.777990 10 C 3.877645 3.847768 3.269453 3.616820 4.630593 11 H 4.538332 4.399249 3.417849 4.117407 5.416098 12 H 3.880180 4.207107 3.168552 3.379042 4.492942 13 H 3.491430 4.172125 1.086154 2.117466 4.282975 14 H 2.117466 1.086154 4.172125 3.491430 2.411873 15 H 2.824098 2.899235 1.086024 2.131602 3.877587 16 H 2.131602 1.086024 2.899235 2.824098 3.075273 6 7 8 9 10 6 H 0.000000 7 C 4.630596 0.000000 8 H 5.416100 1.087821 0.000000 9 H 4.492949 1.086216 1.845838 0.000000 10 C 4.273753 1.331789 2.118782 2.116775 0.000000 11 H 4.838571 2.118782 2.482287 3.091848 1.087821 12 H 3.777988 2.116775 3.091848 2.478524 1.086216 13 H 2.411873 4.577595 5.192045 4.987482 3.736558 14 H 4.282975 3.736559 3.731519 3.444061 4.577595 15 H 3.075273 3.530014 3.836250 4.096586 3.057307 16 H 3.877587 3.057307 2.985457 3.314653 3.530017 11 12 13 14 15 11 H 0.000000 12 H 1.845838 0.000000 13 H 3.731513 3.444065 0.000000 14 H 5.192049 4.987478 5.250459 0.000000 15 H 2.985456 3.314656 1.846075 3.960328 0.000000 16 H 3.836255 4.096587 3.960328 1.846075 2.338119 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): 3.9396814 2.1688676 1.5896340 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 205.9681446014 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= 2.82D-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= -0.000370 0.000000 -0.000036 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.571950963 A.U. after 9 cycles NFock= 9 Conv=0.40D-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=19573697. 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= 1.09D-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= 1.36D-02 4.51D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.63D-05 2.51D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-07 7.33D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.49D-11 2.03D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.49D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000924307 0.000004525 0.000138942 2 6 0.000838969 0.000016811 0.000077538 3 6 0.000838969 -0.000016809 0.000077537 4 6 0.000924309 -0.000004522 0.000138943 5 1 0.000091204 -0.000000753 0.000023879 6 1 0.000091204 0.000000753 0.000023879 7 6 -0.001702037 0.000044559 -0.000212166 8 1 -0.000200749 -0.000020711 -0.000099585 9 1 -0.000086218 -0.000023442 0.000068873 10 6 -0.001702031 -0.000044562 -0.000212164 11 1 -0.000200749 0.000020711 -0.000099584 12 1 -0.000086217 0.000023441 0.000068874 13 1 0.000078284 -0.000000617 0.000011257 14 1 0.000078284 0.000000617 0.000011257 15 1 0.000056235 -0.000004180 -0.000008740 16 1 0.000056235 0.000004180 -0.000008740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702037 RMS 0.000438251 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 = 0.000000089 at pt 37 Maximum DWI gradient std dev = 0.017487507 at pt 17 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 = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 7.46012 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456939 0.734037 -0.260534 2 6 0 0.837224 1.545480 0.609073 3 6 0 0.837227 -1.545478 0.609075 4 6 0 1.456940 -0.734035 -0.260532 5 1 0 2.025440 1.192936 -1.069249 6 1 0 2.025443 -1.192934 -1.069247 7 6 0 -2.192981 0.665882 -0.362299 8 1 0 -2.611095 1.241046 0.460994 9 1 0 -1.774422 1.239114 -1.184614 10 6 0 -2.192978 -0.665887 -0.362303 11 1 0 -2.611089 -1.241057 0.460987 12 1 0 -1.774416 -1.239112 -1.184621 13 1 0 0.902053 -2.625403 0.512790 14 1 0 0.902048 2.625406 0.512786 15 1 0 0.253214 -1.169291 1.443930 16 1 0 0.253213 1.169294 1.443929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341156 0.000000 3 C 2.517231 3.090958 0.000000 4 C 1.468072 2.517231 1.341156 0.000000 5 H 1.089863 2.086362 3.424548 2.165740 0.000000 6 H 2.165740 3.424548 2.086362 1.089863 2.385869 7 C 3.651974 3.301424 3.875027 3.910505 4.309598 8 H 4.162518 3.464897 4.435940 4.579351 4.882767 9 H 3.398635 3.183060 4.218054 3.897300 3.801893 10 C 3.910503 3.875028 3.301423 3.651973 4.663694 11 H 4.579349 4.435942 3.464893 4.162514 5.455579 12 H 3.897296 4.218052 3.183062 3.398633 4.512990 13 H 3.491672 4.172498 1.086146 2.117357 4.283055 14 H 2.117357 1.086146 4.172498 3.491672 2.411808 15 H 2.824325 2.899662 1.086080 2.131572 3.877753 16 H 2.131572 1.086080 2.899662 2.824325 3.075291 6 7 8 9 10 6 H 0.000000 7 C 4.663697 0.000000 8 H 5.455582 1.087862 0.000000 9 H 4.512996 1.086273 1.846091 0.000000 10 C 4.309596 1.331768 2.118733 2.116699 0.000000 11 H 4.882761 2.118733 2.482102 3.091806 1.087862 12 H 3.801890 2.116699 3.091806 2.478226 1.086273 13 H 2.411807 4.601909 5.224396 4.997919 3.766259 14 H 4.283055 3.766260 3.776415 3.459258 4.601909 15 H 3.075291 3.551647 3.870420 4.101338 3.082166 16 H 3.877753 3.082166 3.029120 3.320455 3.551649 11 12 13 14 15 11 H 0.000000 12 H 1.846091 0.000000 13 H 3.776409 3.459262 0.000000 14 H 5.224399 4.997915 5.250809 0.000000 15 H 3.029119 3.320458 1.846151 3.960776 0.000000 16 H 3.870426 4.101339 3.960776 1.846151 2.338586 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): 3.9414477 2.1297917 1.5680528 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 205.4078818711 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= 2.82D-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= -0.000388 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.572209480 A.U. after 9 cycles NFock= 9 Conv=0.41D-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=19573697. 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= 1.08D-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= 1.36D-02 4.51D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.69D-05 2.52D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-07 7.44D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.52D-11 2.08D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-14 2.95D-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 0.000849635 0.000004057 0.000130382 2 6 0.000725209 0.000011353 0.000043487 3 6 0.000725209 -0.000011352 0.000043486 4 6 0.000849637 -0.000004055 0.000130383 5 1 0.000085558 -0.000000924 0.000024918 6 1 0.000085558 0.000000924 0.000024918 7 6 -0.001516893 0.000057738 -0.000169471 8 1 -0.000179423 -0.000027328 -0.000112486 9 1 -0.000077642 -0.000029633 0.000088417 10 6 -0.001516888 -0.000057741 -0.000169469 11 1 -0.000179423 0.000027327 -0.000112485 12 1 -0.000077642 0.000029633 0.000088418 13 1 0.000067312 -0.000000368 0.000007922 14 1 0.000067312 0.000000368 0.000007922 15 1 0.000046240 -0.000003810 -0.000013171 16 1 0.000046241 0.000003810 -0.000013171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516893 RMS 0.000391314 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 = 0.000000085 at pt 37 Maximum DWI gradient std dev = 0.025282926 at pt 13 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 = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 7.74705 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469628 0.734181 -0.258521 2 6 0 0.847851 1.545646 0.609480 3 6 0 0.847853 -1.545643 0.609482 4 6 0 1.469630 -0.734179 -0.258519 5 1 0 2.041281 1.192957 -1.065082 6 1 0 2.041284 -1.192955 -1.065079 7 6 0 -2.215461 0.665874 -0.364612 8 1 0 -2.648572 1.240952 0.451015 9 1 0 -1.781408 1.238970 -1.179031 10 6 0 -2.215458 -0.665879 -0.364615 11 1 0 -2.648566 -1.240964 0.451008 12 1 0 -1.781402 -1.238968 -1.179037 13 1 0 0.913838 -2.625551 0.513873 14 1 0 0.913833 2.625554 0.513869 15 1 0 0.260101 -1.169489 1.441791 16 1 0 0.260099 1.169491 1.441790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341084 0.000000 3 C 2.517465 3.091288 0.000000 4 C 1.468360 2.517465 1.341084 0.000000 5 H 1.089864 2.086342 3.424670 2.165914 0.000000 6 H 2.165914 3.424670 2.086342 1.089864 2.385912 7 C 3.687249 3.332676 3.901738 3.943513 4.346070 8 H 4.209493 3.513250 4.473837 4.622139 4.929054 9 H 3.416342 3.194655 4.226803 3.912787 3.824664 10 C 3.943512 3.901738 3.332675 3.687247 4.697419 11 H 4.622138 4.473839 3.513246 4.209489 5.497014 12 H 3.912783 4.226800 3.194657 3.416340 4.532125 13 H 3.491890 4.172814 1.086138 2.117258 4.283133 14 H 2.117258 1.086138 4.172814 3.491890 2.411754 15 H 2.824531 2.900025 1.086132 2.131551 3.877907 16 H 2.131551 1.086132 2.900025 2.824531 3.075315 6 7 8 9 10 6 H 0.000000 7 C 4.697422 0.000000 8 H 5.497017 1.087909 0.000000 9 H 4.532132 1.086332 1.846355 0.000000 10 C 4.346068 1.331753 2.118690 2.116629 0.000000 11 H 4.929049 2.118690 2.481916 3.091773 1.087909 12 H 3.824661 2.116629 3.091773 2.477938 1.086332 13 H 2.411754 4.625768 5.257810 5.006475 3.795332 14 H 4.283133 3.795333 3.822539 3.471722 4.625767 15 H 3.075315 3.572121 3.905412 4.103308 3.105658 16 H 3.877907 3.105659 3.073616 3.322842 3.572124 11 12 13 14 15 11 H 0.000000 12 H 1.846355 0.000000 13 H 3.822533 3.471725 0.000000 14 H 5.257813 5.006471 5.251104 0.000000 15 H 3.073614 3.322845 1.846218 3.961155 0.000000 16 H 3.905417 4.103309 3.961155 1.846218 2.338980 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): 3.9440592 2.0920479 1.5469199 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 204.8646609320 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= 2.83D-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= -0.000404 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.572441521 A.U. after 9 cycles NFock= 9 Conv=0.43D-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=19573697. 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= 1.08D-01 1.68D-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= 1.36D-02 4.51D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.74D-05 2.53D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-07 7.55D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D-11 2.12D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.46D-14 2.92D-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 0.000779084 0.000004242 0.000122151 2 6 0.000625611 0.000007670 0.000014515 3 6 0.000625611 -0.000007669 0.000014514 4 6 0.000779087 -0.000004240 0.000122152 5 1 0.000079820 -0.000001241 0.000026054 6 1 0.000079820 0.000001241 0.000026054 7 6 -0.001350499 0.000075171 -0.000132221 8 1 -0.000156730 -0.000035918 -0.000129629 9 1 -0.000073431 -0.000037640 0.000111320 10 6 -0.001350493 -0.000075174 -0.000132220 11 1 -0.000156729 0.000035918 -0.000129627 12 1 -0.000073430 0.000037640 0.000111321 13 1 0.000057963 -0.000000249 0.000005122 14 1 0.000057962 0.000000249 0.000005122 15 1 0.000038176 -0.000003777 -0.000017315 16 1 0.000038177 0.000003777 -0.000017314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350499 RMS 0.000349679 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 = 0.000000079 at pt 43 Maximum DWI gradient std dev = 0.036287854 at pt 17 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 = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 8.03397 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482558 0.734316 -0.256436 2 6 0 0.858041 1.545796 0.609483 3 6 0 0.858044 -1.545793 0.609485 4 6 0 1.482560 -0.734313 -0.256434 5 1 0 2.057860 1.192979 -1.060463 6 1 0 2.057863 -1.192976 -1.060460 7 6 0 -2.237718 0.665869 -0.366585 8 1 0 -2.687864 1.240851 0.439910 9 1 0 -1.786269 1.238838 -1.171668 10 6 0 -2.237715 -0.665874 -0.366589 11 1 0 -2.687858 -1.240863 0.439903 12 1 0 -1.786263 -1.238836 -1.171675 13 1 0 0.925149 -2.625684 0.514543 14 1 0 0.925144 2.625687 0.514539 15 1 0 0.266085 -1.169673 1.438884 16 1 0 0.266084 1.169676 1.438883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341020 0.000000 3 C 2.517684 3.091589 0.000000 4 C 1.468629 2.517684 1.341020 0.000000 5 H 1.089864 2.086327 3.424785 2.166076 0.000000 6 H 2.166076 3.424785 2.086327 1.089864 2.385955 7 C 3.722536 3.363140 3.927838 3.976571 4.383070 8 H 4.258391 3.563031 4.513048 4.666755 4.977480 9 H 3.431825 3.202983 4.233092 3.926349 3.846010 10 C 3.976569 3.927838 3.363139 3.722535 4.731676 11 H 4.666753 4.513050 3.563027 4.258387 5.540444 12 H 3.926345 4.233089 3.202984 3.431823 4.550096 13 H 3.492093 4.173100 1.086132 2.117167 4.283207 14 H 2.117167 1.086132 4.173100 3.492093 2.411706 15 H 2.824728 2.900360 1.086179 2.131538 3.878056 16 H 2.131538 1.086179 2.900360 2.824728 3.075343 6 7 8 9 10 6 H 0.000000 7 C 4.731679 0.000000 8 H 5.540447 1.087966 0.000000 9 H 4.550103 1.086397 1.846635 0.000000 10 C 4.383068 1.331744 2.118649 2.116574 0.000000 11 H 4.977474 2.118649 2.481714 3.091753 1.087966 12 H 3.846008 2.116574 3.091753 2.477674 1.086397 13 H 2.411706 4.649133 5.292403 5.012946 3.823736 14 H 4.283207 3.823737 3.870034 3.481150 4.649133 15 H 3.075343 3.591373 3.941369 4.102202 3.127708 16 H 3.878056 3.127709 3.119105 3.321432 3.591376 11 12 13 14 15 11 H 0.000000 12 H 1.846635 0.000000 13 H 3.870028 3.481153 0.000000 14 H 5.292406 5.012941 5.251371 0.000000 15 H 3.119103 3.321435 1.846278 3.961506 0.000000 16 H 3.941374 4.102203 3.961506 1.846278 2.339349 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): 3.9475204 2.0556794 1.5262705 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 204.3395280138 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= 2.83D-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= -0.000417 0.000000 -0.000042 Rot= 1.000000 0.000000 0.000137 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.572650237 A.U. after 9 cycles NFock= 9 Conv=0.46D-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=19573697. 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= 1.08D-01 1.69D-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= 1.36D-02 4.51D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.79D-05 2.54D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-07 7.65D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.56D-11 2.16D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.45D-14 2.89D-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 0.000713227 0.000004915 0.000113710 2 6 0.000539475 0.000004570 -0.000009489 3 6 0.000539474 -0.000004569 -0.000009489 4 6 0.000713230 -0.000004914 0.000113711 5 1 0.000073885 -0.000001637 0.000027105 6 1 0.000073885 0.000001637 0.000027106 7 6 -0.001202669 0.000098160 -0.000099925 8 1 -0.000131593 -0.000047123 -0.000152164 9 1 -0.000074232 -0.000048247 0.000138916 10 6 -0.001202663 -0.000098162 -0.000099924 11 1 -0.000131592 0.000047123 -0.000152163 12 1 -0.000074232 0.000048247 0.000138917 13 1 0.000049990 -0.000000165 0.000002854 14 1 0.000049989 0.000000165 0.000002854 15 1 0.000031912 -0.000003844 -0.000021011 16 1 0.000031912 0.000003844 -0.000021010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202669 RMS 0.000313503 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 = 0.000000100 at pt 16 Maximum DWI gradient std dev = 0.052542762 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 = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 8.32088 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495664 0.734442 -0.254306 2 6 0 0.867788 1.545932 0.609083 3 6 0 0.867790 -1.545929 0.609085 4 6 0 1.495666 -0.734439 -0.254304 5 1 0 2.075073 1.193001 -1.055437 6 1 0 2.075076 -1.192999 -1.055435 7 6 0 -2.259686 0.665868 -0.368199 8 1 0 -2.729087 1.240737 0.427418 9 1 0 -1.788733 1.238721 -1.162212 10 6 0 -2.259683 -0.665873 -0.368202 11 1 0 -2.729080 -1.240749 0.427412 12 1 0 -1.788727 -1.238720 -1.162218 13 1 0 0.935983 -2.625806 0.514811 14 1 0 0.935978 2.625808 0.514807 15 1 0 0.271199 -1.169840 1.435228 16 1 0 0.271198 1.169843 1.435228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340964 0.000000 3 C 2.517888 3.091861 0.000000 4 C 1.468881 2.517888 1.340964 0.000000 5 H 1.089864 2.086319 3.424895 2.166230 0.000000 6 H 2.166230 3.424895 2.086319 1.089864 2.386000 7 C 3.757703 3.392741 3.953257 4.009551 4.420441 8 H 4.309246 3.614367 4.553684 4.713237 5.028030 9 H 3.444685 3.207642 4.236613 3.937630 3.865551 10 C 4.009549 3.953257 3.392739 3.757701 4.766320 11 H 4.713235 4.553686 3.614363 4.309242 5.585863 12 H 3.937626 4.236610 3.207644 3.444683 4.566576 13 H 3.492284 4.173360 1.086127 2.117085 4.283280 14 H 2.117085 1.086127 4.173360 3.492284 2.411667 15 H 2.824912 2.900664 1.086221 2.131528 3.878195 16 H 2.131528 1.086221 2.900664 2.824912 3.075372 6 7 8 9 10 6 H 0.000000 7 C 4.766324 0.000000 8 H 5.585866 1.088034 0.000000 9 H 4.566583 1.086469 1.846941 0.000000 10 C 4.420440 1.331740 2.118611 2.116536 0.000000 11 H 5.028025 2.118611 2.481486 3.091751 1.088034 12 H 3.865548 2.116536 3.091751 2.477441 1.086469 13 H 2.411667 4.671951 5.328276 5.017076 3.851407 14 H 4.283280 3.851407 3.919025 3.487184 4.671950 15 H 3.075372 3.609370 3.978477 4.097705 3.148287 16 H 3.878195 3.148288 3.165820 3.315834 3.609373 11 12 13 14 15 11 H 0.000000 12 H 1.846941 0.000000 13 H 3.919020 3.487188 0.000000 14 H 5.328279 5.017072 5.251614 0.000000 15 H 3.165817 3.315836 1.846332 3.961825 0.000000 16 H 3.978482 4.097705 3.961825 1.846332 2.339683 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): 3.9518565 2.0207353 1.5061523 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 203.8339362625 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= 2.84D-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= -0.000427 0.000000 -0.000042 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.572838781 A.U. after 9 cycles NFock= 9 Conv=0.50D-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=19573697. 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= 1.08D-01 1.69D-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= 1.36D-02 4.52D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.83D-05 2.55D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-07 7.74D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.57D-11 2.20D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.45D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000653140 0.000005936 0.000104968 2 6 0.000466516 0.000001445 -0.000028807 3 6 0.000466515 -0.000001444 -0.000028807 4 6 0.000653144 -0.000005935 0.000104970 5 1 0.000067905 -0.000002044 0.000027946 6 1 0.000067906 0.000002044 0.000027948 7 6 -0.001074142 0.000128130 -0.000072569 8 1 -0.000102484 -0.000061569 -0.000181216 9 1 -0.000081226 -0.000062438 0.000172687 10 6 -0.001074137 -0.000128132 -0.000072568 11 1 -0.000102484 0.000061568 -0.000181214 12 1 -0.000081226 0.000062437 0.000172689 13 1 0.000043247 -0.000000092 0.000001093 14 1 0.000043246 0.000000092 0.000001093 15 1 0.000027041 -0.000003849 -0.000024107 16 1 0.000027041 0.000003849 -0.000024106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074142 RMS 0.000283403 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 = 0.000000126 at pt 13 Maximum DWI gradient std dev = 0.075947385 at pt 143 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 = 0.28691 NET REACTION COORDINATE UP TO THIS POINT = 8.60779 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508873 0.734561 -0.252163 2 6 0 0.877085 1.546047 0.608295 3 6 0 0.877087 -1.546044 0.608297 4 6 0 1.508875 -0.734559 -0.252162 5 1 0 2.092786 1.193030 -1.050068 6 1 0 2.092790 -1.193027 -1.050066 7 6 0 -2.281297 0.665869 -0.369437 8 1 0 -2.772261 1.240611 0.413263 9 1 0 -1.788590 1.238612 -1.150332 10 6 0 -2.281293 -0.665874 -0.369441 11 1 0 -2.772255 -1.240623 0.413257 12 1 0 -1.788583 -1.238610 -1.150339 13 1 0 0.946334 -2.625908 0.514705 14 1 0 0.946329 2.625911 0.514701 15 1 0 0.275496 -1.169968 1.430863 16 1 0 0.275495 1.169971 1.430862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340915 0.000000 3 C 2.518076 3.092091 0.000000 4 C 1.469120 2.518076 1.340915 0.000000 5 H 1.089863 2.086318 3.425000 2.166380 0.000000 6 H 2.166380 3.425000 2.086318 1.089863 2.386057 7 C 3.792606 3.421410 3.977928 4.042320 4.457999 8 H 4.361994 3.667295 4.595784 4.761535 5.080580 9 H 3.454568 3.208287 4.237088 3.946313 3.882938 10 C 4.042318 3.977928 3.421408 3.792604 4.801182 11 H 4.761533 4.595786 3.667291 4.361990 5.633170 12 H 3.946308 4.237085 3.208288 3.454565 4.581261 13 H 3.492462 4.173579 1.086122 2.117012 4.283358 14 H 2.117012 1.086122 4.173579 3.492462 2.411642 15 H 2.825071 2.900907 1.086259 2.131520 3.878314 16 H 2.131520 1.086259 2.900907 2.825071 3.075401 6 7 8 9 10 6 H 0.000000 7 C 4.801186 0.000000 8 H 5.633174 1.088115 0.000000 9 H 4.581269 1.086550 1.847280 0.000000 10 C 4.457997 1.331744 2.118575 2.116510 0.000000 11 H 5.080575 2.118575 2.481234 3.091765 1.088115 12 H 3.882936 2.116510 3.091765 2.477222 1.086550 13 H 2.411642 4.694156 5.365465 5.018632 3.878275 14 H 4.283358 3.878276 3.969541 3.489514 4.694156 15 H 3.075401 3.626095 4.016868 4.089532 3.167392 16 H 3.878314 3.167394 3.213926 3.305711 3.626098 11 12 13 14 15 11 H 0.000000 12 H 1.847280 0.000000 13 H 3.969535 3.489518 0.000000 14 H 5.365467 5.018628 5.251819 0.000000 15 H 3.213923 3.305712 1.846383 3.962079 0.000000 16 H 4.016873 4.089533 3.962079 1.846383 2.339940 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): 3.9571044 1.9872606 1.4866173 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 203.3495097372 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= 2.84D-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= -0.000433 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000159 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.573010304 A.U. after 9 cycles NFock= 9 Conv=0.54D-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=19573697. 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 1.70D-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= 1.36D-02 4.54D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.88D-05 2.56D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-07 7.83D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.59D-11 2.23D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.45D-14 2.85D-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 0.000599621 0.000007163 0.000096424 2 6 0.000405771 -0.000001766 -0.000044047 3 6 0.000405770 0.000001767 -0.000044047 4 6 0.000599625 -0.000007162 0.000096427 5 1 0.000062167 -0.000002424 0.000028600 6 1 0.000062168 0.000002425 0.000028602 7 6 -0.000964240 0.000165551 -0.000050343 8 1 -0.000068322 -0.000079369 -0.000216707 9 1 -0.000095749 -0.000080724 0.000212897 10 6 -0.000964235 -0.000165553 -0.000050343 11 1 -0.000068322 0.000079369 -0.000216705 12 1 -0.000095749 0.000080724 0.000212899 13 1 0.000037587 0.000000035 -0.000000225 14 1 0.000037587 -0.000000035 -0.000000225 15 1 0.000023160 -0.000003780 -0.000026604 16 1 0.000023160 0.000003779 -0.000026602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964240 RMS 0.000259927 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 = 0.000000206 at pt 11 Maximum DWI gradient std dev = 0.107901629 at pt 142 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 = 0.28690 NET REACTION COORDINATE UP TO THIS POINT = 8.89470 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522113 0.734675 -0.250033 2 6 0 0.885926 1.546131 0.607141 3 6 0 0.885928 -1.546128 0.607143 4 6 0 1.522115 -0.734673 -0.250031 5 1 0 2.110867 1.193071 -1.044412 6 1 0 2.110871 -1.193068 -1.044408 7 6 0 -2.302480 0.665874 -0.370303 8 1 0 -2.817297 1.240479 0.397153 9 1 0 -1.785717 1.238491 -1.135715 10 6 0 -2.302476 -0.665880 -0.370307 11 1 0 -2.817290 -1.240491 0.397146 12 1 0 -1.785711 -1.238489 -1.135722 13 1 0 0.956191 -2.625984 0.514263 14 1 0 0.956185 2.625987 0.514259 15 1 0 0.279022 -1.170035 1.425834 16 1 0 0.279022 1.170038 1.425833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340873 0.000000 3 C 2.518242 3.092259 0.000000 4 C 1.469348 2.518242 1.340873 0.000000 5 H 1.089860 2.086326 3.425101 2.166533 0.000000 6 H 2.166533 3.425101 2.086326 1.089860 2.386139 7 C 3.827102 3.449084 4.001787 4.074742 4.495552 8 H 4.416466 3.721744 4.639305 4.811504 5.134896 9 H 3.461215 3.204663 4.234306 3.952160 3.897918 10 C 4.074740 4.001787 3.449082 3.827100 4.836084 11 H 4.811502 4.639307 3.721739 4.416461 5.682169 12 H 3.952154 4.234303 3.204664 3.461212 4.593924 13 H 3.492628 4.173740 1.086119 2.116950 4.283448 14 H 2.116950 1.086119 4.173740 3.492628 2.411637 15 H 2.825195 2.901059 1.086295 2.131512 3.878406 16 H 2.131512 1.086295 2.901059 2.825195 3.075434 6 7 8 9 10 6 H 0.000000 7 C 4.836088 0.000000 8 H 5.682173 1.088208 0.000000 9 H 4.593933 1.086641 1.847659 0.000000 10 C 4.495550 1.331754 2.118546 2.116487 0.000000 11 H 5.134891 2.118546 2.480970 3.091789 1.088208 12 H 3.897916 2.116487 3.091789 2.476980 1.086641 13 H 2.411637 4.715689 5.403931 5.017435 3.904278 14 H 4.283448 3.904278 4.021507 3.487921 4.715688 15 H 3.075434 3.641541 4.056594 4.077460 3.185032 16 H 3.878406 3.185034 3.263485 3.290800 3.641544 11 12 13 14 15 11 H 0.000000 12 H 1.847659 0.000000 13 H 4.021501 3.487924 0.000000 14 H 5.403933 5.017430 5.251971 0.000000 15 H 3.263482 3.290801 1.846431 3.962235 0.000000 16 H 4.056599 4.077461 3.962235 1.846431 2.340073 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): 3.9632977 1.9552926 1.4677141 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 202.8878171079 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= 2.85D-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= -0.000434 0.000000 -0.000036 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.573167812 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0104 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=19573697. 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 1.70D-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= 1.36D-02 4.57D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.93D-05 2.57D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-07 7.91D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.61D-11 2.26D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.45D-14 2.85D-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 0.000552518 0.000008471 0.000088836 2 6 0.000355506 -0.000004959 -0.000055849 3 6 0.000355504 0.000004961 -0.000055850 4 6 0.000552524 -0.000008470 0.000088840 5 1 0.000056883 -0.000002774 0.000029174 6 1 0.000056884 0.000002775 0.000029176 7 6 -0.000870208 0.000210173 -0.000033133 8 1 -0.000028816 -0.000100389 -0.000258183 9 1 -0.000118881 -0.000103039 0.000259020 10 6 -0.000870203 -0.000210175 -0.000033134 11 1 -0.000028817 0.000100389 -0.000258182 12 1 -0.000118882 0.000103038 0.000259022 13 1 0.000032860 0.000000193 -0.000001189 14 1 0.000032859 -0.000000193 -0.000001189 15 1 0.000020134 -0.000003759 -0.000028681 16 1 0.000020135 0.000003758 -0.000028678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870208 RMS 0.000243338 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 = 0.000000281 at pt 13 Maximum DWI gradient std dev = 0.149141271 at pt 187 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 = 0.28690 NET REACTION COORDINATE UP TO THIS POINT = 9.18160 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535291 0.734785 -0.247930 2 6 0 0.894300 1.546181 0.605659 3 6 0 0.894302 -1.546178 0.605661 4 6 0 1.535293 -0.734782 -0.247928 5 1 0 2.129157 1.193128 -1.038518 6 1 0 2.129161 -1.193125 -1.038515 7 6 0 -2.323140 0.665883 -0.370823 8 1 0 -2.864143 1.240350 0.378668 9 1 0 -1.779924 1.238334 -1.117976 10 6 0 -2.323136 -0.665888 -0.370827 11 1 0 -2.864137 -1.240362 0.378662 12 1 0 -1.779918 -1.238333 -1.117982 13 1 0 0.965543 -2.626032 0.513531 14 1 0 0.965538 2.626034 0.513526 15 1 0 0.281824 -1.170033 1.420213 16 1 0 0.281824 1.170035 1.420213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340838 0.000000 3 C 2.518387 3.092359 0.000000 4 C 1.469567 2.518387 1.340838 0.000000 5 H 1.089855 2.086345 3.425199 2.166690 0.000000 6 H 2.166690 3.425199 2.086345 1.089855 2.386254 7 C 3.861002 3.475681 4.024757 4.106637 4.532852 8 H 4.472498 3.777691 4.684248 4.863004 5.190732 9 H 3.464274 3.196429 4.227992 3.954850 3.910150 10 C 4.106635 4.024757 3.475679 3.861000 4.870797 11 H 4.863002 4.684250 3.777687 4.472494 5.732648 12 H 3.954844 4.227989 3.196430 3.464271 4.604257 13 H 3.492781 4.173837 1.086116 2.116898 4.283554 14 H 2.116898 1.086116 4.173837 3.492781 2.411653 15 H 2.825280 2.901110 1.086328 2.131507 3.878469 16 H 2.131507 1.086328 2.901110 2.825280 3.075472 6 7 8 9 10 6 H 0.000000 7 C 4.870802 0.000000 8 H 5.732652 1.088318 0.000000 9 H 4.604266 1.086748 1.848101 0.000000 10 C 4.532851 1.331771 2.118532 2.116453 0.000000 11 H 5.190727 2.118532 2.480712 3.091824 1.088318 12 H 3.910148 2.116453 3.091824 2.476667 1.086748 13 H 2.411653 4.736477 5.443675 5.013255 3.929333 14 H 4.283554 3.929334 4.074894 3.482107 4.736476 15 H 3.075472 3.655712 4.097788 4.061211 3.201218 16 H 3.878469 3.201221 3.314645 3.270760 3.655716 11 12 13 14 15 11 H 0.000000 12 H 1.848101 0.000000 13 H 4.074889 3.482111 0.000000 14 H 5.443677 5.013250 5.252066 0.000000 15 H 3.314640 3.270760 1.846477 3.962281 0.000000 16 H 4.097794 4.061213 3.962281 1.846477 2.340068 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): 3.9704546 1.9248939 1.4495031 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 202.4507595697 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= 2.85D-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= -0.000430 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.573314149 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0104 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=19573697. 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 1.71D-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= 1.36D-02 4.65D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.97D-05 2.58D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-07 7.99D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D-11 2.29D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.46D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000510850 0.000009746 0.000082581 2 6 0.000314092 -0.000007821 -0.000064529 3 6 0.000314089 0.000007823 -0.000064531 4 6 0.000510857 -0.000009746 0.000082586 5 1 0.000052102 -0.000003091 0.000029669 6 1 0.000052103 0.000003092 0.000029672 7 6 -0.000788808 0.000264138 -0.000020217 8 1 0.000017983 -0.000125903 -0.000308279 9 1 -0.000153163 -0.000130318 0.000313105 10 6 -0.000788803 -0.000264140 -0.000020219 11 1 0.000017982 0.000125904 -0.000308277 12 1 -0.000153164 0.000130317 0.000313107 13 1 0.000028954 0.000000346 -0.000001860 14 1 0.000028953 -0.000000346 -0.000001861 15 1 0.000017985 -0.000003934 -0.000030475 16 1 0.000017986 0.000003934 -0.000030471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788808 RMS 0.000234393 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 = 0.000000427 at pt 15 Maximum DWI gradient std dev = 0.201033031 at pt 184 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 = 0.28689 NET REACTION COORDINATE UP TO THIS POINT = 9.46848 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548265 0.734891 -0.245865 2 6 0 0.902192 1.546204 0.603916 3 6 0 0.902194 -1.546201 0.603918 4 6 0 1.548267 -0.734888 -0.245863 5 1 0 2.147417 1.193198 -1.032466 6 1 0 2.147423 -1.193195 -1.032462 7 6 0 -2.343133 0.665894 -0.371053 8 1 0 -2.912840 1.240230 0.357168 9 1 0 -1.770886 1.238124 -1.096588 10 6 0 -2.343129 -0.665900 -0.371056 11 1 0 -2.912833 -1.240243 0.357162 12 1 0 -1.770879 -1.238122 -1.096594 13 1 0 0.974382 -2.626056 0.512569 14 1 0 0.974376 2.626059 0.512564 15 1 0 0.283981 -1.169979 1.414133 16 1 0 0.283982 1.169981 1.414134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340809 0.000000 3 C 2.518516 3.092405 0.000000 4 C 1.469779 2.518516 1.340809 0.000000 5 H 1.089849 2.086372 3.425295 2.166851 0.000000 6 H 2.166851 3.425295 2.086372 1.089849 2.386393 7 C 3.894022 3.501092 4.046737 4.137736 4.569525 8 H 4.529953 3.835228 4.730706 4.915915 5.247809 9 H 3.463197 3.183076 4.217765 3.953895 3.919085 10 C 4.137733 4.046737 3.501090 3.894021 4.904968 11 H 4.915912 4.730707 3.835223 4.529949 5.784361 12 H 3.953889 4.217762 3.183077 3.463195 4.611775 13 H 3.492926 4.173884 1.086113 2.116856 4.283672 14 H 2.116856 1.086113 4.173884 3.492926 2.411687 15 H 2.825338 2.901083 1.086360 2.131504 3.878511 16 H 2.131504 1.086360 2.901083 2.825338 3.075513 6 7 8 9 10 6 H 0.000000 7 C 4.904973 0.000000 8 H 5.784366 1.088455 0.000000 9 H 4.611785 1.086883 1.848640 0.000000 10 C 4.569524 1.331794 2.118540 2.116403 0.000000 11 H 5.247805 2.118540 2.480473 3.091881 1.088455 12 H 3.919084 2.116403 3.091881 2.476246 1.086883 13 H 2.411687 4.756430 5.484780 5.005773 3.953339 14 H 4.283672 3.953339 4.129784 3.471628 4.756429 15 H 3.075513 3.668657 4.140767 4.040440 3.216007 16 H 3.878511 3.216011 3.367757 3.245127 3.668662 11 12 13 14 15 11 H 0.000000 12 H 1.848640 0.000000 13 H 4.129779 3.471631 0.000000 14 H 5.484782 5.005768 5.252115 0.000000 15 H 3.367751 3.245126 1.846519 3.962243 0.000000 16 H 4.140773 4.040442 3.962243 1.846519 2.339960 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): 3.9785504 1.8961790 1.4320713 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 202.0409368361 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= 2.85D-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= -0.000421 0.000000 -0.000023 Rot= 1.000000 0.000000 0.000212 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.573452052 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0104 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=19573697. 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 1.71D-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= 1.36D-02 4.73D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-04 2.59D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-07 8.05D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.67D-11 2.31D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-14 2.88D-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 0.000473628 0.000010759 0.000077266 2 6 0.000280694 -0.000009739 -0.000070065 3 6 0.000280688 0.000009741 -0.000070067 4 6 0.000473638 -0.000010760 0.000077273 5 1 0.000047802 -0.000003327 0.000029819 6 1 0.000047803 0.000003328 0.000029823 7 6 -0.000718106 0.000332348 -0.000010509 8 1 0.000077951 -0.000158556 -0.000371508 9 1 -0.000204453 -0.000164948 0.000378866 10 6 -0.000718100 -0.000332349 -0.000010512 11 1 0.000077950 0.000158558 -0.000371506 12 1 -0.000204455 0.000164947 0.000378868 13 1 0.000025820 0.000000456 -0.000002271 14 1 0.000025820 -0.000000456 -0.000002273 15 1 0.000016660 -0.000004410 -0.000031605 16 1 0.000016660 0.000004409 -0.000031599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718106 RMS 0.000235175 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 = 0.000000621 at pt 15 Maximum DWI gradient std dev = 0.265556043 at pt 180 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 = 0.28687 NET REACTION COORDINATE UP TO THIS POINT = 9.75535 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560903 0.734994 -0.243844 2 6 0 0.909641 1.546222 0.602011 3 6 0 0.909644 -1.546219 0.602013 4 6 0 1.560905 -0.734991 -0.243842 5 1 0 2.165376 1.193270 -1.026368 6 1 0 2.165383 -1.193268 -1.026363 7 6 0 -2.362371 0.665907 -0.371080 8 1 0 -2.963034 1.240135 0.332152 9 1 0 -1.758838 1.237844 -1.071284 10 6 0 -2.362367 -0.665912 -0.371084 11 1 0 -2.963027 -1.240147 0.332146 12 1 0 -1.758831 -1.237843 -1.071291 13 1 0 0.982755 -2.626075 0.511450 14 1 0 0.982748 2.626078 0.511444 15 1 0 0.285677 -1.169923 1.407810 16 1 0 0.285680 1.169926 1.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340784 0.000000 3 C 2.518640 3.092441 0.000000 4 C 1.469986 2.518640 1.340784 0.000000 5 H 1.089839 2.086400 3.425389 2.167008 0.000000 6 H 2.167008 3.425389 2.086400 1.089839 2.386538 7 C 3.925944 3.525326 4.067737 4.167829 4.605215 8 H 4.588349 3.894115 4.778517 4.969801 5.305503 9 H 3.458062 3.164774 4.203775 3.949359 3.924724 10 C 4.167826 4.067737 3.525324 3.925943 4.938260 11 H 4.969798 4.778519 3.894109 4.588345 5.836746 12 H 3.949352 4.203772 3.164774 3.458060 4.616463 13 H 3.493066 4.173920 1.086111 2.116819 4.283793 14 H 2.116819 1.086111 4.173920 3.493066 2.411724 15 H 2.825398 2.901050 1.086390 2.131509 3.878554 16 H 2.131509 1.086390 2.901050 2.825398 3.075555 6 7 8 9 10 6 H 0.000000 7 C 4.938266 0.000000 8 H 5.836752 1.088609 0.000000 9 H 4.616474 1.087037 1.849251 0.000000 10 C 4.605216 1.331819 2.118574 2.116322 0.000000 11 H 5.305500 2.118574 2.480282 3.091946 1.088609 12 H 3.924724 2.116322 3.091946 2.475687 1.087037 13 H 2.411724 4.775549 5.527113 4.995123 3.976298 14 H 4.283793 3.976298 4.185951 3.456663 4.775547 15 H 3.075555 3.680609 4.185636 4.015383 3.229648 16 H 3.878554 3.229654 3.422881 3.214122 3.680614 11 12 13 14 15 11 H 0.000000 12 H 1.849250 0.000000 13 H 4.185946 3.456667 0.000000 14 H 5.527114 4.995117 5.252154 0.000000 15 H 3.422874 3.214120 1.846553 3.962198 0.000000 16 H 4.185643 4.015386 3.962198 1.846553 2.339850 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): 3.9874369 1.8691639 1.4154552 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 201.6589810539 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= 2.85D-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= -0.000409 0.000000 -0.000017 Rot= 1.000000 0.000000 0.000249 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.573583621 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0104 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=19573697. 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 1.72D-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= 1.37D-02 4.80D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-04 2.60D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-07 8.12D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.72D-11 2.32D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.48D-14 2.94D-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 0.000439961 0.000011134 0.000072084 2 6 0.000255289 -0.000010041 -0.000072176 3 6 0.000255281 0.000010044 -0.000072180 4 6 0.000439973 -0.000011136 0.000072094 5 1 0.000043899 -0.000003412 0.000029190 6 1 0.000043901 0.000003414 0.000029197 7 6 -0.000657336 0.000408743 -0.000002902 8 1 0.000152249 -0.000195544 -0.000438577 9 1 -0.000273490 -0.000203632 0.000446044 10 6 -0.000657332 -0.000408744 -0.000002906 11 1 0.000152248 0.000195547 -0.000438576 12 1 -0.000273491 0.000203629 0.000446045 13 1 0.000023418 0.000000483 -0.000002465 14 1 0.000023417 -0.000000482 -0.000002467 15 1 0.000016007 -0.000005089 -0.000031207 16 1 0.000016007 0.000005087 -0.000031199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657336 RMS 0.000245130 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 = 0.000000876 at pt 17 Maximum DWI gradient std dev = 0.337659486 at pt 176 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 = 0.28688 NET REACTION COORDINATE UP TO THIS POINT = 10.04223 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573250 0.735094 -0.241853 2 6 0 0.916849 1.546262 0.600045 3 6 0 0.916851 -1.546259 0.600046 4 6 0 1.573253 -0.735091 -0.241850 5 1 0 2.182946 1.193332 -1.020320 6 1 0 2.182954 -1.193329 -1.020314 7 6 0 -2.381090 0.665917 -0.371010 8 1 0 -3.013426 1.240084 0.304110 9 1 0 -1.745666 1.237503 -1.042884 10 6 0 -2.381086 -0.665922 -0.371014 11 1 0 -3.013420 -1.240096 0.304104 12 1 0 -1.745659 -1.237501 -1.042890 13 1 0 0.990867 -2.626115 0.510233 14 1 0 0.990860 2.626117 0.510227 15 1 0 0.287263 -1.169936 1.401483 16 1 0 0.287267 1.169939 1.401486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340764 0.000000 3 C 2.518775 3.092520 0.000000 4 C 1.470185 2.518775 1.340764 0.000000 5 H 1.089827 2.086419 3.425484 2.167154 0.000000 6 H 2.167154 3.425484 2.086419 1.089827 2.386661 7 C 3.957054 3.548853 4.088164 4.197182 4.640064 8 H 4.646579 3.953275 4.826838 5.023646 5.362703 9 H 3.450981 3.143809 4.187785 3.943096 3.928925 10 C 4.197178 4.088164 3.548850 3.957053 4.970796 11 H 5.023643 4.826840 3.953270 4.646575 5.888793 12 H 3.943089 4.187782 3.143809 3.450980 4.619891 13 H 3.493211 4.173999 1.086109 2.116784 4.283902 14 H 2.116784 1.086109 4.173999 3.493211 2.411746 15 H 2.825501 2.901105 1.086416 2.131526 3.878631 16 H 2.131526 1.086416 2.901105 2.825501 3.075596 6 7 8 9 10 6 H 0.000000 7 C 4.970803 0.000000 8 H 5.888800 1.088717 0.000000 9 H 4.619904 1.087147 1.849761 0.000000 10 C 4.640066 1.331838 2.118609 2.116174 0.000000 11 H 5.362701 2.118609 2.480180 3.091937 1.088717 12 H 3.928926 2.116175 3.091937 2.475004 1.087147 13 H 2.411746 4.794179 5.569950 4.982803 3.998627 14 H 4.283902 3.998626 4.242391 3.439328 4.794176 15 H 3.075596 3.692180 4.231663 3.987918 3.242817 16 H 3.878631 3.242825 3.479042 3.179989 3.692188 11 12 13 14 15 11 H 0.000000 12 H 1.849761 0.000000 13 H 4.242387 3.439333 0.000000 14 H 5.569951 4.982796 5.252232 0.000000 15 H 3.479033 3.179984 1.846575 3.962248 0.000000 16 H 4.231672 3.987923 3.962248 1.846575 2.339875 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): 3.9967672 1.8434163 1.3994496 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 201.2972341735 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= 2.86D-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= -0.000402 0.000000 -0.000018 Rot= 1.000000 0.000000 0.000272 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.573709157 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0104 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=19573697. 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 1.72D-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= 1.37D-02 4.87D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-04 2.61D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-07 8.18D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.77D-11 2.34D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.50D-14 3.00D-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 0.000408408 0.000010581 0.000066412 2 6 0.000237508 -0.000008815 -0.000070425 3 6 0.000237496 0.000008819 -0.000070429 4 6 0.000408425 -0.000010584 0.000066427 5 1 0.000040125 -0.000003334 0.000027547 6 1 0.000040126 0.000003336 0.000027556 7 6 -0.000608336 0.000459875 0.000003053 8 1 0.000219040 -0.000221104 -0.000473994 9 1 -0.000334217 -0.000228011 0.000479103 10 6 -0.000608336 -0.000459876 0.000003050 11 1 0.000219039 0.000221109 -0.000473994 12 1 -0.000334218 0.000228006 0.000479103 13 1 0.000021658 0.000000420 -0.000002509 14 1 0.000021657 -0.000000419 -0.000002512 15 1 0.000015813 -0.000005273 -0.000029200 16 1 0.000015813 0.000005270 -0.000029189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608336 RMS 0.000252743 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 = 0.000001010 at pt 17 Maximum DWI gradient std dev = 0.400355820 at pt 130 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572926 0.735093 -0.241963 2 6 0 0.916730 1.546267 0.600069 3 6 0 0.916732 -1.546264 0.600071 4 6 0 1.572929 -0.735090 -0.241961 5 1 0 2.182408 1.193330 -1.020569 6 1 0 2.182416 -1.193327 -1.020563 7 6 0 -2.380666 0.665916 -0.370928 8 1 0 -3.013992 1.240088 0.301942 9 1 0 -1.744307 1.237463 -1.040605 10 6 0 -2.380662 -0.665921 -0.370932 11 1 0 -3.013985 -1.240100 0.301936 12 1 0 -1.744300 -1.237461 -1.040611 13 1 0 0.990718 -2.626119 0.510233 14 1 0 0.990711 2.626122 0.510228 15 1 0 0.287378 -1.169958 1.401668 16 1 0 0.287382 1.169961 1.401671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340751 0.000000 3 C 2.518770 3.092530 0.000000 4 C 1.470183 2.518770 1.340751 0.000000 5 H 1.089806 2.086378 3.425461 2.167141 0.000000 6 H 2.167141 3.425461 2.086378 1.089806 2.386657 7 C 3.956299 3.548334 4.087714 4.196470 4.639163 8 H 4.646576 3.953884 4.827342 5.023644 5.362256 9 H 3.448803 3.141383 4.185938 3.941174 3.927014 10 C 4.196467 4.087715 3.548331 3.956299 4.969955 11 H 5.023641 4.827343 3.953879 4.646573 5.888387 12 H 3.941167 4.185935 3.141383 3.448801 4.618244 13 H 3.493209 4.174008 1.086109 2.116779 4.283885 14 H 2.116779 1.086109 4.174008 3.493209 2.411716 15 H 2.825487 2.901124 1.086393 2.131494 3.878595 16 H 2.131494 1.086393 2.901124 2.825487 3.075535 6 7 8 9 10 6 H 0.000000 7 C 4.969962 0.000000 8 H 5.888394 1.087902 0.000000 9 H 4.618257 1.086317 1.847847 0.000000 10 C 4.639165 1.331837 2.118192 2.115722 0.000000 11 H 5.362254 2.118192 2.480187 3.090763 1.087902 12 H 3.927015 2.115722 3.090763 2.474924 1.086317 13 H 2.411716 4.793763 5.570336 4.981237 3.998128 14 H 4.283885 3.998128 4.242891 3.437118 4.793761 15 H 3.075535 3.692017 4.232819 3.985989 3.242622 16 H 3.878595 3.242630 3.480430 3.177582 3.692024 11 12 13 14 15 11 H 0.000000 12 H 1.847847 0.000000 13 H 4.242886 3.437123 0.000000 14 H 5.570337 4.981231 5.252241 0.000000 15 H 3.480421 3.177577 1.846551 3.962268 0.000000 16 H 4.232828 3.985995 3.962268 1.846551 2.339918 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): 3.9970259 1.8440601 1.3997868 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 201.3201332643 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= 2.86D-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= 0.000009 0.000000 0.000003 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.573711286 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0104 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 Calling FoFJK, ICntrl= 2127 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 0.000409009 0.000003289 0.000064378 2 6 0.000241537 0.000002142 -0.000066443 3 6 0.000241527 -0.000002141 -0.000066450 4 6 0.000409025 -0.000003290 0.000064392 5 1 0.000048565 0.000000131 0.000016564 6 1 0.000048570 -0.000000131 0.000016569 7 6 -0.000622998 0.000000406 0.000005794 8 1 -0.000141274 -0.000000413 -0.000085362 9 1 0.000037438 -0.000000924 0.000086061 10 6 -0.000622999 -0.000000406 0.000005792 11 1 -0.000141275 0.000000412 -0.000085362 12 1 0.000037438 0.000000924 0.000086060 13 1 0.000022747 -0.000000096 -0.000003575 14 1 0.000022745 0.000000096 -0.000003576 15 1 0.000004970 -0.000000192 -0.000017424 16 1 0.000004975 0.000000192 -0.000017419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622999 RMS 0.000166072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000168 Magnitude of corrector gradient = 0.0011523283 Magnitude of analytic gradient = 0.0011505785 Magnitude of difference = 0.0000056638 Angle between gradients (degrees)= 0.2680 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000968 at pt 85 Maximum DWI gradient std dev = 0.670646791 at pt 107 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 = 0.28691 NET REACTION COORDINATE UP TO THIS POINT = 10.32914 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585468 0.735190 -0.239920 2 6 0 0.924110 1.546333 0.598084 3 6 0 0.924112 -1.546331 0.598086 4 6 0 1.585471 -0.735187 -0.239917 5 1 0 2.200158 1.193377 -1.014460 6 1 0 2.200168 -1.193374 -1.014452 7 6 0 -2.399729 0.665922 -0.370878 8 1 0 -3.062671 1.240070 0.274240 9 1 0 -1.733635 1.237149 -1.012696 10 6 0 -2.399726 -0.665927 -0.370882 11 1 0 -3.062664 -1.240082 0.274234 12 1 0 -1.733628 -1.237147 -1.012702 13 1 0 0.999000 -2.626181 0.508961 14 1 0 0.998992 2.626184 0.508955 15 1 0 0.289176 -1.170033 1.395340 16 1 0 0.289183 1.170036 1.395345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340746 0.000000 3 C 2.518924 3.092664 0.000000 4 C 1.470376 2.518924 1.340746 0.000000 5 H 1.089813 2.086426 3.425580 2.167283 0.000000 6 H 2.167283 3.425580 2.086426 1.089813 2.386752 7 C 3.987950 3.572383 4.108634 4.226355 4.674545 8 H 4.703664 4.011620 4.874766 5.076536 5.418514 9 H 3.444646 3.123110 4.172049 3.937481 3.934036 10 C 4.226351 4.108635 3.572381 3.987950 5.003012 11 H 5.076533 4.874768 4.011615 4.703662 5.939676 12 H 3.937474 4.172047 3.123110 3.444645 4.624081 13 H 3.493363 4.174138 1.086107 2.116749 4.283996 14 H 2.116750 1.086107 4.174138 3.493363 2.411748 15 H 2.825654 2.901276 1.086443 2.131557 3.878749 16 H 2.131557 1.086443 2.901276 2.825654 3.075635 6 7 8 9 10 6 H 0.000000 7 C 5.003022 0.000000 8 H 5.939685 1.088722 0.000000 9 H 4.624095 1.087158 1.850014 0.000000 10 C 4.674549 1.331849 2.118609 2.115963 0.000000 11 H 5.418514 2.118609 2.480152 3.091793 1.088722 12 H 3.934040 2.115964 3.091793 2.474296 1.087158 13 H 2.411748 4.812839 5.612500 4.970720 4.020952 14 H 4.283996 4.020950 4.298082 3.422293 4.812836 15 H 3.075635 3.704115 4.277890 3.960420 3.256356 16 H 3.878749 3.256367 3.535068 3.145625 3.704126 11 12 13 14 15 11 H 0.000000 12 H 1.850014 0.000000 13 H 4.298079 3.422299 0.000000 14 H 5.612501 4.970713 5.252365 0.000000 15 H 3.535056 3.145618 1.846587 3.962421 0.000000 16 H 4.277901 3.960428 3.962421 1.846587 2.340069 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): 4.0061652 1.8182856 1.3837297 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 200.9436807785 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= 2.86D-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= -0.000410 0.000000 -0.000026 Rot= 1.000000 0.000000 0.000244 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.573827803 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0104 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=19573697. 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= 1.06D-01 1.73D-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= 1.37D-02 4.94D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-04 2.63D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-07 8.23D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.84D-11 2.35D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.52D-14 3.07D-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 0.000377588 0.000009246 0.000059788 2 6 0.000224618 -0.000007356 -0.000065350 3 6 0.000224601 0.000007361 -0.000065356 4 6 0.000377610 -0.000009251 0.000059808 5 1 0.000036334 -0.000003141 0.000025132 6 1 0.000036336 0.000003144 0.000025145 7 6 -0.000569952 0.000457653 0.000005967 8 1 0.000247420 -0.000221283 -0.000454672 9 1 -0.000352103 -0.000223903 0.000457967 10 6 -0.000569956 -0.000457653 0.000005964 11 1 0.000247420 0.000221289 -0.000454674 12 1 -0.000352103 0.000223897 0.000457966 13 1 0.000020352 0.000000351 -0.000002425 14 1 0.000020351 -0.000000350 -0.000002429 15 1 0.000015741 -0.000004666 -0.000026424 16 1 0.000015742 0.000004663 -0.000026409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569956 RMS 0.000244902 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 = 0.000000876 at pt 16 Maximum DWI gradient std dev = 0.415506817 at pt 173 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585091 0.735188 -0.240080 2 6 0 0.923978 1.546337 0.598094 3 6 0 0.923979 -1.546335 0.598096 4 6 0 1.585094 -0.735186 -0.240077 5 1 0 2.199530 1.193375 -1.014792 6 1 0 2.199540 -1.193373 -1.014783 7 6 0 -2.399242 0.665922 -0.370737 8 1 0 -3.063257 1.240060 0.271910 9 1 0 -1.732118 1.237123 -1.010117 10 6 0 -2.399239 -0.665927 -0.370741 11 1 0 -3.063251 -1.240073 0.271903 12 1 0 -1.732111 -1.237121 -1.010123 13 1 0 0.998831 -2.626185 0.508944 14 1 0 0.998824 2.626188 0.508938 15 1 0 0.289316 -1.170050 1.395544 16 1 0 0.289322 1.170053 1.395549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340734 0.000000 3 C 2.518919 3.092672 0.000000 4 C 1.470374 2.518919 1.340734 0.000000 5 H 1.089793 2.086388 3.425558 2.167271 0.000000 6 H 2.167271 3.425558 2.086388 1.089793 2.386748 7 C 3.987076 3.571772 4.108104 4.225531 4.673512 8 H 4.703634 4.012262 4.875290 5.076505 5.417998 9 H 3.442204 3.120385 4.169992 3.935335 3.931894 10 C 4.225527 4.108105 3.571770 3.987076 5.002047 11 H 5.076501 4.875292 4.012256 4.703631 5.939201 12 H 3.935327 4.169990 3.120384 3.442203 4.622243 13 H 3.493361 4.174146 1.086107 2.116746 4.283980 14 H 2.116746 1.086107 4.174146 3.493361 2.411721 15 H 2.825638 2.901290 1.086422 2.131527 3.878713 16 H 2.131527 1.086422 2.901290 2.825638 3.075578 6 7 8 9 10 6 H 0.000000 7 C 5.002056 0.000000 8 H 5.939210 1.087909 0.000000 9 H 4.622258 1.086339 1.848116 0.000000 10 C 4.673516 1.331849 2.118186 2.115526 0.000000 11 H 5.417999 2.118186 2.480133 3.090629 1.087909 12 H 3.931897 2.115526 3.090629 2.474244 1.086339 13 H 2.411721 4.812350 5.612896 4.968982 4.020365 14 H 4.283980 4.020364 4.298609 3.419806 4.812347 15 H 3.075578 3.703901 4.279127 3.958267 3.256106 16 H 3.878713 3.256117 3.536560 3.142921 3.703912 11 12 13 14 15 11 H 0.000000 12 H 1.848116 0.000000 13 H 4.298605 3.419812 0.000000 14 H 5.612896 4.968975 5.252373 0.000000 15 H 3.536548 3.142913 1.846565 3.962435 0.000000 16 H 4.279139 3.958275 3.962435 1.846565 2.340103 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): 4.0064342 1.8190127 1.3841173 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 200.9681634181 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= 2.86D-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= 0.000011 0.000000 0.000005 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.573829903 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0104 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 Calling FoFJK, ICntrl= 2127 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 0.000378193 0.000002950 0.000057797 2 6 0.000229054 0.000002574 -0.000060770 3 6 0.000229040 -0.000002573 -0.000060778 4 6 0.000378214 -0.000002951 0.000057817 5 1 0.000044321 0.000000091 0.000014837 6 1 0.000044329 -0.000000091 0.000014844 7 6 -0.000581241 0.000000931 0.000006091 8 1 -0.000129260 -0.000000495 -0.000085293 9 1 0.000031681 -0.000001299 0.000086377 10 6 -0.000581244 -0.000000931 0.000006087 11 1 -0.000129260 0.000000495 -0.000085293 12 1 0.000031681 0.000001299 0.000086376 13 1 0.000021430 -0.000000205 -0.000003373 14 1 0.000021427 0.000000205 -0.000003376 15 1 0.000005814 -0.000000355 -0.000015675 16 1 0.000005822 0.000000356 -0.000015669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581244 RMS 0.000154895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0010755085 Magnitude of analytic gradient = 0.0010731417 Magnitude of difference = 0.0000073920 Angle between gradients (degrees)= 0.3735 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001042 at pt 96 Maximum DWI gradient std dev = 0.706083263 at pt 142 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 = 0.28686 NET REACTION COORDINATE UP TO THIS POINT = 10.61600 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597478 0.735280 -0.238123 2 6 0 0.931513 1.546422 0.596200 3 6 0 0.931513 -1.546419 0.596202 4 6 0 1.597482 -0.735277 -0.238119 5 1 0 2.216782 1.193412 -1.008988 6 1 0 2.216796 -1.193409 -1.008977 7 6 0 -2.418312 0.665925 -0.370693 8 1 0 -3.110833 1.240051 0.242635 9 1 0 -1.722637 1.236826 -0.980715 10 6 0 -2.418308 -0.665931 -0.370697 11 1 0 -3.110827 -1.240063 0.242628 12 1 0 -1.722631 -1.236824 -0.980722 13 1 0 1.007217 -2.626263 0.507709 14 1 0 1.007208 2.626266 0.507702 15 1 0 0.291656 -1.170174 1.389572 16 1 0 0.291666 1.170177 1.389580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340730 0.000000 3 C 2.519079 3.092842 0.000000 4 C 1.470557 2.519079 1.340730 0.000000 5 H 1.089796 2.086424 3.425671 2.167398 0.000000 6 H 2.167398 3.425671 2.086424 1.089796 2.386821 7 C 4.018576 3.596037 4.129247 4.255296 4.708477 8 H 4.759634 4.069328 4.922397 5.128477 5.472862 9 H 3.438918 3.102744 4.156637 3.932408 3.939760 10 C 4.255291 4.129249 3.596034 4.018577 5.034742 11 H 5.128473 4.922400 4.069322 4.759632 5.989304 12 H 3.932400 4.156636 3.102744 3.438918 4.628803 13 H 3.493514 4.174310 1.086105 2.116719 4.284079 14 H 2.116719 1.086105 4.174310 3.493514 2.411740 15 H 2.825830 2.901508 1.086469 2.131594 3.878883 16 H 2.131594 1.086469 2.901508 2.825830 3.075669 6 7 8 9 10 6 H 0.000000 7 C 5.034755 0.000000 8 H 5.989315 1.088750 0.000000 9 H 4.628820 1.087206 1.850320 0.000000 10 C 4.708484 1.331856 2.118616 2.115789 0.000000 11 H 5.472865 2.118616 2.480114 3.091701 1.088750 12 H 3.939767 2.115789 3.091701 2.473650 1.087206 13 H 2.411740 4.831598 5.654819 4.958927 4.043355 14 H 4.284079 4.043352 4.353173 3.405581 4.831594 15 H 3.075669 3.716681 4.324533 3.933101 3.270583 16 H 3.878883 3.270598 3.591291 3.111295 3.716696 11 12 13 14 15 11 H 0.000000 12 H 1.850320 0.000000 13 H 4.353171 3.405589 0.000000 14 H 5.654819 4.958920 5.252528 0.000000 15 H 3.591275 3.111283 1.846592 3.962658 0.000000 16 H 4.324548 3.933113 3.962658 1.846592 2.340350 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): 4.0154750 1.7937224 1.3683006 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 200.5957948433 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= 2.86D-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= -0.000408 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000227 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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. DSYEVD-2 returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 15320257 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573938923 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0104 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=19573697. 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= 1.06D-01 1.73D-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= 1.37D-02 5.01D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-04 2.64D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-07 8.29D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.90D-11 2.37D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.55D-14 3.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000347686 0.000007178 0.000052337 2 6 0.000215052 -0.000005512 -0.000057841 3 6 0.000215028 0.000005520 -0.000057849 4 6 0.000347717 -0.000007186 0.000052365 5 1 0.000033047 -0.000002709 0.000021746 6 1 0.000033049 0.000002713 0.000021764 7 6 -0.000534175 0.000471413 0.000005172 8 1 0.000287387 -0.000228472 -0.000446137 9 1 -0.000383698 -0.000228290 0.000449347 10 6 -0.000534181 -0.000471414 0.000005167 11 1 0.000287388 0.000228480 -0.000446140 12 1 -0.000383697 0.000228282 0.000449344 13 1 0.000019313 0.000000308 -0.000002167 14 1 0.000019310 -0.000000307 -0.000002173 15 1 0.000015387 -0.000003834 -0.000022477 16 1 0.000015387 0.000003830 -0.000022457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534181 RMS 0.000243131 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 = 0.000000976 at pt 20 Maximum DWI gradient std dev = 0.455805313 at pt 171 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597056 0.735279 -0.238300 2 6 0 0.931353 1.546426 0.596212 3 6 0 0.931354 -1.546423 0.596214 4 6 0 1.597061 -0.735276 -0.238296 5 1 0 2.216092 1.193410 -1.009357 6 1 0 2.216106 -1.193407 -1.009346 7 6 0 -2.417758 0.665926 -0.370540 8 1 0 -3.111411 1.240030 0.240040 9 1 0 -1.720987 1.236813 -0.977821 10 6 0 -2.417754 -0.665931 -0.370543 11 1 0 -3.111405 -1.240042 0.240033 12 1 0 -1.720980 -1.236811 -0.977828 13 1 0 1.007019 -2.626266 0.507692 14 1 0 1.007010 2.626269 0.507684 15 1 0 0.291786 -1.170188 1.389799 16 1 0 0.291796 1.170191 1.389807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340720 0.000000 3 C 2.519074 3.092849 0.000000 4 C 1.470555 2.519074 1.340720 0.000000 5 H 1.089779 2.086391 3.425652 2.167387 0.000000 6 H 2.167387 3.425652 2.086391 1.089779 2.386817 7 C 4.017590 3.595335 4.128638 4.254365 4.707323 8 H 4.759543 4.069973 4.922919 5.128386 5.472244 9 H 3.436253 3.099734 4.154383 3.930072 3.937444 10 C 4.254360 4.128639 3.595332 4.017591 5.033663 11 H 5.128382 4.922922 4.069967 4.759541 5.988730 12 H 3.930064 4.154381 3.099733 3.436254 4.626825 13 H 3.493513 4.174316 1.086104 2.116717 4.284066 14 H 2.116717 1.086104 4.174317 3.493513 2.411717 15 H 2.825817 2.901520 1.086452 2.131569 3.878853 16 H 2.131569 1.086452 2.901520 2.825817 3.075621 6 7 8 9 10 6 H 0.000000 7 C 5.033675 0.000000 8 H 5.988741 1.087915 0.000000 9 H 4.626841 1.086367 1.848371 0.000000 10 C 4.707330 1.331857 2.118174 2.115350 0.000000 11 H 5.472247 2.118174 2.480073 3.090508 1.087915 12 H 3.937451 2.115350 3.090508 2.473624 1.086367 13 H 2.411717 4.831036 5.655205 4.957029 4.042682 14 H 4.284066 4.042679 4.353698 3.402834 4.831032 15 H 3.075621 3.716414 4.325835 3.930716 3.270274 16 H 3.878853 3.270289 3.592863 3.108279 3.716429 11 12 13 14 15 11 H 0.000000 12 H 1.848371 0.000000 13 H 4.353696 3.402842 0.000000 14 H 5.655205 4.957021 5.252535 0.000000 15 H 3.592847 3.108267 1.846573 3.962670 0.000000 16 H 4.325851 3.930728 3.962670 1.846573 2.340379 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): 4.0157592 1.7945270 1.3687345 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 200.6220947845 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= 2.86D-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= 0.000013 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.573941179 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0104 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 Calling FoFJK, ICntrl= 2127 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 0.000348043 0.000002623 0.000050586 2 6 0.000219982 0.000002757 -0.000052854 3 6 0.000219962 -0.000002755 -0.000052865 4 6 0.000348073 -0.000002625 0.000050614 5 1 0.000039944 0.000000061 0.000012879 6 1 0.000039954 -0.000000062 0.000012887 7 6 -0.000543934 0.000001471 0.000004941 8 1 -0.000118018 -0.000000818 -0.000085633 9 1 0.000026546 -0.000001423 0.000086535 10 6 -0.000543939 -0.000001470 0.000004934 11 1 -0.000118019 0.000000818 -0.000085633 12 1 0.000026545 0.000001423 0.000086534 13 1 0.000020366 -0.000000217 -0.000002957 14 1 0.000020363 0.000000217 -0.000002961 15 1 0.000007061 -0.000000418 -0.000013508 16 1 0.000007072 0.000000418 -0.000013499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543939 RMS 0.000144722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000308 Magnitude of corrector gradient = 0.0010056244 Magnitude of analytic gradient = 0.0010026659 Magnitude of difference = 0.0000094258 Angle between gradients (degrees)= 0.5107 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001090 at pt 104 Maximum DWI gradient std dev = 0.756390711 at pt 106 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 = 0.28682 NET REACTION COORDINATE UP TO THIS POINT = 10.90282 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609156 0.735365 -0.236495 2 6 0 0.939094 1.546521 0.594506 3 6 0 0.939094 -1.546518 0.594507 4 6 0 1.609161 -0.735362 -0.236490 5 1 0 2.232546 1.193439 -1.004068 6 1 0 2.232565 -1.193436 -1.004053 7 6 0 -2.436760 0.665928 -0.370540 8 1 0 -3.158036 1.240008 0.208832 9 1 0 -1.712369 1.236555 -0.946587 10 6 0 -2.436757 -0.665933 -0.370544 11 1 0 -3.158030 -1.240020 0.208824 12 1 0 -1.712363 -1.236553 -0.946594 13 1 0 1.015536 -2.626352 0.506583 14 1 0 1.015526 2.626355 0.506573 15 1 0 0.294888 -1.170342 1.384423 16 1 0 0.294904 1.170345 1.384435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340716 0.000000 3 C 2.519233 3.093038 0.000000 4 C 1.470727 2.519233 1.340716 0.000000 5 H 1.089778 2.086415 3.425758 2.167500 0.000000 6 H 2.167500 3.425758 2.086415 1.089778 2.386875 7 C 4.048731 3.619827 4.150014 4.283814 4.741523 8 H 4.814468 4.126641 4.969904 5.179437 5.525547 9 H 3.433358 3.082418 4.141342 3.927500 3.945569 10 C 4.283808 4.150017 3.619823 4.048734 5.065669 11 H 5.179432 4.969908 4.126635 4.814467 6.037478 12 H 3.927491 4.141342 3.082417 3.433360 4.633624 13 H 3.493664 4.174499 1.086101 2.116693 4.284154 14 H 2.116693 1.086101 4.174499 3.493664 2.411726 15 H 2.826020 2.901777 1.086497 2.131638 3.879029 16 H 2.131638 1.086497 2.901777 2.826020 3.075701 6 7 8 9 10 6 H 0.000000 7 C 5.065685 0.000000 8 H 6.037493 1.088797 0.000000 9 H 4.633645 1.087285 1.850664 0.000000 10 C 4.741535 1.331860 2.118615 2.115661 0.000000 11 H 5.525554 2.118615 2.480028 3.091656 1.088797 12 H 3.945582 2.115661 3.091656 2.473108 1.087285 13 H 2.411727 4.850443 5.697025 4.947243 4.065823 14 H 4.284154 4.065818 4.407860 3.388898 4.850438 15 H 3.075701 3.730104 4.372011 3.905872 3.285760 16 H 3.879029 3.285782 3.648245 3.076880 3.730125 11 12 13 14 15 11 H 0.000000 12 H 1.850664 0.000000 13 H 4.407860 3.388908 0.000000 14 H 5.697023 4.947235 5.252707 0.000000 15 H 3.648222 3.076862 1.846592 3.962934 0.000000 16 H 4.372033 3.905890 3.962934 1.846592 2.340686 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): 4.0245588 1.7697953 1.3532257 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 200.2547743828 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= 2.86D-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= -0.000400 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000213 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574043775 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0104 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=19573697. 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= 1.06D-01 1.73D-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= 1.37D-02 5.08D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-04 2.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.98D-11 2.39D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.57D-14 3.18D-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 0.000318425 0.000004760 0.000044404 2 6 0.000208031 -0.000003430 -0.000048181 3 6 0.000207998 0.000003442 -0.000048192 4 6 0.000318467 -0.000004772 0.000044446 5 1 0.000030038 -0.000002147 0.000017835 6 1 0.000030043 0.000002152 0.000017859 7 6 -0.000500472 0.000495687 0.000003260 8 1 0.000334543 -0.000240306 -0.000445235 9 1 -0.000424059 -0.000238743 0.000447595 10 6 -0.000500482 -0.000495687 0.000003252 11 1 0.000334546 0.000240316 -0.000445240 12 1 -0.000424055 0.000238732 0.000447589 13 1 0.000018503 0.000000267 -0.000001754 14 1 0.000018500 -0.000000265 -0.000001762 15 1 0.000014985 -0.000002710 -0.000017952 16 1 0.000014987 0.000002705 -0.000017924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500482 RMS 0.000246001 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 = 0.000001037 at pt 20 Maximum DWI gradient std dev = 0.497742923 at pt 169 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608688 0.735364 -0.236673 2 6 0 0.938892 1.546523 0.594528 3 6 0 0.938892 -1.546520 0.594529 4 6 0 1.608694 -0.735361 -0.236668 5 1 0 2.231805 1.193437 -1.004449 6 1 0 2.231824 -1.193434 -1.004433 7 6 0 -2.436120 0.665929 -0.370396 8 1 0 -3.158543 1.239982 0.205917 9 1 0 -1.710616 1.236546 -0.943387 10 6 0 -2.436117 -0.665934 -0.370400 11 1 0 -3.158537 -1.239995 0.205909 12 1 0 -1.710610 -1.236544 -0.943394 13 1 0 1.015293 -2.626354 0.506575 14 1 0 1.015282 2.626357 0.506565 15 1 0 0.294981 -1.170349 1.384670 16 1 0 0.294996 1.170353 1.384682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340709 0.000000 3 C 2.519229 3.093042 0.000000 4 C 1.470725 2.519229 1.340709 0.000000 5 H 1.089764 2.086389 3.425743 2.167491 0.000000 6 H 2.167491 3.425743 2.086389 1.089764 2.386871 7 C 4.047614 3.619010 4.149303 4.282758 4.740233 8 H 4.814252 4.127222 4.970371 5.179229 5.524763 9 H 3.430511 3.079150 4.138905 3.925008 3.943130 10 C 4.282752 4.149306 3.619006 4.047616 5.064462 11 H 5.179223 4.970375 4.127216 4.814252 6.036750 12 H 3.924999 4.138904 3.079148 3.430513 4.631541 13 H 3.493663 4.174503 1.086101 2.116693 4.284145 14 H 2.116693 1.086101 4.174503 3.493663 2.411711 15 H 2.826008 2.901782 1.086485 2.131617 3.879003 16 H 2.131617 1.086485 2.901782 2.826008 3.075664 6 7 8 9 10 6 H 0.000000 7 C 5.064478 0.000000 8 H 6.036764 1.087920 0.000000 9 H 4.631562 1.086406 1.848622 0.000000 10 C 4.740245 1.331863 2.118150 2.115206 0.000000 11 H 5.524770 2.118150 2.479977 3.090406 1.087920 12 H 3.943142 2.115206 3.090406 2.473090 1.086406 13 H 2.411711 4.849789 5.697356 4.945196 4.065041 14 H 4.284145 4.065036 4.408316 3.385921 4.849784 15 H 3.075664 3.729757 4.373327 3.903256 3.285361 16 H 3.879003 3.285383 3.649832 3.073559 3.729778 11 12 13 14 15 11 H 0.000000 12 H 1.848622 0.000000 13 H 4.408316 3.385931 0.000000 14 H 5.697354 4.945187 5.252711 0.000000 15 H 3.649810 3.073542 1.846578 3.962939 0.000000 16 H 4.373348 3.903274 3.962939 1.846578 2.340702 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): 4.0248618 1.7706936 1.3537162 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 200.2833872698 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= 2.86D-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= 0.000015 0.000000 0.000007 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574046302 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0104 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 Calling FoFJK, ICntrl= 2127 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 0.000318516 0.000002338 0.000042964 2 6 0.000213435 0.000002675 -0.000042943 3 6 0.000213405 -0.000002672 -0.000042956 4 6 0.000318559 -0.000002340 0.000043003 5 1 0.000035500 0.000000045 0.000010751 6 1 0.000035514 -0.000000046 0.000010764 7 6 -0.000509761 0.000002136 0.000002196 8 1 -0.000108903 -0.000001175 -0.000088068 9 1 0.000023071 -0.000001606 0.000088498 10 6 -0.000509767 -0.000002138 0.000002184 11 1 -0.000108904 0.000001175 -0.000088070 12 1 0.000023069 0.000001606 0.000088496 13 1 0.000019509 -0.000000205 -0.000002352 14 1 0.000019504 0.000000205 -0.000002357 15 1 0.000008618 -0.000000405 -0.000011061 16 1 0.000008633 0.000000406 -0.000011048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509767 RMS 0.000135482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000408 Magnitude of corrector gradient = 0.0009424109 Magnitude of analytic gradient = 0.0009386495 Magnitude of difference = 0.0000119133 Angle between gradients (degrees)= 0.6886 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001193 at pt 110 Maximum DWI gradient std dev = 0.811944229 at pt 105 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 = 0.28680 NET REACTION COORDINATE UP TO THIS POINT = 11.18962 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620350 0.735444 -0.235066 2 6 0 0.946861 1.546617 0.593123 3 6 0 0.946860 -1.546614 0.593123 4 6 0 1.620357 -0.735441 -0.235060 5 1 0 2.247152 1.193462 -0.999861 6 1 0 2.247179 -1.193460 -0.999838 7 6 0 -2.454939 0.665929 -0.370512 8 1 0 -3.204333 1.239944 0.172214 9 1 0 -1.702502 1.236326 -0.909894 10 6 0 -2.454936 -0.665935 -0.370517 11 1 0 -3.204327 -1.239957 0.172206 12 1 0 -1.702496 -1.236324 -0.909903 13 1 0 1.023943 -2.626439 0.505701 14 1 0 1.023930 2.626442 0.505689 15 1 0 0.299025 -1.170506 1.380143 16 1 0 0.299049 1.170510 1.380162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340704 0.000000 3 C 2.519380 3.093231 0.000000 4 C 1.470885 2.519380 1.340704 0.000000 5 H 1.089758 2.086402 3.425839 2.167593 0.000000 6 H 2.167593 3.425839 2.086402 1.089758 2.386922 7 C 4.078131 3.643686 4.170872 4.311638 4.773262 8 H 4.868055 4.183733 5.017417 5.229307 5.576254 9 H 3.427480 3.061775 4.125886 3.922329 3.950911 10 C 4.311631 4.170876 3.643681 4.078136 5.095396 11 H 5.229301 5.017423 4.183726 4.868057 6.083905 12 H 3.922318 4.125887 3.061773 3.427485 4.638068 13 H 3.493808 4.174684 1.086097 2.116674 4.284227 14 H 2.116674 1.086097 4.174684 3.493808 2.411718 15 H 2.826207 2.902042 1.086530 2.131685 3.879170 16 H 2.131685 1.086530 2.902043 2.826207 3.075734 6 7 8 9 10 6 H 0.000000 7 C 5.095419 0.000000 8 H 6.083925 1.088870 0.000000 9 H 4.638095 1.087404 1.851072 0.000000 10 C 4.773281 1.331864 2.118615 2.115580 0.000000 11 H 5.576268 2.118615 2.479902 3.091666 1.088870 12 H 3.950932 2.115580 3.091666 2.472650 1.087404 13 H 2.411718 4.869298 5.739203 4.935420 4.088268 14 H 4.284227 4.088260 4.462263 3.371903 4.869291 15 H 3.075734 3.744543 4.420733 3.878559 3.302075 16 H 3.879171 3.302107 3.706433 3.042186 3.744574 11 12 13 14 15 11 H 0.000000 12 H 1.851072 0.000000 13 H 4.462267 3.371917 0.000000 14 H 5.739200 4.935409 5.252882 0.000000 15 H 3.706401 3.042158 1.846590 3.963203 0.000000 16 H 4.420764 3.878586 3.963203 1.846590 2.341016 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): 4.0332828 1.7466346 1.3386056 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 199.9228597975 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= 2.87D-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= -0.000388 0.000000 -0.000018 Rot= 1.000000 0.000000 0.000212 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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. DSYEVD-2 returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 15320257 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574143456 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0104 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=19573697. 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= 1.06D-01 1.73D-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= 1.37D-02 5.15D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-04 2.67D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-07 8.41D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.08D-11 2.41D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.60D-14 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000289876 0.000002170 0.000036210 2 6 0.000202806 -0.000001296 -0.000036517 3 6 0.000202758 0.000001313 -0.000036533 4 6 0.000289937 -0.000002187 0.000036272 5 1 0.000027187 -0.000001511 0.000013652 6 1 0.000027196 0.000001517 0.000013686 7 6 -0.000469197 0.000534070 0.000000473 8 1 0.000395538 -0.000258713 -0.000450751 9 1 -0.000479017 -0.000257078 0.000451002 10 6 -0.000469213 -0.000534071 0.000000462 11 1 0.000395544 0.000258726 -0.000450758 12 1 -0.000479010 0.000257062 0.000450994 13 1 0.000017866 0.000000253 -0.000001176 14 1 0.000017861 -0.000000249 -0.000001187 15 1 0.000014931 -0.000001383 -0.000012934 16 1 0.000014937 0.000001377 -0.000012895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534071 RMS 0.000254980 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 = 0.000001186 at pt 22 Maximum DWI gradient std dev = 0.544069348 at pt 167 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619847 0.735443 -0.235242 2 6 0 0.946615 1.546616 0.593149 3 6 0 0.946614 -1.546613 0.593149 4 6 0 1.619855 -0.735440 -0.235235 5 1 0 2.246383 1.193461 -1.000240 6 1 0 2.246409 -1.193459 -1.000218 7 6 0 -2.454222 0.665931 -0.370373 8 1 0 -3.204641 1.239922 0.169058 9 1 0 -1.700792 1.236307 -0.906480 10 6 0 -2.454219 -0.665936 -0.370377 11 1 0 -3.204635 -1.239935 0.169049 12 1 0 -1.700787 -1.236305 -0.906489 13 1 0 1.023651 -2.626439 0.505699 14 1 0 1.023638 2.626442 0.505686 15 1 0 0.299070 -1.170502 1.380395 16 1 0 0.299094 1.170506 1.380414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340699 0.000000 3 C 2.519375 3.093229 0.000000 4 C 1.470883 2.519375 1.340699 0.000000 5 H 1.089748 2.086385 3.425827 2.167586 0.000000 6 H 2.167586 3.425827 2.086385 1.089748 2.386920 7 C 4.076902 3.642756 4.170061 4.310476 4.771866 8 H 4.867612 4.184117 5.017723 5.228888 5.575220 9 H 3.424628 3.058422 4.123383 3.919828 3.948521 10 C 4.310469 4.170065 3.642751 4.076907 5.094089 11 H 5.228881 5.017729 4.184110 4.867614 6.082948 12 H 3.919818 4.123384 3.058420 3.424632 4.636022 13 H 3.493807 4.174682 1.086097 2.116677 4.284222 14 H 2.116677 1.086097 4.174682 3.493808 2.411712 15 H 2.826192 2.902034 1.086521 2.131669 3.879146 16 H 2.131669 1.086522 2.902035 2.826192 3.075707 6 7 8 9 10 6 H 0.000000 7 C 5.094111 0.000000 8 H 6.082968 1.087925 0.000000 9 H 4.636049 1.086460 1.848879 0.000000 10 C 4.771885 1.331867 2.118117 2.115085 0.000000 11 H 5.575234 2.118117 2.479858 3.090320 1.087925 12 H 3.948541 2.115086 3.090320 2.472612 1.086460 13 H 2.411712 4.868552 5.739384 4.933320 4.087378 14 H 4.284222 4.087370 4.462521 3.368859 4.868545 15 H 3.075707 3.744101 4.421932 3.875820 3.301575 16 H 3.879146 3.301606 3.707878 3.038710 3.744132 11 12 13 14 15 11 H 0.000000 12 H 1.848879 0.000000 13 H 4.462525 3.368873 0.000000 14 H 5.739381 4.933310 5.252881 0.000000 15 H 3.707847 3.038683 1.846581 3.963193 0.000000 16 H 4.421962 3.875847 3.963193 1.846581 2.341008 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): 4.0336034 1.7476137 1.3391474 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 199.9537991829 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= 2.87D-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= 0.000016 0.000000 0.000007 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574146346 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0104 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 Calling FoFJK, ICntrl= 2127 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 0.000289493 0.000002051 0.000035219 2 6 0.000208915 0.000002229 -0.000031208 3 6 0.000208870 -0.000002223 -0.000031226 4 6 0.000289556 -0.000002054 0.000035278 5 1 0.000030995 0.000000045 0.000008475 6 1 0.000031016 -0.000000046 0.000008494 7 6 -0.000478127 0.000002475 -0.000002171 8 1 -0.000100079 -0.000001347 -0.000090355 9 1 0.000019532 -0.000001724 0.000089918 10 6 -0.000478134 -0.000002479 -0.000002187 11 1 -0.000100080 0.000001347 -0.000090358 12 1 0.000019530 0.000001725 0.000089916 13 1 0.000018786 -0.000000172 -0.000001576 14 1 0.000018779 0.000000172 -0.000001584 15 1 0.000010463 -0.000000317 -0.000008326 16 1 0.000010485 0.000000319 -0.000008309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478134 RMS 0.000126906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000495 Magnitude of corrector gradient = 0.0008838247 Magnitude of analytic gradient = 0.0008792335 Magnitude of difference = 0.0000138658 Angle between gradients (degrees)= 0.8504 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001322 at pt 114 Maximum DWI gradient std dev = 0.872842574 at pt 105 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 = 0.28678 NET REACTION COORDINATE UP TO THIS POINT = 11.47640 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631103 0.735516 -0.233827 2 6 0 0.954934 1.546696 0.592151 3 6 0 0.954931 -1.546693 0.592150 4 6 0 1.631113 -0.735513 -0.233818 5 1 0 2.260565 1.193488 -0.996433 6 1 0 2.260604 -1.193486 -0.996400 7 6 0 -2.473008 0.665930 -0.370715 8 1 0 -3.249067 1.239885 0.133289 9 1 0 -1.693992 1.236105 -0.871408 10 6 0 -2.473005 -0.665935 -0.370720 11 1 0 -3.249062 -1.239898 0.133279 12 1 0 -1.693987 -1.236103 -0.871418 13 1 0 1.032532 -2.626511 0.505167 14 1 0 1.032515 2.626515 0.505150 15 1 0 0.304277 -1.170627 1.376912 16 1 0 0.304315 1.170631 1.376942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340693 0.000000 3 C 2.519509 3.093389 0.000000 4 C 1.471029 2.519509 1.340693 0.000000 5 H 1.089738 2.086391 3.425911 2.167680 0.000000 6 H 2.167680 3.425911 2.086391 1.089738 2.386974 7 C 4.106982 3.667922 4.192084 4.338962 4.803806 8 H 4.919880 4.240085 5.064501 5.277606 5.624453 9 H 3.422478 3.042250 4.111297 3.917924 3.956762 10 C 4.338952 4.192091 3.667915 4.106991 5.124027 11 H 5.277598 5.064510 4.240076 4.919886 6.128100 12 H 3.917911 4.111301 3.042247 3.422487 4.642954 13 H 3.493941 4.174835 1.086092 2.116665 4.284304 14 H 2.116665 1.086092 4.174835 3.493941 2.411726 15 H 2.826363 2.902249 1.086567 2.131729 3.879287 16 H 2.131729 1.086567 2.902250 2.826364 3.075768 6 7 8 9 10 6 H 0.000000 7 C 5.124060 0.000000 8 H 6.128129 1.088904 0.000000 9 H 4.642991 1.087501 1.851402 0.000000 10 C 4.803836 1.331865 2.118596 2.115492 0.000000 11 H 5.624478 2.118596 2.479783 3.091638 1.088904 12 H 3.956795 2.115492 3.091638 2.472208 1.087501 13 H 2.411726 4.888369 5.780952 4.924297 4.110940 14 H 4.284304 4.110928 4.515858 3.355889 4.888358 15 H 3.075768 3.760379 4.470282 3.852321 3.319974 16 H 3.879287 3.320022 3.765367 3.008753 3.760426 11 12 13 14 15 11 H 0.000000 12 H 1.851402 0.000000 13 H 4.515867 3.355910 0.000000 14 H 5.780946 4.924284 5.253026 0.000000 15 H 3.765321 3.008710 1.846590 3.963406 0.000000 16 H 4.470328 3.852364 3.963406 1.846590 2.341258 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): 4.0414151 1.7239974 1.3243345 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 199.5956259614 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= 2.87D-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= -0.000376 0.000000 -0.000013 Rot= 1.000000 0.000000 0.000212 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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. DSYEVD-2 returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 15320257 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574237754 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0104 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=19573697. 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= 1.06D-01 1.74D-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= 1.38D-02 5.21D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-04 2.69D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-07 8.47D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.19D-11 2.44D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.63D-14 3.28D-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 0.000260985 -0.000000278 0.000028071 2 6 0.000197803 0.000000228 -0.000023772 3 6 0.000197728 -0.000000204 -0.000023796 4 6 0.000261079 0.000000256 0.000028168 5 1 0.000024207 -0.000000900 0.000009584 6 1 0.000024223 0.000000908 0.000009632 7 6 -0.000437849 0.000551780 -0.000003518 8 1 0.000440644 -0.000267123 -0.000435201 9 1 -0.000518802 -0.000266531 0.000433030 10 6 -0.000437875 -0.000551785 -0.000003533 11 1 0.000440655 0.000267142 -0.000435212 12 1 -0.000518790 0.000266509 0.000433017 13 1 0.000017224 0.000000252 -0.000000514 14 1 0.000017217 -0.000000247 -0.000000530 15 1 0.000015768 -0.000000684 -0.000007740 16 1 0.000015783 0.000000676 -0.000007686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551785 RMS 0.000257287 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 = 0.000001254 at pt 22 Maximum DWI gradient std dev = 0.584681767 at pt 166 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630570 0.735514 -0.234020 2 6 0 0.954655 1.546696 0.592161 3 6 0 0.954651 -1.546692 0.592160 4 6 0 1.630581 -0.735512 -0.234011 5 1 0 2.259763 1.193486 -0.996838 6 1 0 2.259802 -1.193485 -0.996805 7 6 0 -2.472230 0.665931 -0.370541 8 1 0 -3.249200 1.239871 0.129957 9 1 0 -1.692334 1.236069 -0.867781 10 6 0 -2.472227 -0.665937 -0.370547 11 1 0 -3.249195 -1.239884 0.129947 12 1 0 -1.692329 -1.236067 -0.867791 13 1 0 1.032201 -2.626511 0.505143 14 1 0 1.032185 2.626515 0.505126 15 1 0 0.304301 -1.170623 1.377166 16 1 0 0.304338 1.170627 1.377195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340691 0.000000 3 C 2.519506 3.093388 0.000000 4 C 1.471026 2.519506 1.340691 0.000000 5 H 1.089731 2.086381 3.425903 2.167674 0.000000 6 H 2.167674 3.425903 2.086381 1.089731 2.386971 7 C 4.105661 3.666890 4.191183 4.337711 4.802325 8 H 4.919249 4.240303 5.064675 5.277014 5.623211 9 H 3.419635 3.038827 4.108737 3.915426 3.954433 10 C 4.337701 4.191189 3.666883 4.105669 5.122639 11 H 5.277005 5.064684 4.240294 4.919255 6.126953 12 H 3.915413 4.108741 3.038824 3.419644 4.640950 13 H 3.493941 4.174835 1.086091 2.116668 4.284301 14 H 2.116668 1.086091 4.174835 3.493941 2.411725 15 H 2.826353 2.902243 1.086562 2.131720 3.879271 16 H 2.131720 1.086563 2.902243 2.826353 3.075751 6 7 8 9 10 6 H 0.000000 7 C 5.122671 0.000000 8 H 6.126982 1.087928 0.000000 9 H 4.640986 1.086528 1.849142 0.000000 10 C 4.802354 1.331868 2.118087 2.114971 0.000000 11 H 5.623235 2.118087 2.479754 3.090245 1.087928 12 H 3.954465 2.114971 3.090245 2.472136 1.086528 13 H 2.411725 4.887539 5.781010 4.922148 4.109952 14 H 4.284301 4.109940 4.515948 3.352792 4.887529 15 H 3.075751 3.759859 4.471396 3.849481 3.319385 16 H 3.879271 3.319433 3.766701 3.005146 3.759905 11 12 13 14 15 11 H 0.000000 12 H 1.849142 0.000000 13 H 4.515957 3.352812 0.000000 14 H 5.781004 4.922135 5.253026 0.000000 15 H 3.766655 3.005104 1.846584 3.963398 0.000000 16 H 4.471442 3.849523 3.963398 1.846584 2.341250 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): 4.0417417 1.7250401 1.3249168 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 199.6281369314 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= 2.87D-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= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574240783 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0104 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 Calling FoFJK, ICntrl= 2127 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 0.000260027 0.000001714 0.000027390 2 6 0.000205328 0.000001795 -0.000018098 3 6 0.000205256 -0.000001784 -0.000018125 4 6 0.000260123 -0.000001719 0.000027482 5 1 0.000026332 0.000000042 0.000006055 6 1 0.000026363 -0.000000044 0.000006084 7 6 -0.000447079 0.000002880 -0.000007721 8 1 -0.000088763 -0.000001523 -0.000088777 9 1 0.000013466 -0.000001943 0.000087158 10 6 -0.000447089 -0.000002888 -0.000007745 11 1 -0.000088764 0.000001523 -0.000088781 12 1 0.000013464 0.000001943 0.000087155 13 1 0.000018110 -0.000000138 -0.000000738 14 1 0.000018100 0.000000138 -0.000000751 15 1 0.000012545 -0.000000250 -0.000005308 16 1 0.000012580 0.000000252 -0.000005280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447089 RMS 0.000118253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000576 Magnitude of corrector gradient = 0.0008245871 Magnitude of analytic gradient = 0.0008192829 Magnitude of difference = 0.0000157181 Angle between gradients (degrees)= 1.0314 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001427 at pt 120 Maximum DWI gradient std dev = 0.920840990 at pt 104 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 = 0.28672 NET REACTION COORDINATE UP TO THIS POINT = 11.76311 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641515 0.735579 -0.232804 2 6 0 0.963551 1.546765 0.591679 3 6 0 0.963544 -1.546761 0.591676 4 6 0 1.641531 -0.735577 -0.232790 5 1 0 2.272748 1.193512 -0.993939 6 1 0 2.272809 -1.193512 -0.993886 7 6 0 -2.491301 0.665926 -0.371208 8 1 0 -3.291586 1.239853 0.093326 9 1 0 -1.688142 1.235862 -0.832572 10 6 0 -2.491299 -0.665932 -0.371215 11 1 0 -3.291582 -1.239866 0.093313 12 1 0 -1.688138 -1.235861 -0.832584 13 1 0 1.041520 -2.626573 0.505032 14 1 0 1.041497 2.626577 0.505006 15 1 0 0.311039 -1.170726 1.374973 16 1 0 0.311100 1.170732 1.375022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340683 0.000000 3 C 2.519621 3.093527 0.000000 4 C 1.471156 2.519621 1.340683 0.000000 5 H 1.089717 2.086377 3.425973 2.167757 0.000000 6 H 2.167757 3.425973 2.086377 1.089717 2.387024 7 C 4.135719 3.693106 4.214153 4.366196 4.833457 8 H 4.969521 4.295200 5.110744 5.323938 5.669753 9 H 3.420032 3.025992 4.099136 3.915742 3.964402 10 C 4.366181 4.214165 3.693096 4.135734 5.151841 11 H 5.323925 5.110758 4.295188 4.969532 6.169701 12 H 3.915725 4.099145 3.025986 3.420049 4.649356 13 H 3.494061 4.174965 1.086085 2.116662 4.284377 14 H 2.116662 1.086085 4.174965 3.494061 2.411740 15 H 2.826502 2.902427 1.086609 2.131775 3.879390 16 H 2.131776 1.086609 2.902427 2.826503 3.075802 6 7 8 9 10 6 H 0.000000 7 C 5.151891 0.000000 8 H 6.169747 1.088871 0.000000 9 H 4.649410 1.087542 1.851576 0.000000 10 C 4.833506 1.331859 2.118555 2.115357 0.000000 11 H 5.669797 2.118555 2.479719 3.091523 1.088871 12 H 3.964456 2.115357 3.091523 2.471723 1.087542 13 H 2.411740 4.908072 5.821903 4.915144 4.134335 14 H 4.284376 4.134315 4.568160 3.342772 4.908057 15 H 3.075802 3.778300 4.520223 3.829053 3.340222 16 H 3.879391 3.340299 3.824509 2.979040 3.778375 11 12 13 14 15 11 H 0.000000 12 H 1.851576 0.000000 13 H 4.568177 3.342803 0.000000 14 H 5.821893 4.915127 5.253149 0.000000 15 H 3.824436 2.978970 1.846589 3.963574 0.000000 16 H 4.520297 3.829121 3.963574 1.846589 2.341458 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): 4.0485601 1.7014571 1.3101947 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 199.2638341252 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= 2.87D-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= -0.000368 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000197 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574324946 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0104 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=19573697. 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= 1.06D-01 1.74D-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= 1.38D-02 5.28D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-04 2.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-07 8.53D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.31D-11 2.48D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.66D-14 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000230380 -0.000002475 0.000019726 2 6 0.000192437 0.000001531 -0.000010269 3 6 0.000192315 -0.000001496 -0.000010314 4 6 0.000230535 0.000002447 0.000019885 5 1 0.000020921 -0.000000351 0.000005565 6 1 0.000020955 0.000000359 0.000005636 7 6 -0.000404760 0.000533128 -0.000008253 8 1 0.000452467 -0.000258204 -0.000392040 9 1 -0.000525070 -0.000258130 0.000387688 10 6 -0.000404805 -0.000533137 -0.000008273 11 1 0.000452488 0.000258232 -0.000392058 12 1 -0.000525048 0.000258099 0.000387667 13 1 0.000016545 0.000000213 0.000000134 14 1 0.000016532 -0.000000206 0.000000108 15 1 0.000017037 -0.000000794 -0.000002638 16 1 0.000017072 0.000000785 -0.000002563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533137 RMS 0.000246436 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 = 0.000001185 at pt 147 Maximum DWI gradient std dev = 0.620544557 at pt 165 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640965 0.735577 -0.233027 2 6 0 0.963254 1.546771 0.591658 3 6 0 0.963247 -1.546767 0.591656 4 6 0 1.640981 -0.735575 -0.233013 5 1 0 2.271925 1.193508 -0.994384 6 1 0 2.271985 -1.193508 -0.994332 7 6 0 -2.490490 0.665927 -0.370974 8 1 0 -3.291649 1.239845 0.089838 9 1 0 -1.686492 1.235819 -0.828697 10 6 0 -2.490488 -0.665933 -0.370981 11 1 0 -3.291645 -1.239859 0.089826 12 1 0 -1.686488 -1.235818 -0.828710 13 1 0 1.041171 -2.626578 0.504963 14 1 0 1.041148 2.626582 0.504937 15 1 0 0.311062 -1.170740 1.375220 16 1 0 0.311122 1.170746 1.375268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340683 0.000000 3 C 2.519623 3.093538 0.000000 4 C 1.471153 2.519623 1.340683 0.000000 5 H 1.089713 2.086371 3.425969 2.167750 0.000000 6 H 2.167750 3.425969 2.086371 1.089713 2.387015 7 C 4.134344 3.692005 4.213190 4.364893 4.831934 8 H 4.968824 4.295373 5.110887 5.323284 5.668425 9 H 3.417168 3.022459 4.096499 3.913223 3.962110 10 C 4.364879 4.213202 3.691994 4.134358 5.150411 11 H 5.323272 5.110901 4.295362 4.968835 6.168476 12 H 3.913206 4.096508 3.022453 3.417184 4.647377 13 H 3.494062 4.174976 1.086084 2.116665 4.284373 14 H 2.116665 1.086084 4.174976 3.494062 2.411737 15 H 2.826508 2.902446 1.086607 2.131775 3.879392 16 H 2.131776 1.086607 2.902446 2.826509 3.075795 6 7 8 9 10 6 H 0.000000 7 C 5.150460 0.000000 8 H 6.168521 1.087927 0.000000 9 H 4.647430 1.086600 1.849392 0.000000 10 C 4.831982 1.331861 2.118067 2.114847 0.000000 11 H 5.668467 2.118067 2.479704 3.090175 1.087927 12 H 3.962162 2.114847 3.090175 2.471637 1.086600 13 H 2.411738 4.907188 5.821932 4.912933 4.133282 14 H 4.284373 4.133262 4.568203 3.339584 4.907172 15 H 3.075795 3.777729 4.521355 3.826095 3.339570 16 H 3.879392 3.339645 3.825841 2.975257 3.777802 11 12 13 14 15 11 H 0.000000 12 H 1.849392 0.000000 13 H 4.568219 3.339614 0.000000 14 H 5.821922 4.912916 5.253160 0.000000 15 H 3.825769 2.975189 1.846584 3.963593 0.000000 16 H 4.521427 3.826162 3.963593 1.846583 2.341487 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): 4.0488801 1.7025281 1.3107945 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 199.2965257068 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= 2.87D-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= 0.000018 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574327760 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0104 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 Calling FoFJK, ICntrl= 2127 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 0.000228834 0.000001335 0.000019236 2 6 0.000201655 0.000001853 -0.000004169 3 6 0.000201536 -0.000001834 -0.000004215 4 6 0.000228990 -0.000001343 0.000019386 5 1 0.000021424 0.000000017 0.000003480 6 1 0.000021476 -0.000000019 0.000003528 7 6 -0.000414395 0.000003519 -0.000013732 8 1 -0.000075039 -0.000001812 -0.000082142 9 1 0.000005298 -0.000002253 0.000079266 10 6 -0.000414410 -0.000003531 -0.000013771 11 1 -0.000075041 0.000001812 -0.000082148 12 1 0.000005295 0.000002253 0.000079260 13 1 0.000017444 -0.000000140 0.000000081 14 1 0.000017428 0.000000140 0.000000060 15 1 0.000014725 -0.000000307 -0.000002082 16 1 0.000014782 0.000000311 -0.000002037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414410 RMS 0.000108985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000635 Magnitude of corrector gradient = 0.0007605533 Magnitude of analytic gradient = 0.0007550687 Magnitude of difference = 0.0000173644 Angle between gradients (degrees)= 1.2457 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001417 at pt 128 Maximum DWI gradient std dev = 0.952664007 at pt 104 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 = 0.28658 NET REACTION COORDINATE UP TO THIS POINT = 12.04969 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651565 0.735632 -0.232084 2 6 0 0.972956 1.546852 0.591820 3 6 0 0.972941 -1.546847 0.591814 4 6 0 1.651592 -0.735631 -0.232059 5 1 0 2.283446 1.193521 -0.992680 6 1 0 2.283547 -1.193522 -0.992592 7 6 0 -2.510044 0.665918 -0.372022 8 1 0 -3.331629 1.239857 0.053481 9 1 0 -1.685657 1.235606 -0.794606 10 6 0 -2.510043 -0.665924 -0.372031 11 1 0 -3.331627 -1.239871 0.053464 12 1 0 -1.685655 -1.235605 -0.794624 13 1 0 1.051142 -2.626647 0.505340 14 1 0 1.051105 2.626652 0.505298 15 1 0 0.319798 -1.170883 1.374677 16 1 0 0.319904 1.170892 1.374761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340673 0.000000 3 C 2.519732 3.093699 0.000000 4 C 1.471263 2.519732 1.340673 0.000000 5 H 1.089698 2.086353 3.426027 2.167813 0.000000 6 H 2.167813 3.426027 2.086353 1.089698 2.387043 7 C 4.164545 3.719721 4.237510 4.393534 4.862214 8 H 5.016774 4.348967 5.156049 5.368107 5.711889 9 H 3.421032 3.014511 4.090519 3.916562 3.974265 10 C 4.393510 4.237531 3.719704 4.164571 5.178830 11 H 5.368087 5.156073 4.348949 5.016797 6.208451 12 H 3.916538 4.090539 3.014500 3.421062 4.657643 13 H 3.494170 4.175127 1.086076 2.116658 4.284428 14 H 2.116658 1.086076 4.175127 3.494170 2.411736 15 H 2.826674 2.902682 1.086655 2.131835 3.879523 16 H 2.131836 1.086656 2.902683 2.826675 3.075839 6 7 8 9 10 6 H 0.000000 7 C 5.178913 0.000000 8 H 6.208527 1.088789 0.000000 9 H 4.657730 1.087537 1.851620 0.000000 10 C 4.862300 1.331842 2.118506 2.115183 0.000000 11 H 5.711967 2.118506 2.479728 3.091347 1.088789 12 H 3.974359 2.115183 3.091347 2.471212 1.087537 13 H 2.411736 4.928771 5.861971 4.908862 4.158876 14 H 4.284428 4.158840 4.619058 3.333860 4.928746 15 H 3.075839 3.799052 4.570574 3.810358 3.363625 16 H 3.879524 3.363756 3.883843 2.955100 3.799181 11 12 13 14 15 11 H 0.000000 12 H 1.851620 0.000000 13 H 4.619091 3.333910 0.000000 14 H 5.861953 4.908837 5.253299 0.000000 15 H 3.883718 2.954978 1.846581 3.963824 0.000000 16 H 4.570699 3.810476 3.963824 1.846580 2.341774 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): 4.0542328 1.6787514 1.2960532 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 198.9200480162 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= 2.87D-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= -0.000358 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000160 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574403386 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0104 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=19573725. 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= 1.06D-01 1.74D-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= 1.38D-02 5.36D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-04 2.72D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-07 8.59D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.45D-11 2.52D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.69D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000197473 -0.000003992 0.000010942 2 6 0.000186458 0.000002647 0.000003781 3 6 0.000186248 -0.000002605 0.000003691 4 6 0.000197746 0.000003962 0.000011217 5 1 0.000017001 0.000000016 0.000001837 6 1 0.000017082 -0.000000013 0.000001938 7 6 -0.000369805 0.000489804 -0.000012976 8 1 0.000436512 -0.000237395 -0.000334560 9 1 -0.000501817 -0.000236629 0.000328519 10 6 -0.000369892 -0.000489820 -0.000013012 11 1 0.000436554 0.000237443 -0.000334593 12 1 -0.000501774 0.000236576 0.000328479 13 1 0.000015838 0.000000128 0.000000757 14 1 0.000015813 -0.000000119 0.000000716 15 1 0.000018238 -0.000001039 0.000001585 16 1 0.000018328 0.000001037 0.000001680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501817 RMS 0.000226040 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 = 0.000001094 at pt 156 Maximum DWI gradient std dev = 0.650871425 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651030 0.735630 -0.232319 2 6 0 0.972653 1.546864 0.591765 3 6 0 0.972638 -1.546859 0.591760 4 6 0 1.651056 -0.735629 -0.232295 5 1 0 2.282659 1.193514 -0.993127 6 1 0 2.282757 -1.193515 -0.993040 7 6 0 -2.509241 0.665919 -0.371741 8 1 0 -3.331688 1.239854 0.049868 9 1 0 -1.684028 1.235565 -0.790530 10 6 0 -2.509239 -0.665925 -0.371750 11 1 0 -3.331685 -1.239868 0.049851 12 1 0 -1.684026 -1.235565 -0.790547 13 1 0 1.050790 -2.626658 0.505228 14 1 0 1.050755 2.626663 0.505186 15 1 0 0.319800 -1.170915 1.374887 16 1 0 0.319903 1.170924 1.374968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340675 0.000000 3 C 2.519738 3.093723 0.000000 4 C 1.471260 2.519738 1.340675 0.000000 5 H 1.089697 2.086349 3.426027 2.167805 0.000000 6 H 2.167805 3.426027 2.086349 1.089697 2.387029 7 C 4.163190 3.718601 4.236531 4.392249 4.860738 8 H 5.016109 4.349168 5.156223 5.367484 5.710593 9 H 3.418208 3.010913 4.087846 3.914079 3.972080 10 C 4.392225 4.236552 3.718584 4.163215 5.177442 11 H 5.367464 5.156246 4.349151 5.016131 6.207254 12 H 3.914055 4.087865 3.010903 3.418238 4.655754 13 H 3.494173 4.175150 1.086076 2.116660 4.284422 14 H 2.116660 1.086076 4.175150 3.494173 2.411731 15 H 2.826695 2.902726 1.086655 2.131842 3.879539 16 H 2.131843 1.086656 2.902727 2.826696 3.075840 6 7 8 9 10 6 H 0.000000 7 C 5.177524 0.000000 8 H 6.207329 1.087922 0.000000 9 H 4.655838 1.086673 1.849613 0.000000 10 C 4.860821 1.331844 2.118060 2.114714 0.000000 11 H 5.710669 2.118060 2.479721 3.090111 1.087922 12 H 3.972171 2.114714 3.090111 2.471130 1.086673 13 H 2.411731 4.927875 5.862028 4.906627 4.157809 14 H 4.284422 4.157774 4.619129 3.330626 4.927851 15 H 3.075840 3.798439 4.571744 3.807296 3.362918 16 H 3.879540 3.363046 3.885197 2.951152 3.798564 11 12 13 14 15 11 H 0.000000 12 H 1.849613 0.000000 13 H 4.619161 3.330674 0.000000 14 H 5.862011 4.906603 5.253320 0.000000 15 H 3.885077 2.951034 1.846575 3.963871 0.000000 16 H 4.571865 3.807411 3.963871 1.846575 2.341839 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): 4.0545539 1.6797968 1.2966376 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 198.9514823203 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= 2.87D-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= 0.000018 0.000000 0.000005 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574405783 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0104 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 Calling FoFJK, ICntrl= 2127 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 0.000195541 0.000000969 0.000010579 2 6 0.000196671 0.000002229 0.000009805 3 6 0.000196464 -0.000002198 0.000009723 4 6 0.000195811 -0.000000985 0.000010839 5 1 0.000016343 -0.000000021 0.000000831 6 1 0.000016434 0.000000017 0.000000913 7 6 -0.000378482 0.000004118 -0.000019380 8 1 -0.000061283 -0.000002083 -0.000072560 9 1 -0.000002333 -0.000002492 0.000068607 10 6 -0.000378508 -0.000004137 -0.000019452 11 1 -0.000061287 0.000002082 -0.000072572 12 1 -0.000002339 0.000002492 0.000068595 13 1 0.000016716 -0.000000164 0.000000883 14 1 0.000016687 0.000000166 0.000000847 15 1 0.000016733 -0.000000426 0.000001132 16 1 0.000016833 0.000000433 0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378508 RMS 0.000099031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000630 Magnitude of corrector gradient = 0.0006909529 Magnitude of analytic gradient = 0.0006861081 Magnitude of difference = 0.0000180235 Angle between gradients (degrees)= 1.4447 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001267 at pt 146 Maximum DWI gradient std dev = 0.972225677 at pt 138 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 = 0.28645 NET REACTION COORDINATE UP TO THIS POINT = 12.33615 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661085 0.735675 -0.231776 2 6 0 0.983287 1.546973 0.592704 3 6 0 0.983255 -1.546966 0.592691 4 6 0 1.661132 -0.735675 -0.231731 5 1 0 2.292225 1.193504 -0.993002 6 1 0 2.292410 -1.193510 -0.992839 7 6 0 -2.529217 0.665904 -0.373184 8 1 0 -3.369295 1.239893 0.014213 9 1 0 -1.686383 1.235353 -0.757986 10 6 0 -2.529218 -0.665912 -0.373199 11 1 0 -3.369296 -1.239909 0.014184 12 1 0 -1.686385 -1.235353 -0.758015 13 1 0 1.061523 -2.626748 0.506181 14 1 0 1.061461 2.626755 0.506106 15 1 0 0.330929 -1.171139 1.376373 16 1 0 0.331128 1.171154 1.376529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340665 0.000000 3 C 2.519851 3.093939 0.000000 4 C 1.471350 2.519851 1.340665 0.000000 5 H 1.089683 2.086318 3.426076 2.167843 0.000000 6 H 2.167843 3.426076 2.086318 1.089683 2.387014 7 C 4.193268 3.747920 4.262296 4.420799 4.889667 8 H 5.061568 4.401581 5.200569 5.410042 5.750604 9 H 3.425218 3.008090 4.085657 3.920172 3.985763 10 C 4.420757 4.262337 3.747888 4.193318 5.204603 11 H 5.410007 5.200613 4.401552 5.061614 6.244097 12 H 3.920132 4.085697 3.008070 3.425277 4.667323 13 H 3.494273 4.175351 1.086066 2.116649 4.284449 14 H 2.116649 1.086066 4.175351 3.494273 2.411703 15 H 2.826906 2.903074 1.086707 2.131917 3.879711 16 H 2.131918 1.086708 2.903075 2.826908 3.075887 6 7 8 9 10 6 H 0.000000 7 C 5.204756 0.000000 8 H 6.244238 1.088701 0.000000 9 H 4.667475 1.087526 1.851622 0.000000 10 C 4.889827 1.331816 2.118469 2.115004 0.000000 11 H 5.750754 2.118469 2.479802 3.091176 1.088701 12 H 3.985938 2.115003 3.091175 2.470706 1.087526 13 H 2.411704 4.950582 5.901279 4.905602 4.184687 14 H 4.284448 4.184621 4.668719 3.329350 4.950536 15 H 3.075886 3.823103 4.621711 3.796872 3.390678 16 H 3.879712 3.390921 3.943826 2.937792 3.823341 11 12 13 14 15 11 H 0.000000 12 H 1.851622 0.000000 13 H 4.668784 3.329440 0.000000 14 H 5.901245 4.905561 5.253503 0.000000 15 H 3.943597 2.937565 1.846565 3.964220 0.000000 16 H 4.621942 3.797092 3.964220 1.846564 2.342293 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): 4.0580646 1.6559239 1.2819492 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 198.5628800592 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= 2.87D-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= -0.000342 0.000000 -0.000008 Rot= 1.000000 0.000001 0.000109 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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. DSYEVD-2 returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 15320257 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574472590 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0104 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=19573725. 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= 1.06D-01 1.74D-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= 1.38D-02 5.43D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-04 2.73D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-07 8.65D-05. 44 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.60D-11 2.56D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.72D-14 3.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.000162689 -0.000003960 0.000002194 2 6 0.000179217 0.000002526 0.000017404 3 6 0.000178839 -0.000002501 0.000017206 4 6 0.000163212 0.000003954 0.000002700 5 1 0.000011954 -0.000000033 -0.000000745 6 1 0.000012162 0.000000006 -0.000000623 7 6 -0.000332016 0.000444465 -0.000017191 8 1 0.000412372 -0.000215403 -0.000279995 9 1 -0.000469341 -0.000213683 0.000272913 10 6 -0.000332199 -0.000444487 -0.000017264 11 1 0.000412464 0.000215501 -0.000280061 12 1 -0.000469245 0.000213575 0.000272833 13 1 0.000015017 0.000000039 0.000001398 14 1 0.000014961 -0.000000032 0.000001332 15 1 0.000019835 -0.000001223 0.000003906 16 1 0.000020079 0.000001256 0.000003991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469341 RMS 0.000204443 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 = 0.000000933 at pt 176 Maximum DWI gradient std dev = 0.676271749 at pt 162 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660596 0.735673 -0.231994 2 6 0 0.982978 1.546987 0.592622 3 6 0 0.982948 -1.546980 0.592610 4 6 0 1.660642 -0.735673 -0.231950 5 1 0 2.291533 1.193496 -0.993390 6 1 0 2.291713 -1.193501 -0.993232 7 6 0 -2.528451 0.665905 -0.372892 8 1 0 -3.369335 1.239893 0.010531 9 1 0 -1.684844 1.235316 -0.753828 10 6 0 -2.528452 -0.665913 -0.372906 11 1 0 -3.369337 -1.239909 0.010503 12 1 0 -1.684846 -1.235316 -0.753857 13 1 0 1.061173 -2.626761 0.506042 14 1 0 1.061113 2.626768 0.505968 15 1 0 0.330877 -1.171176 1.376515 16 1 0 0.331070 1.171191 1.376665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340667 0.000000 3 C 2.519858 3.093967 0.000000 4 C 1.471346 2.519858 1.340667 0.000000 5 H 1.089682 2.086314 3.426076 2.167835 0.000000 6 H 2.167835 3.426076 2.086314 1.089682 2.386997 7 C 4.191997 3.746820 4.261335 4.419591 4.888315 8 H 5.060955 4.401791 5.200754 5.409466 5.749386 9 H 3.422561 3.004554 4.083036 3.917835 3.983807 10 C 4.419550 4.261375 3.746789 4.192045 5.203331 11 H 5.409432 5.200797 4.401763 5.061000 6.242972 12 H 3.917796 4.083075 3.004535 3.422619 4.665629 13 H 3.494276 4.175378 1.086066 2.116650 4.284442 14 H 2.116650 1.086066 4.175379 3.494277 2.411696 15 H 2.826929 2.903126 1.086706 2.131923 3.879729 16 H 2.131924 1.086707 2.903126 2.826931 3.075886 6 7 8 9 10 6 H 0.000000 7 C 5.203479 0.000000 8 H 6.243109 1.087916 0.000000 9 H 4.665777 1.086745 1.849804 0.000000 10 C 4.888470 1.331818 2.118066 2.114579 0.000000 11 H 5.749532 2.118067 2.479802 3.090057 1.087916 12 H 3.983976 2.114579 3.090057 2.470632 1.086745 13 H 2.411697 4.949705 5.901352 4.903419 4.183645 14 H 4.284441 4.183581 4.668806 3.326185 4.949661 15 H 3.075886 3.822441 4.622850 3.793771 3.389916 16 H 3.879730 3.390151 3.945129 2.933773 3.822672 11 12 13 14 15 11 H 0.000000 12 H 1.849804 0.000000 13 H 4.668869 3.326272 0.000000 14 H 5.901318 4.903381 5.253529 0.000000 15 H 3.944907 2.933554 1.846559 3.964275 0.000000 16 H 4.623074 3.793985 3.964275 1.846559 2.342368 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): 4.0584031 1.6569031 1.2824949 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 198.5923579141 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= 2.87D-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= 0.000017 0.000000 0.000004 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 15490093 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574474595 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0104 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 Calling FoFJK, ICntrl= 2127 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 0.000160841 0.000000661 0.000001651 2 6 0.000189395 0.000002483 0.000022921 3 6 0.000189009 -0.000002427 0.000022766 4 6 0.000161346 -0.000000694 0.000002135 5 1 0.000011254 -0.000000052 -0.000001747 6 1 0.000011424 0.000000044 -0.000001597 7 6 -0.000338970 0.000004370 -0.000024028 8 1 -0.000049328 -0.000002191 -0.000062861 9 1 -0.000007539 -0.000002545 0.000058112 10 6 -0.000339019 -0.000004399 -0.000024174 11 1 -0.000049336 0.000002189 -0.000062885 12 1 -0.000007549 0.000002545 0.000058088 13 1 0.000015834 -0.000000179 0.000001673 14 1 0.000015781 0.000000183 0.000001606 15 1 0.000018335 -0.000000500 0.000004097 16 1 0.000018523 0.000000511 0.000004243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339019 RMS 0.000088593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000565 Magnitude of corrector gradient = 0.0006175630 Magnitude of analytic gradient = 0.0006137907 Magnitude of difference = 0.0000175169 Angle between gradients (degrees)= 1.5920 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001065 at pt 166 Maximum DWI gradient std dev = 0.989203818 at pt 138 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 = 0.28643 NET REACTION COORDINATE UP TO THIS POINT = 12.62258 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669814 0.735708 -0.231986 2 6 0 0.994580 1.547125 0.594470 3 6 0 0.994513 -1.547113 0.594441 4 6 0 1.669908 -0.735710 -0.231897 5 1 0 2.298554 1.193463 -0.995226 6 1 0 2.298929 -1.193476 -0.994899 7 6 0 -2.548616 0.665887 -0.374739 8 1 0 -3.404761 1.239955 -0.024626 9 1 0 -1.689718 1.235106 -0.722608 10 6 0 -2.548621 -0.665897 -0.374768 11 1 0 -3.404771 -1.239975 -0.024682 12 1 0 -1.689729 -1.235107 -0.722665 13 1 0 1.072686 -2.626872 0.507688 14 1 0 1.072563 2.626883 0.507541 15 1 0 0.344668 -1.171479 1.380355 16 1 0 0.345075 1.171505 1.380673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340659 0.000000 3 C 2.519977 3.094238 0.000000 4 C 1.471418 2.519978 1.340659 0.000000 5 H 1.089674 2.086279 3.426123 2.167850 0.000000 6 H 2.167850 3.426122 2.086279 1.089673 2.386939 7 C 4.221423 3.777590 4.288408 4.447564 4.915120 8 H 5.103781 4.453295 5.244483 5.449631 5.785502 9 H 3.431700 3.006244 4.084172 3.925812 3.997796 10 C 4.447481 4.288492 3.777527 4.221526 5.228508 11 H 5.449561 5.244575 4.453240 5.103880 6.276264 12 H 3.925737 4.084259 3.006206 3.431823 4.677461 13 H 3.494370 4.175629 1.086055 2.116637 4.284444 14 H 2.116637 1.086055 4.175630 3.494371 2.411651 15 H 2.827192 2.903585 1.086766 2.132021 3.879949 16 H 2.132023 1.086767 2.903587 2.827196 3.075949 6 7 8 9 10 6 H 0.000000 7 C 5.228816 0.000000 8 H 6.276551 1.088631 0.000000 9 H 4.677762 1.087534 1.851641 0.000000 10 C 4.915450 1.331784 2.118454 2.114834 0.000000 11 H 5.785816 2.118455 2.479930 3.091041 1.088631 12 H 3.998154 2.114833 3.091040 2.470213 1.087534 13 H 2.411651 4.973406 5.939969 4.905036 4.211652 14 H 4.284442 4.211516 4.717330 3.328740 4.973314 15 H 3.075947 3.850631 4.674100 3.788514 3.421578 16 H 3.879952 3.422071 4.005100 2.927153 3.851117 11 12 13 14 15 11 H 0.000000 12 H 1.851641 0.000000 13 H 4.717469 3.328921 0.000000 14 H 5.939897 4.904960 5.253755 0.000000 15 H 4.004637 2.926690 1.846544 3.964743 0.000000 16 H 4.674570 3.788964 3.964743 1.846544 2.342984 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): 4.0598326 1.6332221 1.2680415 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 198.1959350777 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= 2.87D-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= -0.000316 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000054 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574532996 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0104 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=19573725. 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= 1.06D-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= 1.38D-02 5.51D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-04 2.74D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.39D-07 8.71D-05. 43 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.77D-11 2.61D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.76D-14 3.45D-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 0.000126795 -0.000001360 -0.000005617 2 6 0.000170439 -0.000000144 0.000029260 3 6 0.000169709 0.000000047 0.000028789 4 6 0.000127897 0.000001492 -0.000004609 5 1 0.000005217 -0.000000774 -0.000001107 6 1 0.000005803 0.000000629 -0.000001049 7 6 -0.000291171 0.000409098 -0.000020618 8 1 0.000393487 -0.000198218 -0.000235442 9 1 -0.000442136 -0.000195670 0.000227904 10 6 -0.000291589 -0.000409131 -0.000020777 11 1 0.000393710 0.000198445 -0.000235584 12 1 -0.000441902 0.000195421 0.000227731 13 1 0.000014004 -0.000000026 0.000002072 14 1 0.000013864 0.000000019 0.000001965 15 1 0.000022581 -0.000001704 0.000003582 16 1 0.000023292 0.000001876 0.000003499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442136 RMS 0.000186495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000775 at pt 202 Maximum DWI gradient std dev = 0.702543384 at pt 241 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669382 0.735706 -0.232166 2 6 0 0.994260 1.547138 0.594363 3 6 0 0.994195 -1.547125 0.594338 4 6 0 1.669473 -0.735709 -0.232080 5 1 0 2.297986 1.193454 -0.995515 6 1 0 2.298348 -1.193469 -0.995198 7 6 0 -2.547892 0.665888 -0.374457 8 1 0 -3.404738 1.239957 -0.028326 9 1 0 -1.688323 1.235073 -0.718462 10 6 0 -2.547897 -0.665898 -0.374485 11 1 0 -3.404747 -1.239975 -0.028380 12 1 0 -1.688334 -1.235075 -0.718518 13 1 0 1.072329 -2.626883 0.507535 14 1 0 1.072211 2.626895 0.507390 15 1 0 0.344540 -1.171510 1.380411 16 1 0 0.344934 1.171537 1.380716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340658 0.000000 3 C 2.519982 3.094263 0.000000 4 C 1.471415 2.519982 1.340658 0.000000 5 H 1.089668 2.086266 3.426117 2.167841 0.000000 6 H 2.167841 3.426117 2.086267 1.089668 2.386924 7 C 4.220252 3.776513 4.287467 4.446450 4.913916 8 H 5.103187 4.453457 5.244630 5.449072 5.784347 9 H 3.429291 3.002856 4.081663 3.923690 3.996141 10 C 4.446369 4.287548 3.776453 4.220352 5.227375 11 H 5.449003 5.244718 4.453404 5.103282 6.275197 12 H 3.923617 4.081749 3.002819 3.429410 4.676027 13 H 3.494372 4.175654 1.086055 2.116636 4.284434 14 H 2.116637 1.086055 4.175654 3.494373 2.411638 15 H 2.827204 2.903627 1.086761 2.132017 3.879952 16 H 2.132018 1.086761 2.903628 2.827207 3.075933 6 7 8 9 10 6 H 0.000000 7 C 5.227674 0.000000 8 H 6.275475 1.087909 0.000000 9 H 4.676318 1.086817 1.849971 0.000000 10 C 4.914235 1.331786 2.118085 2.114446 0.000000 11 H 5.784652 2.118085 2.479931 3.090015 1.087909 12 H 3.996488 2.114446 3.090015 2.470149 1.086817 13 H 2.411639 4.972550 5.940011 4.902956 4.210637 14 H 4.284433 4.210505 4.717379 3.325722 4.972462 15 H 3.075933 3.849904 4.675125 3.785425 3.420745 16 H 3.879954 3.421222 4.006260 2.923135 3.850373 11 12 13 14 15 11 H 0.000000 12 H 1.849971 0.000000 13 H 4.717514 3.325898 0.000000 14 H 5.939940 4.902884 5.253778 0.000000 15 H 4.005813 2.922690 1.846537 3.964788 0.000000 16 H 4.675580 3.785861 3.964788 1.846536 2.343047 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): 4.0602041 1.6341301 1.2685463 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 198.2237021062 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= 2.87D-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= 0.000015 0.000000 0.000003 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574534717 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0104 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 Calling FoFJK, ICntrl= 2127 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 0.000125751 0.000000421 -0.000007076 2 6 0.000179659 0.000002470 0.000034533 3 6 0.000178871 -0.000002364 0.000034208 4 6 0.000126791 -0.000000493 -0.000006089 5 1 0.000006292 -0.000000073 -0.000004135 6 1 0.000006644 0.000000056 -0.000003829 7 6 -0.000296610 0.000004331 -0.000027483 8 1 -0.000039311 -0.000002180 -0.000054317 9 1 -0.000010341 -0.000002462 0.000049047 10 6 -0.000296710 -0.000004378 -0.000027797 11 1 -0.000039328 0.000002177 -0.000054367 12 1 -0.000010361 0.000002460 0.000048996 13 1 0.000014775 -0.000000172 0.000002427 14 1 0.000014664 0.000000182 0.000002290 15 1 0.000019414 -0.000000499 0.000006647 16 1 0.000019800 0.000000522 0.000006945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296710 RMS 0.000077951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000491 Magnitude of corrector gradient = 0.0005428883 Magnitude of analytic gradient = 0.0005400612 Magnitude of difference = 0.0000165270 Angle between gradients (degrees)= 1.7231 Pt 45 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000888 at pt 190 Maximum DWI gradient std dev = 1.013105780 at pt 207 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28647 NET REACTION COORDINATE UP TO THIS POINT = 12.90904 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.677422 0.735731 -0.232829 2 6 0 1.006851 1.547297 0.597268 3 6 0 1.006694 -1.547274 0.597198 4 6 0 1.677636 -0.735740 -0.232629 5 1 0 2.301759 1.193398 -0.999726 6 1 0 2.302617 -1.193432 -0.998982 7 6 0 -2.567948 0.665866 -0.376734 8 1 0 -3.438058 1.240032 -0.063303 9 1 0 -1.695040 1.234870 -0.688262 10 6 0 -2.567965 -0.665881 -0.376800 11 1 0 -3.438089 -1.240060 -0.063428 12 1 0 -1.695074 -1.234874 -0.688392 13 1 0 1.084622 -2.627005 0.510035 14 1 0 1.084346 2.627028 0.509708 15 1 0 0.361175 -1.171862 1.386867 16 1 0 0.362113 1.171917 1.387596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340659 0.000000 3 C 2.520106 3.094571 0.000000 4 C 1.471471 2.520107 1.340658 0.000000 5 H 1.089672 2.086246 3.426170 2.167842 0.000000 6 H 2.167840 3.426167 2.086243 1.089670 2.386830 7 C 4.248383 3.808515 4.315622 4.473282 4.937657 8 H 5.143072 4.504218 5.287831 5.486590 5.815888 9 H 3.439485 3.008390 4.085597 3.932664 4.009131 10 C 4.473092 4.315817 3.808374 4.248623 5.249682 11 H 5.486429 5.288040 4.504099 5.143308 6.304302 12 H 3.932499 4.085804 3.008303 3.439771 4.687014 13 H 3.494461 4.175938 1.086043 2.116625 4.284423 14 H 2.116625 1.086044 4.175940 3.494461 2.411592 15 H 2.827514 2.904168 1.086833 2.132144 3.880225 16 H 2.132152 1.086837 2.904172 2.827523 3.076035 6 7 8 9 10 6 H 0.000000 7 C 5.250390 0.000000 8 H 6.304966 1.088576 0.000000 9 H 4.687693 1.087559 1.851678 0.000000 10 C 4.938420 1.331747 2.118454 2.114678 0.000000 11 H 5.816627 2.118457 2.480092 3.090941 1.088577 12 H 4.009953 2.114676 3.090937 2.469745 1.087558 13 H 2.411592 4.997062 5.978071 4.906783 4.239561 14 H 4.284418 4.239244 4.764897 3.331400 4.996852 15 H 3.076026 3.881662 4.728044 3.785042 3.456357 16 H 3.880230 3.457486 4.068298 2.923188 3.882777 11 12 13 14 15 11 H 0.000000 12 H 1.851677 0.000000 13 H 4.765228 3.331812 0.000000 14 H 5.977899 4.906619 5.254033 0.000000 15 H 4.067238 2.922128 1.846524 3.965344 0.000000 16 H 4.729128 3.786079 3.965343 1.846525 2.343780 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): 4.0593455 1.6109696 1.2545396 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 197.8249026976 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= 2.87D-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= -0.000280 0.000000 0.000010 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574585308 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0104 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=19573725. 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= 1.06D-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= 1.38D-02 5.60D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-04 2.75D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.43D-07 8.76D-05. 43 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.95D-11 2.65D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.79D-14 3.46D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000090168 0.000005158 -0.000011572 2 6 0.000160588 -0.000006836 0.000038342 3 6 0.000159018 0.000006155 0.000037057 4 6 0.000092805 -0.000004384 -0.000009342 5 1 -0.000004152 -0.000002640 0.000002128 6 1 -0.000002301 0.000002022 0.000001653 7 6 -0.000248065 0.000382859 -0.000023297 8 1 0.000380744 -0.000185558 -0.000199199 9 1 -0.000421771 -0.000182463 0.000191823 10 6 -0.000249118 -0.000382908 -0.000023681 11 1 0.000381329 0.000186136 -0.000199529 12 1 -0.000421142 0.000181823 0.000191424 13 1 0.000012810 -0.000000072 0.000002782 14 1 0.000012411 -0.000000005 0.000002629 15 1 0.000027182 -0.000002904 -0.000000108 16 1 0.000029494 0.000003618 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421771 RMS 0.000172295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000669 at pt 234 Maximum DWI gradient std dev = 0.736843856 at pt 240 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.677043 0.735729 -0.232965 2 6 0 1.006508 1.547306 0.597132 3 6 0 1.006356 -1.547283 0.597070 4 6 0 1.677250 -0.735739 -0.232770 5 1 0 2.301315 1.193390 -0.999896 6 1 0 2.302144 -1.193428 -0.999177 7 6 0 -2.567251 0.665868 -0.376466 8 1 0 -3.437949 1.240032 -0.067036 9 1 0 -1.693784 1.234844 -0.684116 10 6 0 -2.567268 -0.665882 -0.376529 11 1 0 -3.437980 -1.240055 -0.067156 12 1 0 -1.693818 -1.234850 -0.684242 13 1 0 1.084245 -2.627014 0.509866 14 1 0 1.083980 2.627036 0.509543 15 1 0 0.360966 -1.171881 1.386829 16 1 0 0.361873 1.171938 1.387525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340648 0.000000 3 C 2.520104 3.094589 0.000000 4 C 1.471468 2.520105 1.340648 0.000000 5 H 1.089656 2.086212 3.426150 2.167828 0.000000 6 H 2.167828 3.426149 2.086213 1.089656 2.386818 7 C 4.247294 3.807438 4.314681 4.472241 4.936586 8 H 5.142470 4.504302 5.287911 5.486019 5.814770 9 H 3.437314 3.005130 4.083187 3.930748 4.007774 10 C 4.472058 4.314869 3.807302 4.247526 5.248673 11 H 5.485862 5.288113 4.504187 5.142698 6.303266 12 H 3.930590 4.083390 3.005047 3.437592 4.685837 13 H 3.494459 4.175955 1.086043 2.116621 4.284405 14 H 2.116621 1.086043 4.175957 3.494460 2.411566 15 H 2.827502 2.904191 1.086818 2.132118 3.880196 16 H 2.132121 1.086819 2.904193 2.827509 3.075983 6 7 8 9 10 6 H 0.000000 7 C 5.249358 0.000000 8 H 6.303910 1.087900 0.000000 9 H 4.686492 1.086888 1.850115 0.000000 10 C 4.937324 1.331750 2.118108 2.114318 0.000000 11 H 5.815485 2.118109 2.480088 3.089981 1.087900 12 H 4.008567 2.114318 3.089981 2.469694 1.086889 13 H 2.411567 4.996206 5.978051 4.904792 4.238547 14 H 4.284402 4.238240 4.764878 3.328513 4.996003 15 H 3.075981 3.880849 4.728933 3.781949 3.455434 16 H 3.880200 3.456522 4.069279 2.919141 3.881925 11 12 13 14 15 11 H 0.000000 12 H 1.850115 0.000000 13 H 4.765200 3.328911 0.000000 14 H 5.977884 4.904635 5.254049 0.000000 15 H 4.068257 2.918122 1.846512 3.965369 0.000000 16 H 4.729978 3.782951 3.965368 1.846510 2.343820 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): 4.0597674 1.6118275 1.2550153 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 197.8517681306 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= 2.87D-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= 0.000013 0.000000 0.000002 Rot= 1.000000 0.000001 0.000011 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574586828 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0104 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 Calling FoFJK, ICntrl= 2127 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 0.000090993 0.000000225 -0.000015350 2 6 0.000168158 0.000002291 0.000044465 3 6 0.000166317 -0.000002056 0.000043676 4 6 0.000093421 -0.000000399 -0.000013076 5 1 0.000001463 -0.000000093 -0.000006319 6 1 0.000002294 0.000000055 -0.000005621 7 6 -0.000252787 0.000004299 -0.000029837 8 1 -0.000030586 -0.000002206 -0.000046935 9 1 -0.000011632 -0.000002391 0.000041391 10 6 -0.000253010 -0.000004389 -0.000030569 11 1 -0.000030626 0.000002198 -0.000047051 12 1 -0.000011678 0.000002386 0.000041269 13 1 0.000013606 -0.000000145 0.000003143 14 1 0.000013346 0.000000174 0.000002833 15 1 0.000019906 -0.000000446 0.000008647 16 1 0.000020814 0.000000496 0.000009334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253010 RMS 0.000067465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000439 Magnitude of corrector gradient = 0.0004696169 Magnitude of analytic gradient = 0.0004674134 Magnitude of difference = 0.0000159520 Angle between gradients (degrees)= 1.9322 Pt 46 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000764 at pt 222 Maximum DWI gradient std dev = 1.047541729 at pt 207 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28647 NET REACTION COORDINATE UP TO THIS POINT = 13.19551 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.683434 0.735741 -0.234487 2 6 0 1.020161 1.547485 0.601293 3 6 0 1.019733 -1.547431 0.601093 4 6 0 1.684011 -0.735767 -0.233959 5 1 0 2.300752 1.193302 -1.007126 6 1 0 2.303067 -1.193393 -1.005151 7 6 0 -2.586841 0.665839 -0.379209 8 1 0 -3.469005 1.240105 -0.101914 9 1 0 -1.701784 1.234653 -0.654851 10 6 0 -2.586890 -0.665869 -0.379385 11 1 0 -3.469096 -1.240153 -0.102246 12 1 0 -1.701882 -1.234669 -0.655199 13 1 0 1.097392 -2.627133 0.513488 14 1 0 1.096655 2.627185 0.512638 15 1 0 0.380440 -1.172243 1.396018 16 1 0 0.382975 1.172376 1.397968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340667 0.000000 3 C 2.520232 3.094916 0.000000 4 C 1.471509 2.520235 1.340662 0.000000 5 H 1.089685 2.086233 3.426222 2.167825 0.000000 6 H 2.167816 3.426211 2.086219 1.089673 2.386697 7 C 4.273299 3.840462 4.343609 4.497307 4.955912 8 H 5.178764 4.554295 5.330418 5.520424 5.840522 9 H 3.447509 3.014091 4.089504 3.939963 4.018221 10 C 4.496797 4.344133 3.840081 4.273948 5.266842 11 H 5.519984 5.330978 4.553976 5.179408 6.327058 12 H 3.939528 4.090070 3.013848 3.448277 4.694675 13 H 3.494544 4.176255 1.086031 2.116616 4.284398 14 H 2.116616 1.086031 4.176262 3.494545 2.411545 15 H 2.827852 2.904781 1.086908 2.132284 3.880529 16 H 2.132313 1.086924 2.904793 2.827878 3.076164 6 7 8 9 10 6 H 0.000000 7 C 5.268752 0.000000 8 H 6.328867 1.088525 0.000000 9 H 4.696482 1.087591 1.851712 0.000000 10 C 4.957978 1.331708 2.118455 2.114540 0.000000 11 H 5.842542 2.118463 2.480258 3.090862 1.088529 12 H 4.020421 2.114534 3.090850 2.469322 1.087588 13 H 2.411541 5.021369 6.015500 4.910580 4.268222 14 H 4.284382 4.267366 4.811125 3.336681 5.020799 15 H 3.076127 3.915959 4.783456 3.786141 3.494784 16 H 3.880541 3.497820 4.134245 2.926459 3.918958 11 12 13 14 15 11 H 0.000000 12 H 1.851711 0.000000 13 H 4.812033 3.337772 0.000000 14 H 6.015021 4.910150 5.254318 0.000000 15 H 4.131384 2.923603 1.846507 3.965978 0.000000 16 H 4.786376 3.788930 3.965977 1.846515 2.344621 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): 4.0563497 1.5895455 1.2416953 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 197.4564696182 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= 2.87D-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= -0.000233 0.000000 0.000025 Rot= 1.000000 0.000006 -0.000047 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574630257 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0104 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=19573725. 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= 1.06D-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= 1.38D-02 5.69D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-04 2.76D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.47D-07 8.80D-05. 43 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.15D-11 2.69D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.82D-14 3.48D-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 0.000051924 0.000018362 -0.000015307 2 6 0.000151460 -0.000020327 0.000044798 3 6 0.000147551 0.000016806 0.000040581 4 6 0.000059413 -0.000014504 -0.000009645 5 1 -0.000018763 -0.000006790 0.000011802 6 1 -0.000011938 0.000004077 0.000008218 7 6 -0.000204002 0.000360672 -0.000025247 8 1 0.000369526 -0.000174549 -0.000167494 9 1 -0.000404575 -0.000172098 0.000161087 10 6 -0.000206980 -0.000360759 -0.000026314 11 1 0.000371237 0.000176208 -0.000168346 12 1 -0.000402686 0.000170247 0.000160062 13 1 0.000011702 -0.000000142 0.000003529 14 1 0.000010350 -0.000000281 0.000003466 15 1 0.000033546 -0.000004799 -0.000007728 16 1 0.000042236 0.000007876 -0.000013462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404575 RMS 0.000160386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000589 at pt 293 Maximum DWI gradient std dev = 0.781048383 at pt 318 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.683112 0.735738 -0.234576 2 6 0 1.019796 1.547489 0.601115 3 6 0 1.019378 -1.547435 0.600938 4 6 0 1.683668 -0.735769 -0.234063 5 1 0 2.300439 1.193293 -1.007156 6 1 0 2.302677 -1.193395 -1.005254 7 6 0 -2.586170 0.665842 -0.378948 8 1 0 -3.468802 1.240106 -0.105660 9 1 0 -1.700676 1.234632 -0.650713 10 6 0 -2.586219 -0.665868 -0.379114 11 1 0 -3.468892 -1.240139 -0.105975 12 1 0 -1.700773 -1.234655 -0.651044 13 1 0 1.096986 -2.627138 0.513292 14 1 0 1.096278 2.627189 0.512454 15 1 0 0.380175 -1.172247 1.395894 16 1 0 0.382632 1.172386 1.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340637 0.000000 3 C 2.520219 3.094925 0.000000 4 C 1.471507 2.520222 1.340637 0.000000 5 H 1.089646 2.086154 3.426175 2.167801 0.000000 6 H 2.167800 3.426172 2.086157 1.089646 2.386690 7 C 4.272294 3.839377 4.342666 4.496334 4.954977 8 H 5.178148 4.554286 5.330425 5.519829 5.839437 9 H 3.445589 3.010966 4.087202 3.938256 4.017174 10 C 4.495840 4.343172 3.839009 4.272921 5.265961 11 H 5.519399 5.330963 4.553979 5.178771 6.326049 12 H 3.937838 4.087753 3.010733 3.446331 4.693767 13 H 3.494536 4.176264 1.086031 2.116604 4.284362 14 H 2.116605 1.086031 4.176270 3.494539 2.411488 15 H 2.827805 2.904781 1.086877 2.132221 3.880443 16 H 2.132228 1.086879 2.904786 2.827819 3.076035 6 7 8 9 10 6 H 0.000000 7 C 5.267812 0.000000 8 H 6.327809 1.087890 0.000000 9 H 4.695514 1.086958 1.850238 0.000000 10 C 4.956978 1.331710 2.118129 2.114203 0.000000 11 H 5.841395 2.118131 2.480246 3.089955 1.087890 12 H 4.019301 2.114203 3.089954 2.469288 1.086958 13 H 2.411491 5.020502 6.015405 4.908675 4.267196 14 H 4.284355 4.266369 4.811031 3.333935 5.019951 15 H 3.076031 3.915079 4.784217 3.783069 3.493790 16 H 3.880453 3.496716 4.135017 2.922369 3.917970 11 12 13 14 15 11 H 0.000000 12 H 1.850236 0.000000 13 H 4.811911 3.334987 0.000000 14 H 6.014936 4.908265 5.254327 0.000000 15 H 4.132255 2.919623 1.846486 3.965978 0.000000 16 H 4.787034 3.785759 3.965973 1.846481 2.344635 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): 4.0568354 1.5903600 1.2421450 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 197.4829865550 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= 2.87D-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= 0.000011 0.000000 0.000001 Rot= 1.000000 0.000002 0.000015 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.574631612 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0104 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 Calling FoFJK, ICntrl= 2127 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 0.000056381 0.000000003 -0.000023887 2 6 0.000156686 0.000002115 0.000053093 3 6 0.000151551 -0.000001514 0.000050779 4 6 0.000063097 -0.000000474 -0.000017734 5 1 -0.000003538 -0.000000132 -0.000008546 6 1 -0.000001222 0.000000035 -0.000006670 7 6 -0.000209238 0.000004182 -0.000030975 8 1 -0.000022907 -0.000002224 -0.000040027 9 1 -0.000011925 -0.000002306 0.000034508 10 6 -0.000209773 -0.000004398 -0.000032903 11 1 -0.000023017 0.000002198 -0.000040331 12 1 -0.000012040 0.000002289 0.000034185 13 1 0.000012524 -0.000000085 0.000003927 14 1 0.000011804 0.000000179 0.000003106 15 1 0.000019544 -0.000000344 0.000009801 16 1 0.000022073 0.000000474 0.000011673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209773 RMS 0.000057615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000403 Magnitude of corrector gradient = 0.0004009283 Magnitude of analytic gradient = 0.0003991701 Magnitude of difference = 0.0000154403 Angle between gradients (degrees)= 2.1971 Pt 47 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000677 at pt 256 Maximum DWI gradient std dev = 1.088158537 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28640 NET REACTION COORDINATE UP TO THIS POINT = 13.48191 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001443 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294207 0.699967 -0.287309 2 6 0 0.400042 1.430899 0.488162 3 6 0 0.400045 -1.430897 0.488164 4 6 0 1.294209 -0.699966 -0.287308 5 1 0 1.846895 1.214020 -1.072431 6 1 0 1.846900 -1.214018 -1.072427 7 6 0 -1.584377 0.698556 -0.216849 8 1 0 -2.108117 1.233134 0.571305 9 1 0 -1.508582 1.234044 -1.157313 10 6 0 -1.584374 -0.698560 -0.216854 11 1 0 -2.108114 -1.233145 0.571295 12 1 0 -1.508576 -1.234042 -1.157321 13 1 0 0.353667 -2.512171 0.380161 14 1 0 0.353661 2.512172 0.380154 15 1 0 0.107864 -1.069869 1.468767 16 1 0 0.107863 1.069876 1.468767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391096 0.000000 3 C 2.437513 2.861796 0.000000 4 C 1.399933 2.437513 1.391096 0.000000 5 H 1.089096 2.139129 3.394763 2.141313 0.000000 6 H 2.141313 3.394764 2.139128 1.089095 2.428038 7 C 2.879447 2.229638 2.994920 3.201107 3.573703 8 H 3.549267 2.517317 3.659898 4.006234 4.283031 9 H 2.982913 2.527685 3.667746 3.514675 3.356611 10 C 3.201105 2.994921 2.229639 2.879445 4.020396 11 H 4.006234 3.659903 2.517315 3.549264 4.932803 12 H 3.514670 3.667744 2.527688 2.982912 4.154443 13 H 3.412912 3.944821 1.087644 2.148074 4.268987 14 H 2.148074 1.087644 3.944821 3.412912 2.454578 15 H 2.761075 2.701998 1.085031 2.151289 3.833806 16 H 2.151290 1.085031 2.702002 2.761078 3.082644 6 7 8 9 10 6 H 0.000000 7 C 4.020400 0.000000 8 H 4.932805 1.086860 0.000000 9 H 4.154452 1.084880 1.829635 0.000000 10 C 3.573702 1.397116 2.151033 2.150620 0.000000 11 H 4.283027 2.151033 2.466279 3.071571 1.086860 12 H 3.356610 2.150620 3.071572 2.468086 1.084880 13 H 2.454579 3.797527 4.486004 4.457121 2.720592 14 H 4.268987 2.720589 2.780796 2.732282 3.797526 15 H 3.082644 2.971920 3.319613 3.849313 2.417201 16 H 3.833808 2.417200 2.396384 3.088065 2.971927 11 12 13 14 15 11 H 0.000000 12 H 1.829634 0.000000 13 H 2.780792 2.732292 0.000000 14 H 4.486008 4.457115 5.024343 0.000000 15 H 2.396387 3.088069 1.823655 3.751868 0.000000 16 H 3.319625 3.849318 3.751872 1.823654 2.139745 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): 4.3619716 3.5064927 2.2790227 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 224.4922128648 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= 2.27D-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= 0.003208 0.000000 0.000894 Rot= 0.999969 -0.000014 -0.007823 0.000000 Ang= -0.90 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.544364063 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0105 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=19573697. 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= 1.27D-01 1.63D-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= 1.97D-02 4.05D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.41D-04 2.08D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.79D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.85D-10 2.26D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-13 4.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000067610 -0.001045113 -0.000512800 2 6 -0.005154313 -0.001657569 -0.001120516 3 6 -0.005154330 0.001657448 -0.001120405 4 6 0.000067422 0.001045382 -0.000512348 5 1 0.000152690 0.000002440 0.000150279 6 1 0.000152847 -0.000002611 0.000149914 7 6 0.005058389 0.002193892 0.001667976 8 1 -0.000044767 -0.000173805 -0.000221275 9 1 -0.000166014 -0.000182108 0.000144533 10 6 0.005058278 -0.002193983 0.001668392 11 1 -0.000044823 0.000173823 -0.000221144 12 1 -0.000165848 0.000182166 0.000144371 13 1 -0.000232631 0.000109275 -0.000063047 14 1 -0.000232581 -0.000109069 -0.000063023 15 1 0.000319012 -0.000188724 -0.000045498 16 1 0.000319058 0.000188556 -0.000045408 ------------------------------------------------------------------- Cartesian Forces: Max 0.005154330 RMS 0.001652405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006934 at pt 34 Maximum DWI gradient std dev = 0.056402561 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28697 NET REACTION COORDINATE UP TO THIS POINT = 0.28697 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294245 0.696163 -0.288930 2 6 0 0.380961 1.424924 0.482774 3 6 0 0.380964 -1.424922 0.482776 4 6 0 1.294247 -0.696161 -0.288929 5 1 0 1.853784 1.214745 -1.066194 6 1 0 1.853787 -1.214743 -1.066191 7 6 0 -1.564764 0.705037 -0.210297 8 1 0 -2.114464 1.230078 0.567137 9 1 0 -1.516051 1.231319 -1.158324 10 6 0 -1.564762 -0.705040 -0.210301 11 1 0 -2.114461 -1.230088 0.567128 12 1 0 -1.516043 -1.231316 -1.158331 13 1 0 0.343025 -2.507217 0.377190 14 1 0 0.343019 2.507219 0.377185 15 1 0 0.118649 -1.073351 1.476114 16 1 0 0.118649 1.073355 1.476114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400253 0.000000 3 C 2.434875 2.849847 0.000000 4 C 1.392323 2.434875 1.400253 0.000000 5 H 1.089105 2.147716 3.396520 2.137471 0.000000 6 H 2.137471 3.396521 2.147716 1.089105 2.429488 7 C 2.860104 2.187335 2.966974 3.184883 3.560735 8 H 3.554886 2.504442 3.644626 4.007811 4.291270 9 H 2.989983 2.515818 3.653422 3.516930 3.371135 10 C 3.184882 2.966975 2.187335 2.860103 4.013051 11 H 4.007811 3.644631 2.504440 3.554884 4.938817 12 H 3.516924 3.653418 2.515820 2.989980 4.165026 13 H 3.407371 3.933742 1.088095 2.151386 4.268343 14 H 2.151386 1.088095 3.933742 3.407371 2.456876 15 H 2.761990 2.701280 1.085879 2.153992 3.835285 16 H 2.153992 1.085879 2.701281 2.761991 3.081236 6 7 8 9 10 6 H 0.000000 7 C 4.013054 0.000000 8 H 4.938818 1.087309 0.000000 9 H 4.165035 1.085403 1.826284 0.000000 10 C 3.560733 1.410077 2.156679 2.156526 0.000000 11 H 4.291266 2.156679 2.460166 3.064931 1.087309 12 H 3.371131 2.156526 3.064931 2.462635 1.085403 13 H 2.456877 3.781980 4.476908 4.448664 2.689356 14 H 4.268343 2.689356 2.776039 2.727976 3.781980 15 H 3.081236 2.973302 3.334489 3.863160 2.411124 16 H 3.835285 2.411124 2.416111 3.104425 2.973307 11 12 13 14 15 11 H 0.000000 12 H 1.826284 0.000000 13 H 2.776035 2.727981 0.000000 14 H 4.476913 4.448659 5.014436 0.000000 15 H 2.416113 3.104428 1.820426 3.752128 0.000000 16 H 3.334499 3.863163 3.752129 1.820426 2.146706 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): 4.3818672 3.5523285 2.3007224 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 224.9436237993 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= 2.27D-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= -0.000275 0.000000 0.000229 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.545881900 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0107 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=19573683. 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= 1.25D-01 1.59D-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= 2.10D-02 4.41D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.48D-04 2.03D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.89D-07 7.88D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.91D-10 2.22D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-13 4.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000039540 -0.002087451 -0.001060373 2 6 -0.011081147 -0.003423207 -0.002713628 3 6 -0.011081180 0.003423167 -0.002713672 4 6 0.000039506 0.002087504 -0.001060352 5 1 0.000332715 0.000025616 0.000351184 6 1 0.000332706 -0.000025613 0.000351168 7 6 0.011166501 0.004307807 0.003708407 8 1 -0.000188650 -0.000287607 -0.000346803 9 1 -0.000360301 -0.000260463 0.000137800 10 6 0.011166518 -0.004307778 0.003708572 11 1 -0.000188659 0.000287624 -0.000346796 12 1 -0.000360285 0.000260433 0.000137797 13 1 -0.000499881 0.000243551 -0.000139392 14 1 -0.000499873 -0.000243557 -0.000139366 15 1 0.000591247 -0.000277536 0.000062729 16 1 0.000591243 0.000277510 0.000062726 ------------------------------------------------------------------- Cartesian Forces: Max 0.011166518 RMS 0.003569592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003821 at pt 69 Maximum DWI gradient std dev = 0.025325068 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28690 NET REACTION COORDINATE UP TO THIS POINT = 0.57386 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294255 0.692474 -0.290726 2 6 0 0.361851 1.419170 0.477576 3 6 0 0.361853 -1.419169 0.477578 4 6 0 1.294256 -0.692472 -0.290724 5 1 0 1.861343 1.215741 -1.059286 6 1 0 1.861346 -1.215740 -1.059283 7 6 0 -1.545212 0.711940 -0.203769 8 1 0 -2.120720 1.226438 0.562712 9 1 0 -1.523416 1.228260 -1.158970 10 6 0 -1.545209 -0.711943 -0.203773 11 1 0 -2.120717 -1.226449 0.562704 12 1 0 -1.523408 -1.228258 -1.158977 13 1 0 0.332890 -2.502464 0.374364 14 1 0 0.332885 2.502466 0.374359 15 1 0 0.129466 -1.077268 1.482634 16 1 0 0.129466 1.077272 1.482633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409877 0.000000 3 C 2.432838 2.838339 0.000000 4 C 1.384946 2.432838 1.409877 0.000000 5 H 1.089074 2.156805 3.398996 2.133906 0.000000 6 H 2.133906 3.398996 2.156805 1.089074 2.431481 7 C 2.840864 2.145062 2.939856 3.168992 3.548287 8 H 3.560270 2.491495 3.629001 4.009069 4.299746 9 H 2.996695 2.503790 3.638875 3.518855 3.386250 10 C 3.168991 2.939857 2.145062 2.840863 4.006553 11 H 4.009069 3.629006 2.491494 3.560269 4.944891 12 H 3.518848 3.638871 2.503791 2.996692 4.176076 13 H 3.402087 3.923099 1.088587 2.154679 4.268088 14 H 2.154678 1.088587 3.923099 3.402087 2.459102 15 H 2.762883 2.701175 1.086755 2.156294 3.836489 16 H 2.156294 1.086755 2.701176 2.762884 3.078949 6 7 8 9 10 6 H 0.000000 7 C 4.006556 0.000000 8 H 4.944892 1.087847 0.000000 9 H 4.176085 1.086035 1.822352 0.000000 10 C 3.548285 1.423883 2.162414 2.162699 0.000000 11 H 4.299743 2.162414 2.452887 3.057208 1.087847 12 H 3.386245 2.162699 3.057209 2.456518 1.086035 13 H 2.459102 3.767479 4.467705 4.440190 2.658470 14 H 4.268088 2.658469 2.771984 2.724069 3.767479 15 H 3.078949 2.974855 3.349127 3.876281 2.404572 16 H 3.836489 2.404571 2.435537 3.119757 2.974860 11 12 13 14 15 11 H 0.000000 12 H 1.822352 0.000000 13 H 2.771980 2.724074 0.000000 14 H 4.467710 4.440185 5.004930 0.000000 15 H 2.435539 3.119760 1.816818 3.752885 0.000000 16 H 3.349137 3.876282 3.752886 1.816818 2.154540 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): 4.4006765 3.5982216 2.3218847 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 225.3869739280 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= 2.26D-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= -0.000218 0.000000 0.000234 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.548580947 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0109 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=19573683. 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= 1.22D-01 1.54D-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= 2.22D-02 4.96D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-04 1.95D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.90D-07 7.81D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.96D-10 2.12D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-13 3.86D-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 0.000000045 -0.003167149 -0.001725184 2 6 -0.017526840 -0.005280945 -0.004464892 3 6 -0.017526868 0.005280885 -0.004464961 4 6 0.000000015 0.003167189 -0.001725192 5 1 0.000589414 0.000065556 0.000593939 6 1 0.000589404 -0.000065549 0.000593931 7 6 0.017694037 0.006703588 0.005934674 8 1 -0.000346653 -0.000399325 -0.000476318 9 1 -0.000521268 -0.000352632 0.000138955 10 6 0.017694060 -0.006703555 0.005934824 11 1 -0.000346668 0.000399345 -0.000476312 12 1 -0.000521254 0.000352608 0.000138971 13 1 -0.000765605 0.000373423 -0.000223061 14 1 -0.000765600 -0.000373426 -0.000223040 15 1 0.000876891 -0.000411610 0.000221835 16 1 0.000876888 0.000411596 0.000221833 ------------------------------------------------------------------- Cartesian Forces: Max 0.017694060 RMS 0.005644500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001848 at pt 70 Maximum DWI gradient std dev = 0.012911682 at pt 23 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 0.86078 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294212 0.688970 -0.292617 2 6 0 0.342687 1.413525 0.472428 3 6 0 0.342689 -1.413524 0.472430 4 6 0 1.294214 -0.688968 -0.292616 5 1 0 1.869612 1.216985 -1.051636 6 1 0 1.869615 -1.216983 -1.051633 7 6 0 -1.525729 0.719059 -0.197205 8 1 0 -2.126508 1.222462 0.558114 9 1 0 -1.529954 1.224861 -1.159099 10 6 0 -1.525726 -0.719063 -0.197209 11 1 0 -2.126505 -1.222472 0.558106 12 1 0 -1.529946 -1.224859 -1.159106 13 1 0 0.323004 -2.497785 0.371397 14 1 0 0.322999 2.497786 0.371393 15 1 0 0.140115 -1.081730 1.488354 16 1 0 0.140115 1.081734 1.488353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419744 0.000000 3 C 2.431290 2.827049 0.000000 4 C 1.377938 2.431290 1.419744 0.000000 5 H 1.089033 2.166310 3.402035 2.130692 0.000000 6 H 2.130692 3.402035 2.166310 1.089033 2.433968 7 C 2.821715 2.102777 2.913299 3.153366 3.536427 8 H 3.565064 2.478058 3.612852 4.009818 4.308166 9 H 3.002313 2.490835 3.623500 3.519866 3.401273 10 C 3.153364 2.913299 2.102776 2.821713 4.000830 11 H 4.009819 3.612857 2.478057 3.565063 4.950876 12 H 3.519859 3.623496 2.490836 3.002309 4.187021 13 H 3.396994 3.912664 1.089136 2.157772 4.268083 14 H 2.157772 1.089136 3.912664 3.396994 2.461194 15 H 2.763906 2.701748 1.087762 2.158254 3.837551 16 H 2.158254 1.087762 2.701749 2.763907 3.075873 6 7 8 9 10 6 H 0.000000 7 C 4.000833 0.000000 8 H 4.950876 1.088512 0.000000 9 H 4.187030 1.086780 1.817884 0.000000 10 C 3.536425 1.438122 2.168172 2.168891 0.000000 11 H 4.308163 2.168172 2.444934 3.048623 1.088512 12 H 3.401268 2.168891 3.048624 2.449719 1.086780 13 H 2.461194 3.753560 4.458162 4.431023 2.627731 14 H 4.268083 2.627731 2.767924 2.719592 3.753560 15 H 3.075874 2.976405 3.363365 3.888251 2.397431 16 H 3.837551 2.397431 2.454125 3.133468 2.976410 11 12 13 14 15 11 H 0.000000 12 H 1.817884 0.000000 13 H 2.767920 2.719596 0.000000 14 H 4.458167 4.431018 4.995571 0.000000 15 H 2.454127 3.133469 1.812802 3.754196 0.000000 16 H 3.363375 3.888253 3.754197 1.812802 2.163464 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): 4.4190651 3.6445282 2.3426973 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 225.8367210089 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= 2.25D-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= -0.000133 0.000000 0.000242 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.552506847 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0111 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=19573683. 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= 1.18D-01 1.45D-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= 2.32D-02 5.45D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D-04 1.85D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.80D-07 7.19D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-10 1.95D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-13 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000127015 -0.004072924 -0.002430125 2 6 -0.023993540 -0.007086926 -0.006225237 3 6 -0.023993565 0.007086852 -0.006225327 4 6 -0.000127042 0.004072958 -0.002430143 5 1 0.000880006 0.000122342 0.000880955 6 1 0.000879997 -0.000122334 0.000880947 7 6 0.024201449 0.009153541 0.008211478 8 1 -0.000452133 -0.000521166 -0.000599482 9 1 -0.000606387 -0.000457463 0.000164927 10 6 0.024201470 -0.009153496 0.008211638 11 1 -0.000452154 0.000521189 -0.000599478 12 1 -0.000606369 0.000457437 0.000164945 13 1 -0.001035575 0.000502439 -0.000326816 14 1 -0.001035570 -0.000502442 -0.000326797 15 1 0.001133215 -0.000570810 0.000324259 16 1 0.001133214 0.000570802 0.000324256 ------------------------------------------------------------------- Cartesian Forces: Max 0.024201470 RMS 0.007719721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001963 at pt 17 Maximum DWI gradient std dev = 0.008487233 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 1.14771 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294042 0.685724 -0.294562 2 6 0 0.323483 1.407947 0.467256 3 6 0 0.323485 -1.407945 0.467257 4 6 0 1.294044 -0.685721 -0.294561 5 1 0 1.878487 1.218500 -1.043203 6 1 0 1.878490 -1.218498 -1.043201 7 6 0 -1.506263 0.726250 -0.190576 8 1 0 -2.131423 1.218250 0.553510 9 1 0 -1.535286 1.221177 -1.158645 10 6 0 -1.506260 -0.726254 -0.190580 11 1 0 -2.131421 -1.218260 0.553501 12 1 0 -1.535277 -1.221175 -1.158651 13 1 0 0.313108 -2.493112 0.368143 14 1 0 0.313103 2.493114 0.368139 15 1 0 0.150298 -1.086633 1.493133 16 1 0 0.150298 1.086636 1.493133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429671 0.000000 3 C 2.430185 2.815892 0.000000 4 C 1.371445 2.430185 1.429671 0.000000 5 H 1.088986 2.176101 3.405545 2.127933 0.000000 6 H 2.127933 3.405546 2.176101 1.088986 2.436999 7 C 2.802529 2.060442 2.887129 3.137865 3.525027 8 H 3.568840 2.463734 3.595958 4.009757 4.316118 9 H 3.006401 2.476581 3.607058 3.519660 3.415725 10 C 3.137863 2.887130 2.060442 2.802527 3.995691 11 H 4.009758 3.595963 2.463733 3.568839 4.956473 12 H 3.519653 3.607054 2.476582 3.006396 4.197515 13 H 3.392110 3.902332 1.089733 2.160572 4.268299 14 H 2.160572 1.089733 3.902332 3.392110 2.463119 15 H 2.765005 2.702840 1.088879 2.159800 3.838396 16 H 2.159799 1.088879 2.702841 2.765005 3.071974 6 7 8 9 10 6 H 0.000000 7 C 3.995694 0.000000 8 H 4.956474 1.089290 0.000000 9 H 4.197524 1.087636 1.812970 0.000000 10 C 3.525025 1.452504 2.173843 2.174966 0.000000 11 H 4.316114 2.173843 2.436510 3.039354 1.089290 12 H 3.415720 2.174966 3.039355 2.442352 1.087636 13 H 2.463119 3.739863 4.447955 4.420813 2.596934 14 H 4.268299 2.596934 2.763214 2.713933 3.739863 15 H 3.071974 2.977519 3.376630 3.898603 2.389341 16 H 3.838396 2.389341 2.471126 3.145030 2.977523 11 12 13 14 15 11 H 0.000000 12 H 1.812970 0.000000 13 H 2.763210 2.713937 0.000000 14 H 4.447960 4.420808 4.986226 0.000000 15 H 2.471128 3.145032 1.808395 3.755889 0.000000 16 H 3.376640 3.898604 3.755890 1.808395 2.173269 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): 4.4373876 3.6917495 2.3633638 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 226.3059075343 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= 2.25D-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= -0.000042 0.000000 0.000249 Rot= 1.000000 0.000000 0.000115 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.557612216 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0113 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=19573683. 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= 1.13D-01 1.35D-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= 2.39D-02 5.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-04 1.71D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.63D-07 6.95D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.91D-10 1.90D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-13 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000417646 -0.004667916 -0.003077960 2 6 -0.029982897 -0.008746094 -0.007944013 3 6 -0.029982920 0.008746006 -0.007944118 4 6 -0.000417670 0.004667945 -0.003077985 5 1 0.001172833 0.000193586 0.001196143 6 1 0.001172824 -0.000193576 0.001196134 7 6 0.030267151 0.011327872 0.010394724 8 1 -0.000461928 -0.000638599 -0.000693743 9 1 -0.000580763 -0.000566543 0.000226640 10 6 0.030267169 -0.011327814 0.010394894 11 1 -0.000461953 0.000638625 -0.000693741 12 1 -0.000580741 0.000566515 0.000226660 13 1 -0.001310158 0.000626464 -0.000453389 14 1 -0.001310154 -0.000626468 -0.000453372 15 1 0.001313426 -0.000730432 0.000351564 16 1 0.001313426 0.000730428 0.000351562 ------------------------------------------------------------------- Cartesian Forces: Max 0.030267169 RMS 0.009643305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003688 at pt 27 Maximum DWI gradient std dev = 0.006289976 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 1.43464 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293673 0.682787 -0.296522 2 6 0 0.304261 1.402401 0.461996 3 6 0 0.304264 -1.402400 0.461998 4 6 0 1.293675 -0.682785 -0.296521 5 1 0 1.887847 1.220304 -1.033960 6 1 0 1.887850 -1.220302 -1.033958 7 6 0 -1.486769 0.733379 -0.183857 8 1 0 -2.135115 1.213898 0.549074 9 1 0 -1.539117 1.217268 -1.157568 10 6 0 -1.486766 -0.733382 -0.183860 11 1 0 -2.135113 -1.213908 0.549065 12 1 0 -1.539108 -1.217266 -1.157574 13 1 0 0.302976 -2.488397 0.364485 14 1 0 0.302971 2.488398 0.364481 15 1 0 0.159729 -1.091839 1.496857 16 1 0 0.159729 1.091843 1.496856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439490 0.000000 3 C 2.429462 2.804800 0.000000 4 C 1.365572 2.429462 1.439490 0.000000 5 H 1.088936 2.186044 3.409428 2.125701 0.000000 6 H 2.125701 3.409429 2.186044 1.088936 2.440607 7 C 2.783184 2.018045 2.861202 3.122352 3.513944 8 H 3.571233 2.448198 3.578151 4.008620 4.323224 9 H 3.008616 2.460753 3.589387 3.517998 3.429193 10 C 3.122350 2.861202 2.018044 2.783182 3.990936 11 H 4.008621 3.578156 2.448197 3.571232 4.961408 12 H 3.517991 3.589383 2.460753 3.008612 4.207262 13 H 3.387450 3.892020 1.090367 2.163018 4.268715 14 H 2.163018 1.090367 3.892019 3.387450 2.464859 15 H 2.766105 2.704267 1.090079 2.160871 3.838937 16 H 2.160871 1.090079 2.704268 2.766105 3.067234 6 7 8 9 10 6 H 0.000000 7 C 3.990939 0.000000 8 H 4.961408 1.090155 0.000000 9 H 4.207271 1.088578 1.807720 0.000000 10 C 3.513942 1.466761 2.179323 2.180798 0.000000 11 H 4.323220 2.179323 2.427805 3.029591 1.090155 12 H 3.429188 2.180798 3.029592 2.434534 1.088578 13 H 2.464859 3.726084 4.436817 4.409296 2.565917 14 H 4.268715 2.565917 2.757297 2.706601 3.726084 15 H 3.067235 2.977780 3.388366 3.906919 2.379967 16 H 3.838937 2.379967 2.485859 3.154009 2.977784 11 12 13 14 15 11 H 0.000000 12 H 1.807720 0.000000 13 H 2.757294 2.706605 0.000000 14 H 4.436822 4.409291 4.976795 0.000000 15 H 2.485862 3.154010 1.803652 3.757778 0.000000 16 H 3.388376 3.906921 3.757778 1.803652 2.183682 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): 4.4559756 3.7403686 2.3840808 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 226.8066659409 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= 2.24D-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= 0.000049 0.000000 0.000257 Rot= 1.000000 0.000000 0.000132 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.563770105 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0115 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=19573683. 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= 1.09D-01 1.23D-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= 2.41D-02 6.10D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.48D-04 1.63D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.44D-07 6.86D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-10 2.02D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-13 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000907966 -0.004900441 -0.003598075 2 6 -0.035096136 -0.010177911 -0.009563423 3 6 -0.035096157 0.010177812 -0.009563540 4 6 -0.000907987 0.004900466 -0.003598103 5 1 0.001439469 0.000274280 0.001521603 6 1 0.001439461 -0.000274269 0.001521594 7 6 0.035556301 0.012979999 0.012362842 8 1 -0.000358483 -0.000736786 -0.000742337 9 1 -0.000435035 -0.000667801 0.000321025 10 6 0.035556313 -0.012979929 0.012363022 11 1 -0.000358511 0.000736814 -0.000742337 12 1 -0.000435010 0.000667771 0.000321045 13 1 -0.001585548 0.000740231 -0.000600190 14 1 -0.001585545 -0.000740235 -0.000600175 15 1 0.001387417 -0.000867865 0.000298527 16 1 0.001387418 0.000867863 0.000298524 ------------------------------------------------------------------- Cartesian Forces: Max 0.035556313 RMS 0.011296679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004855 at pt 28 Maximum DWI gradient std dev = 0.004971573 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 1.72157 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293045 0.680188 -0.298465 2 6 0 0.285058 1.396868 0.456600 3 6 0 0.285060 -1.396867 0.456601 4 6 0 1.293046 -0.680186 -0.298464 5 1 0 1.897570 1.222404 -1.023880 6 1 0 1.897573 -1.222402 -1.023878 7 6 0 -1.467210 0.740330 -0.177031 8 1 0 -2.137320 1.209497 0.544965 9 1 0 -1.541240 1.213193 -1.155854 10 6 0 -1.467207 -0.740334 -0.177035 11 1 0 -2.137318 -1.209506 0.544956 12 1 0 -1.541231 -1.213192 -1.155860 13 1 0 0.292423 -2.483606 0.360333 14 1 0 0.292418 2.483608 0.360329 15 1 0 0.168146 -1.097199 1.499445 16 1 0 0.168146 1.097203 1.499444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449065 0.000000 3 C 2.429056 2.793735 0.000000 4 C 1.360374 2.429056 1.449065 0.000000 5 H 1.088887 2.196008 3.413589 2.124035 0.000000 6 H 2.124035 3.413590 2.196008 1.088887 2.444806 7 C 2.763579 1.975595 2.835411 3.106707 3.503040 8 H 3.571966 2.431220 3.559335 4.006206 4.329177 9 H 3.008717 2.443176 3.570406 3.514709 3.441353 10 C 3.106705 2.835412 1.975594 2.763578 3.986378 11 H 4.006207 3.559340 2.431220 3.571965 4.965456 12 H 3.514702 3.570402 2.443176 3.008713 4.216029 13 H 3.383024 3.881676 1.091020 2.165084 4.269316 14 H 2.165084 1.091020 3.881675 3.383024 2.466411 15 H 2.767126 2.705840 1.091326 2.161430 3.839093 16 H 2.161430 1.091326 2.705841 2.767126 3.061658 6 7 8 9 10 6 H 0.000000 7 C 3.986381 0.000000 8 H 4.965456 1.091074 0.000000 9 H 4.216038 1.089575 1.802251 0.000000 10 C 3.503038 1.480664 2.184530 2.186283 0.000000 11 H 4.329174 2.184530 2.419003 3.019526 1.091074 12 H 3.441348 2.186283 3.019527 2.426385 1.089575 13 H 2.466411 3.711986 4.424562 4.396302 2.534573 14 H 4.269316 2.534573 2.749741 2.697233 3.711986 15 H 3.061658 2.976823 3.398095 3.912866 2.369033 16 H 3.839093 2.369033 2.497762 3.160073 2.976827 11 12 13 14 15 11 H 0.000000 12 H 1.802251 0.000000 13 H 2.749738 2.697236 0.000000 14 H 4.424567 4.396297 4.967214 0.000000 15 H 2.497764 3.160074 1.798651 3.759682 0.000000 16 H 3.398105 3.912868 3.759683 1.798651 2.194402 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): 4.4751124 3.7908030 2.4050165 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 227.3493366014 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= 2.23D-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= 0.000135 0.000000 0.000266 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.570798548 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0116 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=19573683. 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= 1.04D-01 1.10D-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= 2.39D-02 6.25D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.42D-04 1.73D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.27D-07 6.44D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-10 1.95D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-13 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.001590131 -0.004797249 -0.003952986 2 6 -0.039069071 -0.011318367 -0.011022846 3 6 -0.039069092 0.011318257 -0.011022971 4 6 -0.001590148 0.004797271 -0.003953016 5 1 0.001658215 0.000357998 0.001840208 6 1 0.001658208 -0.000357985 0.001840199 7 6 0.039842184 0.013980262 0.014019345 8 1 -0.000149586 -0.000805474 -0.000737660 9 1 -0.000182364 -0.000751381 0.000437812 10 6 0.039842189 -0.013980180 0.014019531 11 1 -0.000149615 0.000805504 -0.000737661 12 1 -0.000182338 0.000751350 0.000437832 13 1 -0.001853894 0.000838018 -0.000759681 14 1 -0.001853892 -0.000838023 -0.000759666 15 1 0.001344668 -0.000965380 0.000175782 16 1 0.001344668 0.000965378 0.000175779 ------------------------------------------------------------------- Cartesian Forces: Max 0.039842189 RMS 0.012603435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005507 at pt 28 Maximum DWI gradient std dev = 0.004076385 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 2.00850 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292106 0.677932 -0.300368 2 6 0 0.265916 1.391342 0.451033 3 6 0 0.265918 -1.391340 0.451034 4 6 0 1.292108 -0.677929 -0.300367 5 1 0 1.907541 1.224798 -1.012935 6 1 0 1.907544 -1.224796 -1.012933 7 6 0 -1.447568 0.747009 -0.170094 8 1 0 -2.137865 1.205127 0.541314 9 1 0 -1.541521 1.209009 -1.153513 10 6 0 -1.447565 -0.747012 -0.170098 11 1 0 -2.137864 -1.205136 0.541305 12 1 0 -1.541513 -1.209007 -1.153520 13 1 0 0.281310 -2.478729 0.355629 14 1 0 0.281305 2.478730 0.355626 15 1 0 0.175329 -1.102567 1.500864 16 1 0 0.175329 1.102570 1.500863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458295 0.000000 3 C 2.428900 2.782682 0.000000 4 C 1.355861 2.428900 1.458295 0.000000 5 H 1.088841 2.205872 3.417940 2.122942 0.000000 6 H 2.122942 3.417940 2.205872 1.088841 2.449594 7 C 2.743640 1.933130 2.809693 3.090832 3.492194 8 H 3.570864 2.412673 3.539487 4.002379 4.333750 9 H 3.006551 2.423766 3.550102 3.509680 3.451963 10 C 3.090831 2.809693 1.933130 2.743638 3.981852 11 H 4.002381 3.539492 2.412672 3.570863 4.968455 12 H 3.509673 3.550099 2.423767 3.006546 4.223641 13 H 3.378839 3.871278 1.091675 2.166777 4.270095 14 H 2.166777 1.091675 3.871277 3.378839 2.467782 15 H 2.767996 2.707385 1.092583 2.161468 3.838798 16 H 2.161468 1.092583 2.707386 2.767996 3.055271 6 7 8 9 10 6 H 0.000000 7 C 3.981855 0.000000 8 H 4.968455 1.092009 0.000000 9 H 4.223650 1.090589 1.796686 0.000000 10 C 3.492192 1.494021 2.189398 2.191335 0.000000 11 H 4.333747 2.189398 2.410263 3.009340 1.092009 12 H 3.451957 2.191335 3.009342 2.418016 1.090589 13 H 2.467782 3.697403 4.411086 4.381739 2.502847 14 H 4.270095 2.502847 2.740243 2.685589 3.697403 15 H 3.055271 2.974361 3.405444 3.916206 2.356335 16 H 3.838798 2.356335 2.506416 3.163008 2.974365 11 12 13 14 15 11 H 0.000000 12 H 1.796686 0.000000 13 H 2.740240 2.685593 0.000000 14 H 4.411091 4.381734 4.957460 0.000000 15 H 2.506418 3.163009 1.793493 3.761448 0.000000 16 H 3.405454 3.916208 3.761449 1.793493 2.205137 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): 4.4950188 3.8433899 2.4263040 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 227.9421819975 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= 2.22D-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= 0.000216 0.000000 0.000277 Rot= 1.000000 0.000000 0.000167 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.578484872 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0118 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=19573683. 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= 9.97D-02 9.61D-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= 2.35D-02 6.30D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D-04 1.79D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.13D-07 6.01D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-10 1.81D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.46D-14 3.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.002422654 -0.004434242 -0.004134170 2 6 -0.041759457 -0.012119770 -0.012259811 3 6 -0.041759477 0.012119654 -0.012259941 4 6 -0.002422668 0.004434260 -0.004134201 5 1 0.001815566 0.000437959 0.002136954 6 1 0.001815560 -0.000437946 0.002136945 7 6 0.042989535 0.014300641 0.015292131 8 1 0.000138552 -0.000840239 -0.000681654 9 1 0.000148587 -0.000811397 0.000562651 10 6 0.042989534 -0.014300550 0.015292321 11 1 0.000138523 0.000840270 -0.000681656 12 1 0.000148613 0.000811367 0.000562670 13 1 -0.002103914 0.000914271 -0.000921305 14 1 -0.002103912 -0.000914277 -0.000921291 15 1 0.001193806 -0.001014714 0.000005181 16 1 0.001193806 0.001014712 0.000005178 ------------------------------------------------------------------- Cartesian Forces: Max 0.042989535 RMS 0.013523028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005811 at pt 28 Maximum DWI gradient std dev = 0.003420738 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 2.29543 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290819 0.676005 -0.302212 2 6 0 0.246883 1.385827 0.445275 3 6 0 0.246886 -1.385826 0.445276 4 6 0 1.290821 -0.676003 -0.302211 5 1 0 1.917661 1.227478 -1.001090 6 1 0 1.917664 -1.227475 -1.001088 7 6 0 -1.427833 0.753337 -0.163051 8 1 0 -2.136661 1.200853 0.538219 9 1 0 -1.539892 1.204757 -1.150578 10 6 0 -1.427831 -0.753340 -0.163054 11 1 0 -2.136660 -1.200862 0.538211 12 1 0 -1.539883 -1.204756 -1.150584 13 1 0 0.269536 -2.473770 0.350334 14 1 0 0.269532 2.473771 0.350330 15 1 0 0.181114 -1.107825 1.501129 16 1 0 0.181114 1.107828 1.501128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467101 0.000000 3 C 2.428927 2.771653 0.000000 4 C 1.352009 2.428927 1.467101 0.000000 5 H 1.088799 2.215523 3.422400 2.122404 0.000000 6 H 2.122404 3.422400 2.215523 1.088799 2.454953 7 C 2.723310 1.890709 2.784019 3.074648 3.481300 8 H 3.567831 2.392518 3.518642 3.997067 4.336786 9 H 3.002038 2.402520 3.528519 3.502845 3.460858 10 C 3.074646 2.784020 1.890709 2.723309 3.977217 11 H 3.997068 3.518647 2.392517 3.567830 4.970291 12 H 3.502838 3.528516 2.402520 3.002033 4.229979 13 H 3.374895 3.860831 1.092313 2.168133 4.271053 14 H 2.168133 1.092313 3.860831 3.374895 2.468990 15 H 2.768670 2.708773 1.093817 2.161008 3.838012 16 H 2.161008 1.093817 2.708775 2.768671 3.048116 6 7 8 9 10 6 H 0.000000 7 C 3.977219 0.000000 8 H 4.970291 1.092926 0.000000 9 H 4.229988 1.091581 1.791141 0.000000 10 C 3.481298 1.506676 2.193876 2.195884 0.000000 11 H 4.336783 2.193877 2.401714 2.999190 1.092926 12 H 3.460852 2.195884 2.999192 2.409513 1.091581 13 H 2.468990 3.682233 4.396355 4.365585 2.470729 14 H 4.271053 2.470729 2.728624 2.671542 3.682234 15 H 3.048116 2.970206 3.410171 3.916816 2.341766 16 H 3.838012 2.341766 2.511559 3.162721 2.970211 11 12 13 14 15 11 H 0.000000 12 H 1.791141 0.000000 13 H 2.728621 2.671545 0.000000 14 H 4.396360 4.365580 4.947540 0.000000 15 H 2.511562 3.162722 1.788282 3.762975 0.000000 16 H 3.410181 3.916817 3.762976 1.788282 2.215653 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): 4.5158490 3.8983898 2.4480424 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 228.5914653009 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= 2.21D-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= 0.000287 0.000000 0.000291 Rot= 1.000000 0.000000 0.000186 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.586602723 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0118 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=19573683. 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= 9.60D-02 9.45D-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= 2.28D-02 6.28D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-04 1.78D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.01D-07 6.02D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-10 1.65D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.05D-14 3.34D-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 -0.003346259 -0.003904732 -0.004152691 2 6 -0.043106871 -0.012546003 -0.013211538 3 6 -0.043106890 0.012545883 -0.013211668 4 6 -0.003346271 0.003904747 -0.004152722 5 1 0.001905392 0.000507665 0.002399407 6 1 0.001905386 -0.000507651 0.002399398 7 6 0.044919819 0.013979532 0.016128034 8 1 0.000469946 -0.000841501 -0.000583425 9 1 0.000520818 -0.000846456 0.000680133 10 6 0.044919810 -0.013979433 0.016128225 11 1 0.000469919 0.000841532 -0.000583426 12 1 0.000520842 0.000846427 0.000680152 13 1 -0.002321974 0.000963960 -0.001073997 14 1 -0.002321972 -0.000963966 -0.001073983 15 1 0.000959153 -0.001018660 -0.000185948 16 1 0.000959151 0.001018656 -0.000185952 ------------------------------------------------------------------- Cartesian Forces: Max 0.044919819 RMS 0.014037158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005965 at pt 19 Maximum DWI gradient std dev = 0.002968235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 2.58235 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289149 0.674383 -0.303987 2 6 0 0.228013 1.380341 0.439319 3 6 0 0.228016 -1.380340 0.439320 4 6 0 1.289150 -0.674381 -0.303986 5 1 0 1.927847 1.230429 -0.988293 6 1 0 1.927850 -1.230426 -0.988291 7 6 0 -1.408006 0.759250 -0.155913 8 1 0 -2.133688 1.196722 0.535747 9 1 0 -1.536338 1.200460 -1.147100 10 6 0 -1.408004 -0.759254 -0.155916 11 1 0 -2.133686 -1.196731 0.535738 12 1 0 -1.536329 -1.200459 -1.147106 13 1 0 0.257029 -2.468745 0.344415 14 1 0 0.257024 2.468746 0.344411 15 1 0 0.185407 -1.112909 1.500306 16 1 0 0.185407 1.112912 1.500305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475429 0.000000 3 C 2.429074 2.760682 0.000000 4 C 1.348764 2.429074 1.475428 0.000000 5 H 1.088759 2.224856 3.426896 2.122383 0.000000 6 H 2.122383 3.426897 2.224856 1.088759 2.460855 7 C 2.702550 1.848409 2.758390 3.058084 3.470271 8 H 3.562836 2.370790 3.496883 3.990238 4.338191 9 H 2.995158 2.379499 3.505738 3.494174 3.467953 10 C 3.058083 2.758391 1.848408 2.702548 3.972353 11 H 3.990239 3.496887 2.370790 3.562836 4.970898 12 H 3.494168 3.505735 2.379499 2.995153 4.234968 13 H 3.371195 3.850366 1.092920 2.169203 4.272193 14 H 2.169203 1.092920 3.850366 3.371195 2.470057 15 H 2.769140 2.709946 1.095001 2.160099 3.836724 16 H 2.160098 1.095001 2.709947 2.769140 3.040235 6 7 8 9 10 6 H 0.000000 7 C 3.972355 0.000000 8 H 4.970898 1.093795 0.000000 9 H 4.234976 1.092514 1.785726 0.000000 10 C 3.470269 1.518504 2.197921 2.199862 0.000000 11 H 4.338188 2.197921 2.393452 2.989196 1.093795 12 H 3.467947 2.199862 2.989199 2.400919 1.092514 13 H 2.470057 3.666419 4.380386 4.347856 2.438242 14 H 4.272193 2.438242 2.714803 2.655052 3.666419 15 H 3.040235 2.964289 3.412179 3.914696 2.325318 16 H 3.836724 2.325318 2.513085 3.159245 2.964293 11 12 13 14 15 11 H 0.000000 12 H 1.785726 0.000000 13 H 2.714801 2.655055 0.000000 14 H 4.380391 4.347851 4.937492 0.000000 15 H 2.513088 3.159245 1.783117 3.764237 0.000000 16 H 3.412189 3.914697 3.764238 1.783117 2.225822 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): 4.5376949 3.9560050 2.4703039 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 229.3017640250 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= 2.19D-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= 0.000350 0.000000 0.000310 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.594919881 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0119 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=19573683. 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= 9.29D-02 9.24D-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= 2.20D-02 6.20D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-04 1.71D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.91D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-10 1.60D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.81D-14 3.65D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.004296879 -0.003294368 -0.004029594 2 6 -0.043088381 -0.012565584 -0.013814181 3 6 -0.043088397 0.012565461 -0.013814307 4 6 -0.004296889 0.003294380 -0.004029624 5 1 0.001927227 0.000561092 0.002617109 6 1 0.001927222 -0.000561077 0.002617100 7 6 0.045575774 0.013086708 0.016486036 8 1 0.000806024 -0.000812998 -0.000456332 9 1 0.000894537 -0.000858932 0.000775938 10 6 0.045575758 -0.013086605 0.016486224 11 1 0.000806000 0.000813029 -0.000456332 12 1 0.000894557 0.000858906 0.000775957 13 1 -0.002493072 0.000982721 -0.001208173 14 1 -0.002493071 -0.000982728 -0.001208159 15 1 0.000674797 -0.000988521 -0.000370830 16 1 0.000674794 0.000988516 -0.000370832 ------------------------------------------------------------------- Cartesian Forces: Max 0.045575774 RMS 0.014136007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006123 at pt 19 Maximum DWI gradient std dev = 0.002657739 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 2.86927 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287057 0.673031 -0.305687 2 6 0 0.209363 1.374912 0.433164 3 6 0 0.209365 -1.374911 0.433165 4 6 0 1.287058 -0.673029 -0.305686 5 1 0 1.938046 1.233634 -0.974456 6 1 0 1.938049 -1.233631 -0.974454 7 6 0 -1.388091 0.764693 -0.148696 8 1 0 -2.128973 1.192761 0.533933 9 1 0 -1.530886 1.196109 -1.143145 10 6 0 -1.388088 -0.764696 -0.148699 11 1 0 -2.128971 -1.192770 0.533925 12 1 0 -1.530877 -1.196108 -1.143151 13 1 0 0.243729 -2.463687 0.337833 14 1 0 0.243724 2.463688 0.337829 15 1 0 0.188192 -1.117823 1.498498 16 1 0 0.188192 1.117827 1.498497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483226 0.000000 3 C 2.429277 2.749823 0.000000 4 C 1.346061 2.429278 1.483226 0.000000 5 H 1.088722 2.233764 3.431361 2.122829 0.000000 6 H 2.122829 3.431362 2.233763 1.088722 2.467265 7 C 2.681318 1.806319 2.732826 3.041072 3.459043 8 H 3.555888 2.347583 3.474323 3.981884 4.337920 9 H 2.985925 2.354822 3.481864 3.483652 3.473235 10 C 3.041070 2.732826 1.806319 2.681316 3.967162 11 H 3.981885 3.474328 2.347583 3.555887 4.970240 12 H 3.483645 3.481860 2.354822 2.985920 4.238577 13 H 3.367737 3.839936 1.093481 2.170047 4.273522 14 H 2.170047 1.093481 3.839936 3.367737 2.471003 15 H 2.769431 2.710925 1.096119 2.158802 3.834950 16 H 2.158802 1.096119 2.710926 2.769431 3.031650 6 7 8 9 10 6 H 0.000000 7 C 3.967164 0.000000 8 H 4.970239 1.094591 0.000000 9 H 4.238586 1.093362 1.780537 0.000000 10 C 3.459041 1.529389 2.201485 2.203196 0.000000 11 H 4.337918 2.201485 2.385531 2.979432 1.094591 12 H 3.473229 2.203196 2.979434 2.392218 1.093362 13 H 2.471003 3.649929 4.363230 4.328587 2.405433 14 H 4.273522 2.405434 2.698778 2.636149 3.649929 15 H 3.031650 2.956651 3.411515 3.909961 2.307079 16 H 3.834950 2.307080 2.511026 3.152718 2.956655 11 12 13 14 15 11 H 0.000000 12 H 1.780537 0.000000 13 H 2.698775 2.636152 0.000000 14 H 4.363235 4.328582 4.927374 0.000000 15 H 2.511028 3.152719 1.778082 3.765296 0.000000 16 H 3.411525 3.909962 3.765297 1.778082 2.235650 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): 4.5605938 4.0164095 2.4931433 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 230.0764617402 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= 2.16D-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= 0.000406 0.000000 0.000334 Rot= 1.000000 0.000000 0.000231 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.603198553 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0119 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=19573683. 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= 9.03D-02 8.98D-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= 2.12D-02 6.10D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-04 1.57D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-07 5.69D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-10 1.86D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.70D-14 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.005210802 -0.002669612 -0.003788681 2 6 -0.041685014 -0.012145566 -0.014001864 3 6 -0.041685025 0.012145443 -0.014001981 4 6 -0.005210809 0.002669621 -0.003788710 5 1 0.001884057 0.000592541 0.002780693 6 1 0.001884053 -0.000592526 0.002780685 7 6 0.044894786 0.011697979 0.016329950 8 1 0.001109683 -0.000760253 -0.000315228 9 1 0.001230883 -0.000853319 0.000838136 10 6 0.044894761 -0.011697874 0.016330129 11 1 0.001109662 0.000760283 -0.000315226 12 1 0.001230898 0.000853296 0.000838154 13 1 -0.002601445 0.000966540 -0.001316226 14 1 -0.002601444 -0.000966548 -0.001316212 15 1 0.000377880 -0.000939403 -0.000526808 16 1 0.000377876 0.000939396 -0.000526810 ------------------------------------------------------------------- Cartesian Forces: Max 0.044894786 RMS 0.013808389 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= -0.0000072932 Current lowest Hessian eigenvalue = 0.0014212983 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006379 at pt 19 Maximum DWI gradient std dev = 0.002452953 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 3.15620 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284493 0.671913 -0.307311 2 6 0 0.191000 1.369582 0.426815 3 6 0 0.191002 -1.369581 0.426816 4 6 0 1.284494 -0.671911 -0.307310 5 1 0 1.948242 1.237074 -0.959436 6 1 0 1.948245 -1.237072 -0.959433 7 6 0 -1.368093 0.769605 -0.141415 8 1 0 -2.122576 1.188976 0.532790 9 1 0 -1.523594 1.191659 -1.138788 10 6 0 -1.368091 -0.769608 -0.141418 11 1 0 -2.122575 -1.188985 0.532781 12 1 0 -1.523584 -1.191658 -1.138794 13 1 0 0.229580 -2.458636 0.330516 14 1 0 0.229575 2.458637 0.330512 15 1 0 0.189517 -1.122646 1.495828 16 1 0 0.189517 1.122650 1.495827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490439 0.000000 3 C 2.429478 2.739164 0.000000 4 C 1.343824 2.429478 1.490439 0.000000 5 H 1.088686 2.242130 3.435730 2.123688 0.000000 6 H 2.123688 3.435730 2.242130 1.088686 2.474146 7 C 2.659563 1.764548 2.707357 3.023526 3.447574 8 H 3.547004 2.323033 3.451100 3.972001 4.335967 9 H 2.974363 2.328648 3.457009 3.471254 3.476762 10 C 3.023525 2.707358 1.764548 2.659562 3.961564 11 H 3.972002 3.451105 2.323033 3.547004 4.968302 12 H 3.471247 3.457005 2.328648 2.974358 4.240813 13 H 3.364521 3.829624 1.093985 2.170726 4.275050 14 H 2.170726 1.093985 3.829624 3.364521 2.471841 15 H 2.769608 2.711825 1.097162 2.157184 3.832716 16 H 2.157184 1.097162 2.711826 2.769608 3.022337 6 7 8 9 10 6 H 0.000000 7 C 3.961566 0.000000 8 H 4.968301 1.095293 0.000000 9 H 4.240821 1.094104 1.775657 0.000000 10 C 3.447572 1.539213 2.204508 2.205787 0.000000 11 H 4.335965 2.204508 2.377961 2.969914 1.095293 12 H 3.476756 2.205787 2.969916 2.383318 1.094104 13 H 2.471841 3.632743 4.344954 4.307799 2.372359 14 H 4.275050 2.372360 2.680591 2.614895 3.632743 15 H 3.022338 2.947428 3.408345 3.902815 2.287215 16 H 3.832716 2.287215 2.505517 3.143360 2.947432 11 12 13 14 15 11 H 0.000000 12 H 1.775657 0.000000 13 H 2.680589 2.614898 0.000000 14 H 4.344959 4.307794 4.917274 0.000000 15 H 2.505520 3.143360 1.773253 3.766319 0.000000 16 H 3.408355 3.902816 3.766320 1.773253 2.245296 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): 4.5845375 4.0797882 2.5166089 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 230.9183339995 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= 2.13D-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= 0.000456 0.000000 0.000363 Rot= 1.000000 0.000000 0.000258 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.611191354 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0118 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=19573683. 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= 8.82D-02 8.65D-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= 2.04D-02 5.97D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-04 1.74D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-10 1.96D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.63D-14 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.006021964 -0.002073487 -0.003451401 2 6 -0.038865851 -0.011247162 -0.013705795 3 6 -0.038865854 0.011247043 -0.013705898 4 6 -0.006021969 0.002073494 -0.003451428 5 1 0.001780497 0.000596243 0.002880251 6 1 0.001780494 -0.000596229 0.002880243 7 6 0.042792887 0.009882076 0.015623018 8 1 0.001347080 -0.000689521 -0.000174920 9 1 0.001493999 -0.000834186 0.000857441 10 6 0.042792852 -0.009881971 0.015623184 11 1 0.001347063 0.000689550 -0.000174915 12 1 0.001494008 0.000834166 0.000857457 13 1 -0.002630369 0.000911602 -0.001391980 14 1 -0.002630369 -0.000911610 -0.001391965 15 1 0.000103750 -0.000886149 -0.000636646 16 1 0.000103746 0.000886141 -0.000636648 ------------------------------------------------------------------- Cartesian Forces: Max 0.042792887 RMS 0.013036866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006774 at pt 19 Maximum DWI gradient std dev = 0.002380593 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 3.44312 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281381 0.670992 -0.308866 2 6 0 0.173010 1.364420 0.420279 3 6 0 0.173013 -1.364419 0.420280 4 6 0 1.281383 -0.670990 -0.308865 5 1 0 1.958469 1.240727 -0.942989 6 1 0 1.958472 -1.240725 -0.942987 7 6 0 -1.348017 0.773907 -0.134085 8 1 0 -2.114567 1.185345 0.532311 9 1 0 -1.514520 1.187016 -1.134108 10 6 0 -1.348015 -0.773910 -0.134088 11 1 0 -2.114566 -1.185354 0.532303 12 1 0 -1.514511 -1.187016 -1.134114 13 1 0 0.214506 -2.453656 0.322329 14 1 0 0.214501 2.453657 0.322326 15 1 0 0.189492 -1.127547 1.492429 16 1 0 0.189492 1.127551 1.492428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496990 0.000000 3 C 2.429616 2.728839 0.000000 4 C 1.341983 2.429616 1.496990 0.000000 5 H 1.088650 2.249814 3.439934 2.124905 0.000000 6 H 2.124905 3.439934 2.249814 1.088650 2.481452 7 C 2.637210 1.723238 2.682031 3.005332 3.435855 8 H 3.536184 2.297309 3.427371 3.960560 4.332344 9 H 2.960468 2.301163 3.431284 3.456919 3.478659 10 C 3.005331 2.682032 1.723238 2.637209 3.955492 11 H 3.960561 3.427375 2.297309 3.536184 4.965075 12 H 3.456912 3.431281 2.301162 2.960463 4.241705 13 H 3.361556 3.819558 1.094419 2.171297 4.276787 14 H 2.171297 1.094419 3.819558 3.361556 2.472579 15 H 2.769771 2.712873 1.098127 2.155303 3.830048 16 H 2.155302 1.098127 2.712874 2.769771 3.012200 6 7 8 9 10 6 H 0.000000 7 C 3.955495 0.000000 8 H 4.965075 1.095885 0.000000 9 H 4.241713 1.094727 1.771161 0.000000 10 C 3.435853 1.547817 2.206892 2.207486 0.000000 11 H 4.332342 2.206892 2.370700 2.960595 1.095885 12 H 3.478653 2.207486 2.960597 2.374032 1.094727 13 H 2.472579 3.614825 4.325622 4.285468 2.339088 14 H 4.276787 2.339088 2.660313 2.591349 3.614825 15 H 3.012200 2.936837 3.402938 3.893528 2.265953 16 H 3.830048 2.265953 2.496768 3.131435 2.936841 11 12 13 14 15 11 H 0.000000 12 H 1.771161 0.000000 13 H 2.660311 2.591351 0.000000 14 H 4.325626 4.285463 4.907313 0.000000 15 H 2.496771 3.131435 1.768707 3.767597 0.000000 16 H 3.402947 3.893529 3.767598 1.768707 2.255098 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): 4.6094703 4.1463832 2.5407527 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 231.8300709425 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= 2.10D-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= 0.000504 0.000000 0.000400 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.618636096 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0117 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=19573683. 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 8.38D-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= 1.96D-02 5.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-04 1.84D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 5.31D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.20D-10 1.80D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.64D-14 4.49D-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 -0.006653213 -0.001528197 -0.003033196 2 6 -0.034589215 -0.009824500 -0.012855715 3 6 -0.034589207 0.009824387 -0.012855802 4 6 -0.006653216 0.001528201 -0.003033222 5 1 0.001621156 0.000565612 0.002903167 6 1 0.001621154 -0.000565599 0.002903160 7 6 0.039160091 0.007700622 0.014325650 8 1 0.001487265 -0.000606897 -0.000049529 9 1 0.001651445 -0.000804307 0.000827129 10 6 0.039160046 -0.007700521 0.014325798 11 1 0.001487252 0.000606924 -0.000049522 12 1 0.001651449 0.000804290 0.000827145 13 1 -0.002561195 0.000814133 -0.001429434 14 1 -0.002561195 -0.000814142 -0.001429420 15 1 -0.000116308 -0.000841188 -0.000688104 16 1 -0.000116311 0.000841180 -0.000688106 ------------------------------------------------------------------- Cartesian Forces: Max 0.039160091 RMS 0.011797808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007302 at pt 19 Maximum DWI gradient std dev = 0.002499073 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 3.73003 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277600 0.670238 -0.310359 2 6 0 0.155518 1.359542 0.413560 3 6 0 0.155521 -1.359541 0.413562 4 6 0 1.277602 -0.670235 -0.310357 5 1 0 1.968840 1.244561 -0.924704 6 1 0 1.968843 -1.244559 -0.924702 7 6 0 -1.327871 0.777474 -0.126721 8 1 0 -2.105013 1.181814 0.532479 9 1 0 -1.503707 1.182020 -1.129186 10 6 0 -1.327868 -0.777477 -0.126724 11 1 0 -2.105012 -1.181822 0.532471 12 1 0 -1.503698 -1.182020 -1.129192 13 1 0 0.198391 -2.448845 0.313019 14 1 0 0.198386 2.448846 0.313016 15 1 0 0.188278 -1.132833 1.488437 16 1 0 0.188278 1.132836 1.488436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502753 0.000000 3 C 2.429635 2.719083 0.000000 4 C 1.340473 2.429635 1.502753 0.000000 5 H 1.088614 2.256614 3.443898 2.126424 0.000000 6 H 2.126424 3.443898 2.256614 1.088614 2.489120 7 C 2.614135 1.682602 2.656914 2.986315 3.423923 8 H 3.523374 2.270624 3.403328 3.947473 4.327078 9 H 2.944159 2.272578 3.404797 3.440496 3.479124 10 C 2.986313 2.656915 1.682602 2.614134 3.948886 11 H 3.947475 3.403332 2.270624 3.523373 4.960541 12 H 3.440489 3.404794 2.272577 2.944154 4.241300 13 H 3.358864 3.809955 1.094773 2.171807 4.278749 14 H 2.171807 1.094773 3.809955 3.358864 2.473208 15 H 2.770082 2.714473 1.099012 2.153203 3.826964 16 H 2.153203 1.099012 2.714475 2.770082 3.001022 6 7 8 9 10 6 H 0.000000 7 C 3.948888 0.000000 8 H 4.960541 1.096351 0.000000 9 H 4.241309 1.095223 1.767117 0.000000 10 C 3.423921 1.554952 2.208467 2.208050 0.000000 11 H 4.327076 2.208467 2.363636 2.951343 1.096351 12 H 3.479118 2.208049 2.951346 2.364040 1.095223 13 H 2.473208 3.596106 4.305289 4.261487 2.305712 14 H 4.278749 2.305712 2.638026 2.565524 3.596107 15 H 3.001022 2.925186 3.395678 3.882436 2.243595 16 H 3.826964 2.243596 2.485043 3.117239 2.925190 11 12 13 14 15 11 H 0.000000 12 H 1.767117 0.000000 13 H 2.638024 2.565526 0.000000 14 H 4.305294 4.261483 4.897690 0.000000 15 H 2.485046 3.117240 1.764539 3.769634 0.000000 16 H 3.395687 3.882437 3.769635 1.764539 2.265669 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): 4.6352623 4.2165560 2.5656342 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 232.8145904665 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= 2.06D-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= 0.000554 0.000000 0.000444 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.625252831 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0115 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=19573683. 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= 8.52D-02 8.31D-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= 1.90D-02 5.70D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-04 1.98D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.61D-07 5.24D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-10 1.81D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.68D-14 4.70D-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 -0.007001154 -0.001040489 -0.002540804 2 6 -0.028824026 -0.007829122 -0.011385729 3 6 -0.028824006 0.007829019 -0.011385795 4 6 -0.007001155 0.001040491 -0.002540827 5 1 0.001408691 0.000491913 0.002830956 6 1 0.001408689 -0.000491900 0.002830950 7 6 0.033869603 0.005226264 0.012399647 8 1 0.001500722 -0.000517557 0.000047315 9 1 0.001673162 -0.000762830 0.000742807 10 6 0.033869549 -0.005226171 0.012399772 11 1 0.001500712 0.000517582 0.000047324 12 1 0.001673161 0.000762816 0.000742822 13 1 -0.002371638 0.000670748 -0.001421109 14 1 -0.002371638 -0.000670756 -0.001421096 15 1 -0.000255334 -0.000813820 -0.000673116 16 1 -0.000255338 0.000813812 -0.000673118 ------------------------------------------------------------------- Cartesian Forces: Max 0.033869603 RMS 0.010067467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007896 at pt 19 Maximum DWI gradient std dev = 0.002936930 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28690 NET REACTION COORDINATE UP TO THIS POINT = 4.01693 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272941 0.669624 -0.311793 2 6 0 0.138738 1.355178 0.406660 3 6 0 0.138740 -1.355177 0.406661 4 6 0 1.272942 -0.669622 -0.311792 5 1 0 1.979602 1.248506 -0.903856 6 1 0 1.979604 -1.248503 -0.903854 7 6 0 -1.307680 0.780086 -0.119336 8 1 0 -2.093980 1.178270 0.533257 9 1 0 -1.491148 1.176398 -1.124114 10 6 0 -1.307677 -0.780089 -0.119339 11 1 0 -2.093979 -1.178278 0.533248 12 1 0 -1.491139 -1.176397 -1.124120 13 1 0 0.181064 -2.444387 0.302086 14 1 0 0.181060 2.444388 0.302083 15 1 0 0.186125 -1.139087 1.483998 16 1 0 0.186125 1.139091 1.483997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507507 0.000000 3 C 2.429487 2.710355 0.000000 4 C 1.339245 2.429487 1.507507 0.000000 5 H 1.088582 2.262213 3.447519 2.128173 0.000000 6 H 2.128173 3.447520 2.262213 1.088582 2.497009 7 C 2.590144 1.643023 2.632138 2.966193 3.411907 8 H 3.508416 2.243290 3.379263 3.932553 4.320219 9 H 2.925213 2.243158 3.377674 3.421674 3.478479 10 C 2.966192 2.632139 1.643023 2.590143 3.941683 11 H 3.932555 3.379267 2.243290 3.508416 4.954655 12 H 3.421667 3.377670 2.243158 2.925208 4.239659 13 H 3.356502 3.801240 1.095037 2.172288 4.280945 14 H 2.172288 1.095037 3.801239 3.356502 2.473696 15 H 2.770825 2.717400 1.099816 2.150914 3.823481 16 H 2.150914 1.099816 2.717401 2.770825 2.988373 6 7 8 9 10 6 H 0.000000 7 C 3.941685 0.000000 8 H 4.954655 1.096675 0.000000 9 H 4.239668 1.095583 1.763601 0.000000 10 C 3.411905 1.560175 2.208919 2.207051 0.000000 11 H 4.320217 2.208919 2.356548 2.941897 1.096675 12 H 3.478473 2.207051 2.941900 2.352795 1.095583 13 H 2.473696 3.576476 4.284030 4.235614 2.272408 14 H 4.280945 2.272408 2.613867 2.537344 3.576477 15 H 2.988373 2.912965 3.387172 3.870009 2.220589 16 H 3.823481 2.220589 2.470693 3.101110 2.912968 11 12 13 14 15 11 H 0.000000 12 H 1.763601 0.000000 13 H 2.613865 2.537346 0.000000 14 H 4.284034 4.235609 4.888775 0.000000 15 H 2.470696 3.101110 1.760894 3.773360 0.000000 16 H 3.387181 3.870010 3.773361 1.760894 2.278178 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): 4.6615936 4.2908662 2.5912986 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 233.8743695732 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= 2.01D-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= 0.000615 0.000000 0.000500 Rot= 1.000000 0.000000 0.000374 0.000000 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.630747353 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0113 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=19573655. 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= 8.42D-02 7.87D-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= 1.85D-02 5.57D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-04 1.72D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-10 1.48D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.70D-14 4.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.006908644 -0.000606786 -0.001969066 2 6 -0.021612023 -0.005230084 -0.009251680 3 6 -0.021611992 0.005229997 -0.009251724 4 6 -0.006908643 0.000606786 -0.001969084 5 1 0.001140736 0.000362040 0.002633304 6 1 0.001140735 -0.000362027 0.002633300 7 6 0.026816665 0.002594753 0.009826616 8 1 0.001357712 -0.000424761 0.000101835 9 1 0.001529305 -0.000702677 0.000602954 10 6 0.026816607 -0.002594673 0.009826714 11 1 0.001357704 0.000424782 0.000101846 12 1 0.001529301 0.000702667 0.000602967 13 1 -0.002033430 0.000480238 -0.001355754 14 1 -0.002033431 -0.000480246 -0.001355743 15 1 -0.000290299 -0.000809960 -0.000588241 16 1 -0.000290302 0.000809951 -0.000588243 ------------------------------------------------------------------- Cartesian Forces: Max 0.026816665 RMS 0.007840375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008391 at pt 19 Maximum DWI gradient std dev = 0.004026359 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28685 NET REACTION COORDINATE UP TO THIS POINT = 4.30378 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267015 0.669135 -0.313146 2 6 0 0.123110 1.351865 0.399558 3 6 0 0.123112 -1.351864 0.399559 4 6 0 1.267016 -0.669133 -0.313145 5 1 0 1.991287 1.252340 -0.879088 6 1 0 1.991290 -1.252337 -0.879086 7 6 0 -1.287559 0.781325 -0.111957 8 1 0 -2.081596 1.174498 0.534554 9 1 0 -1.476802 1.169653 -1.119014 10 6 0 -1.287556 -0.781327 -0.111960 11 1 0 -2.081595 -1.174506 0.534546 12 1 0 -1.476793 -1.169653 -1.119020 13 1 0 0.162326 -2.440708 0.288427 14 1 0 0.162321 2.440709 0.288424 15 1 0 0.183510 -1.147625 1.479300 16 1 0 0.183510 1.147628 1.479299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510823 0.000000 3 C 2.429177 2.703729 0.000000 4 C 1.338268 2.429177 1.510823 0.000000 5 H 1.088572 2.266038 3.450637 2.130004 0.000000 6 H 2.130004 3.450637 2.266038 1.088572 2.504677 7 C 2.564938 1.605350 2.608090 2.944513 3.400173 8 H 3.491015 2.215945 3.355811 3.915454 4.311940 9 H 2.903183 2.213364 3.350200 3.399868 3.477362 10 C 2.944512 2.608091 1.605350 2.564937 3.933840 11 H 3.915455 3.355816 2.215945 3.491015 4.947354 12 H 3.399861 3.350197 2.213363 2.903178 4.236885 13 H 3.354602 3.794404 1.095203 2.172719 4.283316 14 H 2.172719 1.095203 3.794404 3.354602 2.473949 15 H 2.772627 2.723406 1.100546 2.148441 3.819670 16 H 2.148441 1.100546 2.723407 2.772627 2.973384 6 7 8 9 10 6 H 0.000000 7 C 3.933842 0.000000 8 H 4.947354 1.096840 0.000000 9 H 4.236893 1.095800 1.760707 0.000000 10 C 3.400171 1.562652 2.207653 2.203701 0.000000 11 H 4.311938 2.207654 2.349004 2.931744 1.096840 12 H 3.477356 2.203701 2.931747 2.339307 1.095800 13 H 2.473949 3.555836 4.262099 4.207416 2.239646 14 H 4.283316 2.239646 2.588250 2.506629 3.555836 15 H 2.973385 2.901204 3.378684 3.857156 2.197798 16 H 3.819670 2.197798 2.454378 3.083562 2.901208 11 12 13 14 15 11 H 0.000000 12 H 1.760707 0.000000 13 H 2.588248 2.506631 0.000000 14 H 4.262103 4.207411 4.881417 0.000000 15 H 2.454381 3.083562 1.758036 3.780843 0.000000 16 H 3.378693 3.857157 3.780844 1.758036 2.295252 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): 4.6874822 4.3701144 2.6176156 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 235.0058724167 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= 1.96D-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= 0.000706 0.000000 0.000567 Rot= 1.000000 0.000000 0.000443 0.000000 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.634832840 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0109 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=19573655. 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 7.21D-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= 1.81D-02 5.47D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.86D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-07 5.64D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-10 1.41D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.61D-14 3.84D-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 -0.006102402 -0.000218742 -0.001296283 2 6 -0.013241435 -0.002080136 -0.006484160 3 6 -0.013241400 0.002080071 -0.006484184 4 6 -0.006102400 0.000218739 -0.001296295 5 1 0.000802108 0.000155469 0.002256276 6 1 0.000802107 -0.000155457 0.002256274 7 6 0.018040056 0.000137940 0.006664813 8 1 0.001030054 -0.000327406 0.000100942 9 1 0.001189373 -0.000604908 0.000412661 10 6 0.018040004 -0.000137882 0.006664884 11 1 0.001030050 0.000327423 0.000100953 12 1 0.001189366 0.000604901 0.000412672 13 1 -0.001512067 0.000250350 -0.001214272 14 1 -0.001512069 -0.000250355 -0.001214262 15 1 -0.000205671 -0.000829611 -0.000440008 16 1 -0.000205674 0.000829603 -0.000440010 ------------------------------------------------------------------- Cartesian Forces: Max 0.018040056 RMS 0.005180858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008353 at pt 28 Maximum DWI gradient std dev = 0.006856135 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28665 NET REACTION COORDINATE UP TO THIS POINT = 4.59042 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259118 0.668771 -0.314203 2 6 0 0.109803 1.351254 0.392161 3 6 0 0.109805 -1.351253 0.392162 4 6 0 1.259119 -0.668769 -0.314202 5 1 0 2.005104 1.255147 -0.847874 6 1 0 2.005106 -1.255144 -0.847872 7 6 0 -1.268121 0.780428 -0.104647 8 1 0 -2.068535 1.170079 0.536091 9 1 0 -1.460949 1.160854 -1.114114 10 6 0 -1.268118 -0.780431 -0.104650 11 1 0 -2.068534 -1.170087 0.536083 12 1 0 -1.460940 -1.160853 -1.114120 13 1 0 0.142404 -2.439118 0.269016 14 1 0 0.142399 2.439119 0.269013 15 1 0 0.181726 -1.162348 1.474678 16 1 0 0.181726 1.162351 1.474678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511839 0.000000 3 C 2.429067 2.702507 0.000000 4 C 1.337540 2.429067 1.511839 0.000000 5 H 1.088639 2.266955 3.452994 2.131373 0.000000 6 H 2.131373 3.452994 2.266955 1.088639 2.510291 7 C 2.538369 1.572048 2.586419 2.920792 3.389947 8 H 3.470963 2.190592 3.335116 3.895849 4.303153 9 H 2.877632 2.184577 3.323675 3.374337 3.477541 10 C 2.920791 2.586420 1.572048 2.538368 3.925550 11 H 3.895850 3.335120 2.190593 3.470962 4.938787 12 H 3.374330 3.323672 2.184577 2.877627 4.233367 13 H 3.353531 3.792512 1.095298 2.172863 4.285404 14 H 2.172863 1.095299 3.792512 3.353531 2.473639 15 H 2.777385 2.737738 1.101226 2.145808 3.816181 16 H 2.145807 1.101226 2.737739 2.777385 2.954245 6 7 8 9 10 6 H 0.000000 7 C 3.925551 0.000000 8 H 4.938786 1.096830 0.000000 9 H 4.233375 1.095870 1.758529 0.000000 10 C 3.389946 1.560859 2.203566 2.196540 0.000000 11 H 4.303151 2.203566 2.340166 2.919862 1.096830 12 H 3.477535 2.196540 2.919865 2.321707 1.095870 13 H 2.473639 3.534782 4.240977 4.176552 2.209173 14 H 4.285404 2.209173 2.563205 2.473404 3.534782 15 H 2.954246 2.893216 3.374142 3.846751 2.177656 16 H 3.816180 2.177656 2.438170 3.065979 2.893220 11 12 13 14 15 11 H 0.000000 12 H 1.758529 0.000000 13 H 2.563203 2.473406 0.000000 14 H 4.240981 4.176548 4.878237 0.000000 15 H 2.438173 3.065979 1.756506 3.798123 0.000000 16 H 3.374151 3.846751 3.798124 1.756506 2.324698 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): 4.7087862 4.4544760 2.6431136 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 236.1593901333 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= 1.92D-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= 0.000870 0.000000 0.000609 Rot= 1.000000 0.000000 0.000546 0.000000 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.637308756 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0106 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=19573655. 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= 8.30D-02 6.81D-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= 1.78D-02 5.41D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.73D-05 1.55D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-07 5.54D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-10 1.39D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.38D-14 4.01D-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 -0.004060321 0.000131488 -0.000481837 2 6 -0.004844205 0.001215249 -0.003391933 3 6 -0.004844173 -0.001215284 -0.003391945 4 6 -0.004060319 -0.000131495 -0.000481840 5 1 0.000346017 -0.000149047 0.001604409 6 1 0.000346015 0.000149058 0.001604409 7 6 0.008216299 -0.001270583 0.003257765 8 1 0.000520277 -0.000211292 0.000046509 9 1 0.000638394 -0.000426024 0.000199671 10 6 0.008216269 0.001270613 0.003257810 11 1 0.000520275 0.000211304 0.000046517 12 1 0.000638387 0.000426020 0.000199679 13 1 -0.000793262 0.000028475 -0.000961546 14 1 -0.000793263 -0.000028476 -0.000961540 15 1 -0.000023194 -0.000848369 -0.000273063 16 1 -0.000023197 0.000848362 -0.000273065 ------------------------------------------------------------------- Cartesian Forces: Max 0.008216299 RMS 0.002405989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006474 at pt 28 Maximum DWI gradient std dev = 0.016367352 at pt 74 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28541 NET REACTION COORDINATE UP TO THIS POINT = 4.87583 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250051 0.668580 -0.313175 2 6 0 0.102480 1.359327 0.383848 3 6 0 0.102482 -1.359327 0.383849 4 6 0 1.250053 -0.668578 -0.313174 5 1 0 2.021968 1.252924 -0.811188 6 1 0 2.021971 -1.252921 -0.811186 7 6 0 -1.253816 0.777636 -0.097744 8 1 0 -2.058999 1.165366 0.537901 9 1 0 -1.448905 1.149963 -1.109767 10 6 0 -1.253813 -0.777639 -0.097746 11 1 0 -2.058998 -1.165373 0.537893 12 1 0 -1.448896 -1.149963 -1.109772 13 1 0 0.126252 -2.444443 0.234788 14 1 0 0.126247 2.444444 0.234785 15 1 0 0.184256 -1.196627 1.470604 16 1 0 0.184256 1.196630 1.470603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509932 0.000000 3 C 2.432111 2.718654 0.000000 4 C 1.337158 2.432111 1.509932 0.000000 5 H 1.088729 2.263596 3.454909 2.129798 0.000000 6 H 2.129798 3.454909 2.263596 1.088729 2.505845 7 C 2.515483 1.552364 2.576448 2.899535 3.386098 8 H 3.452672 2.175625 3.327132 3.877822 4.299070 9 H 2.854935 2.163681 3.306694 3.350526 3.485213 10 C 2.899534 2.576449 1.552364 2.515482 3.919557 11 H 3.877823 3.327136 2.175625 3.452672 4.931782 12 H 3.350519 3.306691 2.163680 2.854930 4.232010 13 H 3.354714 3.806765 1.095565 2.171840 4.284663 14 H 2.171840 1.095565 3.806765 3.354714 2.471344 15 H 2.792272 2.778602 1.101904 2.143974 3.818908 16 H 2.143973 1.101904 2.778603 2.792272 2.930345 6 7 8 9 10 6 H 0.000000 7 C 3.919559 0.000000 8 H 4.931781 1.096676 0.000000 9 H 4.232018 1.095846 1.757061 0.000000 10 C 3.386097 1.555275 2.197189 2.185840 0.000000 11 H 4.299068 2.197189 2.330739 2.906506 1.096676 12 H 3.485207 2.185840 2.906509 2.299925 1.095846 13 H 2.471344 3.520932 4.230594 4.148337 2.189383 14 H 4.284663 2.189383 2.550141 2.442254 3.520932 15 H 2.930346 2.902668 3.388383 3.851235 2.168713 16 H 3.818908 2.168713 2.429631 3.054129 2.902671 11 12 13 14 15 11 H 0.000000 12 H 1.757061 0.000000 13 H 2.550139 2.442256 0.000000 14 H 4.230597 4.148333 4.888887 0.000000 15 H 2.429633 3.054129 1.757171 3.845518 0.000000 16 H 3.388392 3.851236 3.845519 1.757171 2.393257 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): 4.7039874 4.5291317 2.6554418 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 236.9107190163 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= 1.92D-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= 0.001026 0.000000 0.000240 Rot= 1.000000 0.000000 0.000564 0.000000 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.638358532 A.U. after 10 cycles NFock= 10 Conv=0.67D-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=19573655. 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= 8.28D-02 6.81D-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= 1.78D-02 5.40D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.68D-05 1.55D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-07 5.46D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-10 1.35D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.18D-14 4.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000736951 0.000344324 0.000395931 2 6 -0.000220160 0.002683646 -0.001341656 3 6 -0.000220133 -0.002683654 -0.001341669 4 6 -0.000736954 -0.000344338 0.000395934 5 1 -0.000143814 -0.000369930 0.000693485 6 1 -0.000143820 0.000369941 0.000693487 7 6 0.001062285 -0.000372065 0.001004174 8 1 0.000079228 -0.000058560 0.000039389 9 1 0.000051830 -0.000150496 0.000076687 10 6 0.001062281 0.000372070 0.001004198 11 1 0.000079227 0.000058566 0.000039394 12 1 0.000051825 0.000150496 0.000076692 13 1 -0.000151019 0.000054508 -0.000570709 14 1 -0.000151018 -0.000054502 -0.000570708 15 1 0.000058598 -0.000731722 -0.000297315 16 1 0.000058595 0.000731719 -0.000297313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683654 RMS 0.000758393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001306 at pt 31 Maximum DWI gradient std dev = 0.058478574 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27476 NET REACTION COORDINATE UP TO THIS POINT = 5.15059 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248395 0.668586 -0.307322 2 6 0 0.101187 1.374528 0.373040 3 6 0 0.101190 -1.374527 0.373041 4 6 0 1.248396 -0.668584 -0.307321 5 1 0 2.035943 1.246059 -0.787545 6 1 0 2.035946 -1.246056 -0.787543 7 6 0 -1.251615 0.777327 -0.091601 8 1 0 -2.055686 1.163783 0.546060 9 1 0 -1.455543 1.143474 -1.104179 10 6 0 -1.251612 -0.777329 -0.091604 11 1 0 -2.055686 -1.163791 0.546053 12 1 0 -1.455534 -1.143475 -1.104184 13 1 0 0.120797 -2.454834 0.189478 14 1 0 0.120792 2.454835 0.189475 15 1 0 0.187965 -1.246786 1.464387 16 1 0 0.187965 1.246789 1.464386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509082 0.000000 3 C 2.439935 2.749054 0.000000 4 C 1.337170 2.439935 1.509082 0.000000 5 H 1.088266 2.259810 3.457991 2.125254 0.000000 6 H 2.125254 3.457991 2.259810 1.088266 2.492115 7 C 2.511654 1.550037 2.583882 2.896075 3.392947 8 H 3.448251 2.174041 3.335427 3.873344 4.304266 9 H 2.858632 2.158465 3.308463 3.351093 3.507315 10 C 2.896073 2.583883 1.550037 2.511653 3.922557 11 H 3.873345 3.335430 2.174041 3.448251 4.932270 12 H 3.351087 3.308460 2.158464 2.858628 4.242705 13 H 3.357684 3.833809 1.095967 2.170018 4.280067 14 H 2.170018 1.095967 3.833809 3.357684 2.466478 15 H 2.816401 2.840749 1.102218 2.144244 3.834123 16 H 2.144243 1.102218 2.840750 2.816401 2.913112 6 7 8 9 10 6 H 0.000000 7 C 3.922559 0.000000 8 H 4.932269 1.096582 0.000000 9 H 4.242713 1.095885 1.756097 0.000000 10 C 3.392945 1.554656 2.195693 2.180913 0.000000 11 H 4.304265 2.195694 2.327574 2.899467 1.096582 12 H 3.507310 2.180913 2.899470 2.286949 1.095885 13 H 2.466478 3.522695 4.237762 4.135967 2.185529 14 H 4.280067 2.185529 2.555587 2.424467 3.522695 15 H 2.913113 2.930960 3.418793 3.874532 2.171148 16 H 3.834123 2.171148 2.425733 3.051118 2.930963 11 12 13 14 15 11 H 0.000000 12 H 1.756097 0.000000 13 H 2.555585 2.424468 0.000000 14 H 4.237765 4.135963 4.909669 0.000000 15 H 2.425736 3.051118 1.757636 3.915598 0.000000 16 H 3.418801 3.874532 3.915599 1.757636 2.493576 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): 4.6694071 4.5528985 2.6395049 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 236.7385333453 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= 1.98D-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= 0.000365 0.000000 -0.000568 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.638800286 A.U. after 10 cycles NFock= 10 Conv=0.74D-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=19573655. 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 6.77D-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= 1.78D-02 5.39D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.69D-05 1.55D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.42D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.16D-14 4.59D-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 0.000203360 0.000157049 0.000616039 2 6 -0.000034698 0.001508840 -0.000903887 3 6 -0.000034674 -0.001508838 -0.000903898 4 6 0.000203352 -0.000157066 0.000616040 5 1 -0.000014395 -0.000126355 0.000252181 6 1 -0.000014402 0.000126365 0.000252184 7 6 -0.000046427 0.000086813 0.000578577 8 1 0.000026613 -0.000010881 0.000088793 9 1 -0.000093841 -0.000044306 0.000090245 10 6 -0.000046427 -0.000086817 0.000578588 11 1 0.000026613 0.000010885 0.000088796 12 1 -0.000093844 0.000044306 0.000090249 13 1 -0.000037645 0.000275544 -0.000288452 14 1 -0.000037642 -0.000275536 -0.000288453 15 1 -0.000002971 -0.000445071 -0.000433504 16 1 -0.000002973 0.000445069 -0.000433499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508840 RMS 0.000434873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001126 at pt 36 Maximum DWI gradient std dev = 0.093504905 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28110 NET REACTION COORDINATE UP TO THIS POINT = 5.43169 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251428 0.668546 -0.299937 2 6 0 0.100042 1.387037 0.359745 3 6 0 0.100045 -1.387037 0.359746 4 6 0 1.251429 -0.668544 -0.299936 5 1 0 2.052465 1.241111 -0.763584 6 1 0 2.052468 -1.241107 -0.763583 7 6 0 -1.253641 0.777525 -0.084977 8 1 0 -2.051699 1.162974 0.560803 9 1 0 -1.472514 1.139520 -1.096009 10 6 0 -1.253639 -0.777527 -0.084979 11 1 0 -2.051698 -1.162981 0.560796 12 1 0 -1.472506 -1.139520 -1.096014 13 1 0 0.116857 -2.461607 0.144208 14 1 0 0.116852 2.461608 0.144206 15 1 0 0.190013 -1.293304 1.454276 16 1 0 0.190012 1.293306 1.454275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509006 0.000000 3 C 2.446688 2.774074 0.000000 4 C 1.337090 2.446688 1.509006 0.000000 5 H 1.088329 2.257237 3.461354 2.122123 0.000000 6 H 2.122123 3.461354 2.257237 1.088329 2.482218 7 C 2.516636 1.549756 2.591442 2.900465 3.406723 8 H 3.449055 2.172698 3.342601 3.873756 4.313266 9 H 2.876701 2.157179 3.312952 3.364921 3.542076 10 C 2.900464 2.591442 1.549756 2.516635 3.932649 11 H 3.873757 3.342604 2.172699 3.449055 4.937387 12 H 3.364915 3.312950 2.157178 2.876696 4.266536 13 H 3.358925 3.854712 1.096103 2.167855 4.275604 14 H 2.167855 1.096103 3.854712 3.358925 2.461767 15 H 2.837732 2.896605 1.102214 2.143407 3.848492 16 H 2.143406 1.102214 2.896606 2.837732 2.896611 6 7 8 9 10 6 H 0.000000 7 C 3.932650 0.000000 8 H 4.937387 1.096585 0.000000 9 H 4.266543 1.095962 1.755287 0.000000 10 C 3.406721 1.555052 2.195332 2.178338 0.000000 11 H 4.313265 2.195331 2.325956 2.895163 1.096585 12 H 3.542071 2.178338 2.895166 2.279040 1.095962 13 H 2.461767 3.524595 4.244264 4.127028 2.183326 14 H 4.275604 2.183326 2.561760 2.410837 3.524595 15 H 2.896612 2.956648 3.443380 3.896997 2.172432 16 H 3.848492 2.172432 2.416722 3.048212 2.956651 11 12 13 14 15 11 H 0.000000 12 H 1.755287 0.000000 13 H 2.561758 2.410838 0.000000 14 H 4.244267 4.127024 4.923215 0.000000 15 H 2.416724 3.048212 1.756862 3.977562 0.000000 16 H 3.443388 3.896997 3.977563 1.756861 2.586610 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): 4.6453414 4.5543932 2.6177627 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 236.4178878505 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= 2.01D-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= 0.000065 0.000000 -0.000356 Rot= 1.000000 0.000000 -0.000093 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.639044488 A.U. after 10 cycles NFock= 10 Conv=0.77D-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=19573655. 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= 8.30D-02 6.66D-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= 1.79D-02 5.40D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.74D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-10 1.49D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.24D-14 4.83D-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 0.000207123 0.000124567 0.000341143 2 6 -0.000000414 0.000698669 -0.000442317 3 6 -0.000000438 -0.000698680 -0.000442303 4 6 0.000207135 -0.000124532 0.000341132 5 1 -0.000050029 -0.000073881 0.000167091 6 1 -0.000050020 0.000073866 0.000167085 7 6 -0.000107115 0.000086103 0.000291643 8 1 0.000037489 -0.000013302 0.000038098 9 1 -0.000057138 -0.000029012 0.000105016 10 6 -0.000107125 -0.000086098 0.000291648 11 1 0.000037492 0.000013301 0.000038099 12 1 -0.000057138 0.000029008 0.000105015 13 1 -0.000016854 0.000282178 -0.000120113 14 1 -0.000016856 -0.000282186 -0.000120110 15 1 -0.000013053 -0.000212852 -0.000380564 16 1 -0.000013056 0.000212851 -0.000380563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698680 RMS 0.000232845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000818 at pt 39 Maximum DWI gradient std dev = 0.149036415 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28618 NET REACTION COORDINATE UP TO THIS POINT = 5.71787 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255470 0.668468 -0.292302 2 6 0 0.098837 1.398084 0.345570 3 6 0 0.098840 -1.398083 0.345571 4 6 0 1.255471 -0.668466 -0.292301 5 1 0 2.070092 1.237091 -0.737086 6 1 0 2.070094 -1.237087 -0.737084 7 6 0 -1.256543 0.777640 -0.078057 8 1 0 -2.046986 1.162200 0.577515 9 1 0 -1.492097 1.136124 -1.086631 10 6 0 -1.256540 -0.777643 -0.078059 11 1 0 -2.046985 -1.162207 0.577508 12 1 0 -1.492089 -1.136125 -1.086636 13 1 0 0.113009 -2.466216 0.099171 14 1 0 0.113004 2.466216 0.099169 15 1 0 0.191880 -1.337643 1.442196 16 1 0 0.191879 1.337646 1.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508979 0.000000 3 C 2.452612 2.796167 0.000000 4 C 1.336934 2.452613 1.508979 0.000000 5 H 1.088473 2.254752 3.464408 2.119572 0.000000 6 H 2.119572 3.464408 2.254752 1.088473 2.474178 7 C 2.523495 1.549666 2.598133 2.906431 3.422267 8 H 3.450589 2.171174 3.348644 3.874808 4.322512 9 H 2.898065 2.156593 3.317301 3.381810 3.580721 10 C 2.906429 2.598133 1.549666 2.523494 3.944610 11 H 3.874809 3.348647 2.171174 3.450589 4.943188 12 H 3.381804 3.317299 2.156593 2.898061 4.294585 13 H 3.359272 3.872173 1.096276 2.165728 4.271297 14 H 2.165728 1.096276 3.872173 3.359272 2.457695 15 H 2.857304 2.948805 1.102223 2.141846 3.860855 16 H 2.141845 1.102223 2.948806 2.857304 2.878725 6 7 8 9 10 6 H 0.000000 7 C 3.944611 0.000000 8 H 4.943187 1.096568 0.000000 9 H 4.294592 1.096001 1.754413 0.000000 10 C 3.422266 1.555283 2.194897 2.176054 0.000000 11 H 4.322512 2.194897 2.324407 2.891295 1.096568 12 H 3.580716 2.176054 2.891298 2.272249 1.096001 13 H 2.457695 3.525576 4.249681 4.118172 2.181365 14 H 4.271297 2.181365 2.568040 2.398252 3.525575 15 H 2.878726 2.980524 3.465460 3.917942 2.173177 16 H 3.860855 2.173177 2.406444 3.044889 2.980527 11 12 13 14 15 11 H 0.000000 12 H 1.754413 0.000000 13 H 2.568038 2.398253 0.000000 14 H 4.249684 4.118168 4.932432 0.000000 15 H 2.406446 3.044889 1.756022 4.034760 0.000000 16 H 3.465467 3.917943 4.034761 1.756021 2.675289 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): 4.6268161 4.5508990 2.5960692 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 236.1013414308 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= 2.04D-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= 0.000028 0.000000 -0.000197 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. 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) = -234.639143672 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=19573669. 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 6.49D-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= 1.80D-02 5.42D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.80D-05 1.51D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-07 5.40D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-10 1.55D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D-14 4.74D-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 0.000065494 0.000130370 0.000057752 2 6 0.000041689 0.000233624 0.000057058 3 6 0.000041708 -0.000233618 0.000057050 4 6 0.000065486 -0.000130390 0.000057758 5 1 -0.000131027 -0.000068163 0.000092187 6 1 -0.000131034 0.000068172 0.000092191 7 6 -0.000000149 0.000087907 0.000031235 8 1 0.000035852 -0.000015803 -0.000021959 9 1 0.000006688 -0.000020088 0.000092330 10 6 -0.000000145 -0.000087913 0.000031232 11 1 0.000035851 0.000015805 -0.000021960 12 1 0.000006687 0.000020091 0.000092332 13 1 -0.000001842 0.000285979 0.000026478 14 1 -0.000001839 -0.000285973 0.000026475 15 1 -0.000016710 -0.000086803 -0.000335081 16 1 -0.000016709 0.000086805 -0.000335078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335081 RMS 0.000118460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000974 at pt 95 Maximum DWI gradient std dev = 0.373482026 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28702 NET REACTION COORDINATE UP TO THIS POINT = 6.00489 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001251 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -234.543896 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.09525 -6.00489 2 -0.09515 -5.71787 3 -0.09490 -5.43169 4 -0.09445 -5.15059 5 -0.09341 -4.87583 6 -0.09094 -4.59042 7 -0.08685 -4.30378 8 -0.08136 -4.01693 9 -0.07474 -3.73003 10 -0.06729 -3.44312 11 -0.05930 -3.15620 12 -0.05102 -2.86927 13 -0.04271 -2.58235 14 -0.03459 -2.29543 15 -0.02690 -2.00850 16 -0.01987 -1.72157 17 -0.01372 -1.43464 18 -0.00861 -1.14771 19 -0.00469 -0.86078 20 -0.00199 -0.57386 21 -0.00047 -0.28697 22 0.00000 0.00000 23 -0.00039 0.28692 24 -0.00142 0.57379 25 -0.00290 0.86068 26 -0.00465 1.14758 27 -0.00655 1.43449 28 -0.00849 1.72140 29 -0.01041 2.00833 30 -0.01226 2.29526 31 -0.01401 2.58219 32 -0.01565 2.86913 33 -0.01716 3.15608 34 -0.01855 3.44302 35 -0.01981 3.72996 36 -0.02095 4.01690 37 -0.02198 4.30383 38 -0.02290 4.59077 39 -0.02373 4.87770 40 -0.02446 5.16464 41 -0.02512 5.45157 42 -0.02570 5.73851 43 -0.02622 6.02544 44 -0.02668 6.31238 45 -0.02708 6.59932 46 -0.02744 6.88625 47 -0.02777 7.17319 48 -0.02805 7.46012 49 -0.02831 7.74705 50 -0.02855 8.03397 51 -0.02875 8.32088 52 -0.02894 8.60779 53 -0.02911 8.89470 54 -0.02927 9.18160 55 -0.02942 9.46848 56 -0.02956 9.75535 57 -0.02969 10.04223 58 -0.02981 10.32914 59 -0.02993 10.61600 60 -0.03004 10.90282 61 -0.03015 11.18962 62 -0.03025 11.47640 63 -0.03034 11.76311 64 -0.03043 12.04969 65 -0.03051 12.33615 66 -0.03058 12.62258 67 -0.03064 12.90904 68 -0.03069 13.19551 69 -0.03074 13.48191 -------------------------------------------------------------------------- Total number of points: 68 Total number of gradient calculations: 81 Total number of Hessian calculations: 69 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255470 0.668468 -0.292302 2 6 0 0.098837 1.398084 0.345570 3 6 0 0.098840 -1.398083 0.345571 4 6 0 1.255471 -0.668466 -0.292301 5 1 0 2.070092 1.237091 -0.737086 6 1 0 2.070094 -1.237087 -0.737084 7 6 0 -1.256543 0.777640 -0.078057 8 1 0 -2.046986 1.162200 0.577515 9 1 0 -1.492097 1.136124 -1.086631 10 6 0 -1.256540 -0.777643 -0.078059 11 1 0 -2.046985 -1.162207 0.577508 12 1 0 -1.492089 -1.136125 -1.086636 13 1 0 0.113009 -2.466216 0.099171 14 1 0 0.113004 2.466216 0.099169 15 1 0 0.191880 -1.337643 1.442196 16 1 0 0.191879 1.337646 1.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508979 0.000000 3 C 2.452612 2.796167 0.000000 4 C 1.336934 2.452613 1.508979 0.000000 5 H 1.088473 2.254752 3.464408 2.119572 0.000000 6 H 2.119572 3.464408 2.254752 1.088473 2.474178 7 C 2.523495 1.549666 2.598133 2.906431 3.422267 8 H 3.450589 2.171174 3.348644 3.874808 4.322512 9 H 2.898065 2.156593 3.317301 3.381810 3.580721 10 C 2.906429 2.598133 1.549666 2.523494 3.944610 11 H 3.874809 3.348647 2.171174 3.450589 4.943188 12 H 3.381804 3.317299 2.156593 2.898061 4.294585 13 H 3.359272 3.872173 1.096276 2.165728 4.271297 14 H 2.165728 1.096276 3.872173 3.359272 2.457695 15 H 2.857304 2.948805 1.102223 2.141846 3.860855 16 H 2.141845 1.102223 2.948806 2.857304 2.878725 6 7 8 9 10 6 H 0.000000 7 C 3.944611 0.000000 8 H 4.943187 1.096568 0.000000 9 H 4.294592 1.096001 1.754413 0.000000 10 C 3.422266 1.555283 2.194897 2.176054 0.000000 11 H 4.322512 2.194897 2.324407 2.891295 1.096568 12 H 3.580716 2.176054 2.891298 2.272249 1.096001 13 H 2.457695 3.525576 4.249681 4.118172 2.181365 14 H 4.271297 2.181365 2.568040 2.398252 3.525575 15 H 2.878726 2.980524 3.465460 3.917942 2.173177 16 H 3.860855 2.173177 2.406444 3.044889 2.980527 11 12 13 14 15 11 H 0.000000 12 H 1.754413 0.000000 13 H 2.568038 2.398253 0.000000 14 H 4.249684 4.118168 4.932432 0.000000 15 H 2.406446 3.044889 1.756022 4.034760 0.000000 16 H 3.465467 3.917943 4.034761 1.756021 2.675289 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): 4.6268161 4.5508990 2.5960692 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17964 -10.17963 -10.17757 -10.17739 -10.17304 Alpha occ. eigenvalues -- -10.17218 -0.82194 -0.72994 -0.72993 -0.61393 Alpha occ. eigenvalues -- -0.58662 -0.49571 -0.48672 -0.46514 -0.39565 Alpha occ. eigenvalues -- -0.39454 -0.39064 -0.37149 -0.37046 -0.31788 Alpha occ. eigenvalues -- -0.31254 -0.29695 -0.23368 Alpha virt. eigenvalues -- 0.02871 0.08836 0.11432 0.13061 0.14759 Alpha virt. eigenvalues -- 0.15065 0.16926 0.18655 0.19179 0.20877 Alpha virt. eigenvalues -- 0.21354 0.23399 0.24740 0.25122 0.31210 Alpha virt. eigenvalues -- 0.36696 0.41724 0.50325 0.51582 0.54759 Alpha virt. eigenvalues -- 0.56717 0.58808 0.61785 0.62614 0.62999 Alpha virt. eigenvalues -- 0.64387 0.65817 0.69606 0.71045 0.72121 Alpha virt. eigenvalues -- 0.77866 0.82143 0.84995 0.85449 0.85987 Alpha virt. eigenvalues -- 0.86214 0.87881 0.88663 0.92514 0.92654 Alpha virt. eigenvalues -- 0.93721 0.94554 0.97846 0.98951 1.11737 Alpha virt. eigenvalues -- 1.14089 1.17753 1.35323 1.37732 1.39452 Alpha virt. eigenvalues -- 1.50117 1.52822 1.60661 1.66494 1.72773 Alpha virt. eigenvalues -- 1.72983 1.83124 1.88072 1.88291 1.89400 Alpha virt. eigenvalues -- 1.92166 1.97103 1.99912 2.06356 2.11706 Alpha virt. eigenvalues -- 2.17347 2.19327 2.21238 2.30493 2.30958 Alpha virt. eigenvalues -- 2.37456 2.38222 2.43794 2.47365 2.51184 Alpha virt. eigenvalues -- 2.57298 2.63405 2.66477 2.73405 2.87833 Alpha virt. eigenvalues -- 2.98398 4.11318 4.20023 4.24431 4.39971 Alpha virt. eigenvalues -- 4.46222 4.64288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871356 0.387404 -0.046124 0.696840 0.366998 -0.042729 2 C 0.387404 5.024983 -0.021919 -0.046124 -0.052613 0.006274 3 C -0.046124 -0.021919 5.024983 0.387404 0.006274 -0.052613 4 C 0.696840 -0.046124 0.387404 4.871356 -0.042729 0.366998 5 H 0.366998 -0.052613 0.006274 -0.042729 0.607335 -0.008319 6 H -0.042729 0.006274 -0.052613 0.366998 -0.008319 0.607335 7 C -0.038497 0.374267 -0.041907 -0.020437 0.003707 -0.000086 8 H 0.004496 -0.032352 0.002185 0.000694 -0.000151 0.000012 9 H -0.002408 -0.038090 0.002253 0.001693 0.000221 -0.000010 10 C -0.020437 -0.041907 0.374267 -0.038497 -0.000086 0.003707 11 H 0.000694 0.002185 -0.032352 0.004496 0.000012 -0.000151 12 H 0.001693 0.002253 -0.038091 -0.002408 -0.000010 0.000221 13 H 0.005020 0.000317 0.368529 -0.029751 -0.000147 -0.005571 14 H -0.029751 0.368529 0.000317 0.005020 -0.005571 -0.000147 15 H -0.010993 0.003139 0.368791 -0.036211 -0.000164 0.003704 16 H -0.036211 0.368791 0.003139 -0.010993 0.003704 -0.000164 7 8 9 10 11 12 1 C -0.038497 0.004496 -0.002408 -0.020437 0.000694 0.001693 2 C 0.374267 -0.032352 -0.038090 -0.041907 0.002185 0.002253 3 C -0.041907 0.002185 0.002253 0.374267 -0.032352 -0.038091 4 C -0.020437 0.000694 0.001693 -0.038497 0.004496 -0.002408 5 H 0.003707 -0.000151 0.000221 -0.000086 0.000012 -0.000010 6 H -0.000086 0.000012 -0.000010 0.003707 -0.000151 0.000221 7 C 5.009687 0.365219 0.377235 0.368938 -0.034392 -0.035052 8 H 0.365219 0.612338 -0.038741 -0.034392 -0.009681 0.004742 9 H 0.377235 -0.038741 0.601139 -0.035051 0.004742 -0.010794 10 C 0.368938 -0.034392 -0.035051 5.009687 0.365219 0.377235 11 H -0.034392 -0.009681 0.004742 0.365219 0.612338 -0.038741 12 H -0.035052 0.004742 -0.010794 0.377235 -0.038741 0.601139 13 H 0.004562 -0.000139 -0.000168 -0.030531 0.000017 -0.006921 14 H -0.030531 0.000017 -0.006921 0.004562 -0.000139 -0.000168 15 H -0.004410 0.000808 -0.000013 -0.039437 -0.005762 0.005808 16 H -0.039437 -0.005762 0.005808 -0.004410 0.000808 -0.000013 13 14 15 16 1 C 0.005020 -0.029751 -0.010993 -0.036211 2 C 0.000317 0.368529 0.003139 0.368791 3 C 0.368529 0.000317 0.368791 0.003139 4 C -0.029751 0.005020 -0.036211 -0.010993 5 H -0.000147 -0.005571 -0.000164 0.003704 6 H -0.005571 -0.000147 0.003704 -0.000164 7 C 0.004562 -0.030531 -0.004410 -0.039437 8 H -0.000139 0.000017 0.000808 -0.005762 9 H -0.000168 -0.006921 -0.000013 0.005808 10 C -0.030531 0.004562 -0.039437 -0.004410 11 H 0.000017 -0.000139 -0.005762 0.000808 12 H -0.006921 -0.000168 0.005808 -0.000013 13 H 0.600112 -0.000002 -0.039921 -0.000102 14 H -0.000002 0.600112 -0.000102 -0.039921 15 H -0.039921 -0.000102 0.605700 0.003755 16 H -0.000102 -0.039921 0.003755 0.605700 Mulliken charges: 1 1 C -0.107350 2 C -0.305137 3 C -0.305137 4 C -0.107349 5 H 0.121539 6 H 0.121539 7 C -0.258866 8 H 0.130706 9 H 0.139105 10 C -0.258866 11 H 0.130706 12 H 0.139105 13 H 0.134695 14 H 0.134695 15 H 0.145307 16 H 0.145307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014189 2 C -0.025134 3 C -0.025134 4 C 0.014190 7 C 0.010945 10 C 0.010945 APT charges: 1 1 C -0.507958 2 C -0.872702 3 C -0.872702 4 C -0.507957 5 H 0.515602 6 H 0.515602 7 C -0.869165 8 H 0.462777 9 H 0.410367 10 C -0.869165 11 H 0.462777 12 H 0.410367 13 H 0.492686 14 H 0.492686 15 H 0.368392 16 H 0.368392 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007644 2 C -0.011624 3 C -0.011624 4 C 0.007645 7 C 0.003979 10 C 0.003979 Electronic spatial extent (au): = 550.1689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2223 Y= 0.0000 Z= 0.0933 Tot= 0.2411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2243 YY= -36.7765 ZZ= -38.3276 XY= 0.0000 XZ= -0.8360 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4482 YY= 0.9996 ZZ= -0.5515 XY= 0.0000 XZ= -0.8360 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6479 YYY= 0.0000 ZZZ= 0.8519 XYY= 2.6328 XXY= 0.0000 XXZ= -2.3032 XZZ= -0.3486 YZZ= 0.0000 YYZ= -1.5199 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.6632 YYYY= -326.0308 ZZZZ= -89.2117 XXXY= 0.0000 XXXZ= 2.0536 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 12.8089 ZZZY= 0.0000 XXYY= -108.5137 XXZZ= -69.1625 YYZZ= -70.6214 XXYZ= 0.0000 YYXZ= 1.5879 ZZXY= 0.0000 N-N= 2.361013414308D+02 E-N=-1.014470322136D+03 KE= 2.322543771088D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.186 0.000 101.621 -6.458 0.000 69.447 This type of calculation cannot be archived. LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 5 hours 5 minutes 37.9 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Dec 2 20:21:53 2015.