Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/68037/Gau-14294.inp -scrdir=/home/scan-user-1/run/68037/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14295. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Dec-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3083189.cx1b/rwf ------------------------------------------------------------ # irc=(maxpoints=100,calcall) rb3lyp/6-31g geom=connectivity ------------------------------------------------------------ 1/10=4,14=-1,18=10,26=3,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,116=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=1/2; 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=10,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------ chair TS IRC 6-31G ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.98386 -1.22413 0.25561 C 1.43734 0.00005 -0.26936 H 1.32655 -2.15133 -0.20049 H 0.82674 -1.30611 1.32885 C 0.98377 1.22423 0.25554 H 1.83937 0.00004 -1.28273 H 1.32634 2.15143 -0.20064 H 0.82667 1.30627 1.32878 C -0.98389 1.22413 -0.25555 C -1.43733 -0.00008 0.26937 H -1.32653 2.15131 0.20064 H -0.82683 1.30618 -1.32879 C -0.98375 -1.22421 -0.25562 H -1.83929 -0.00013 1.28278 H -1.32633 -2.15145 0.20048 H -0.82665 -1.30616 -1.32887 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983860 -1.224131 0.255612 2 6 0 1.437336 0.000052 -0.269358 3 1 0 1.326548 -2.151330 -0.200489 4 1 0 0.826736 -1.306112 1.328851 5 6 0 0.983770 1.224226 0.255543 6 1 0 1.839374 0.000040 -1.282730 7 1 0 1.326338 2.151427 -0.200643 8 1 0 0.826672 1.306268 1.328777 9 6 0 -0.983891 1.224134 -0.255550 10 6 0 -1.437327 -0.000078 0.269374 11 1 0 -1.326526 2.151306 0.200639 12 1 0 -0.826832 1.306175 -1.328792 13 6 0 -0.983754 -1.224209 -0.255623 14 1 0 -1.839291 -0.000132 1.282776 15 1 0 -1.326327 -2.151446 0.200484 16 1 0 -0.826647 -1.306160 -1.328866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407074 0.000000 3 H 1.088651 2.155333 0.000000 4 H 1.087773 2.152480 1.817440 0.000000 5 C 2.448357 1.407070 3.423425 2.753046 0.000000 6 H 2.144060 1.090210 2.462241 3.090603 2.144055 7 H 3.423427 2.155332 4.302757 3.813598 1.088651 8 H 2.753055 2.152474 3.813596 2.612380 1.087769 9 C 3.182347 2.713099 4.090833 3.491539 2.032955 10 C 2.713050 2.924708 3.533789 2.820319 2.713084 11 H 4.090780 3.533797 5.070738 4.226481 2.489972 12 H 3.491617 2.820428 4.226636 4.076935 2.407304 13 C 2.032945 2.713057 2.489998 2.407310 3.182338 14 H 3.243982 3.625659 4.104907 2.969075 3.244061 15 H 2.489963 3.533770 2.683007 2.573613 4.090812 16 H 2.407329 2.820349 2.573674 3.130038 3.491535 6 7 8 9 10 6 H 0.000000 7 H 2.462232 0.000000 8 H 3.090593 1.817439 0.000000 9 C 3.244122 2.489989 2.407276 0.000000 10 C 3.625713 3.533799 2.820384 1.407069 0.000000 11 H 4.105028 2.683042 2.573528 1.088648 2.155332 12 H 2.969304 2.573580 3.129976 1.087771 2.152472 13 C 3.244039 4.090778 3.491601 2.448343 1.407070 14 H 4.484908 4.104990 2.969201 2.144058 1.090210 15 H 4.104933 5.070725 4.226610 3.423415 2.155331 16 H 2.969167 4.226481 4.076924 2.753020 2.152476 11 12 13 14 15 11 H 0.000000 12 H 1.817443 0.000000 13 C 3.423415 2.753027 0.000000 14 H 2.462242 3.090598 2.144057 0.000000 15 H 4.302752 3.813571 1.088650 2.462243 0.000000 16 H 3.813573 2.612335 1.087773 3.090604 1.817443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4753950 3.9426491 2.4043056 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9056516856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.505467055 A.U. after 13 cycles Convg = 0.4823D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D+02 7.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D+01 8.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-02 7.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-05 2.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-08 4.55D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-11 6.77D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-15 1.43D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 66.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18283 -10.18282 -10.18280 -10.18279 -10.16811 Alpha occ. eigenvalues -- -10.16811 -0.80652 -0.75356 -0.69804 -0.63522 Alpha occ. eigenvalues -- -0.55685 -0.54376 -0.47224 -0.45387 -0.43436 Alpha occ. eigenvalues -- -0.40678 -0.37416 -0.35989 -0.35799 -0.35352 Alpha occ. eigenvalues -- -0.33599 -0.25316 -0.19950 Alpha virt. eigenvalues -- -0.00265 0.04761 0.10967 0.11105 0.12954 Alpha virt. eigenvalues -- 0.14064 0.14948 0.15433 0.18819 0.18930 Alpha virt. eigenvalues -- 0.19791 0.19835 0.22206 0.31017 0.31527 Alpha virt. eigenvalues -- 0.35600 0.35808 0.52186 0.53342 0.54044 Alpha virt. eigenvalues -- 0.55086 0.57936 0.58708 0.61923 0.66406 Alpha virt. eigenvalues -- 0.66825 0.67384 0.68262 0.75741 0.75835 Alpha virt. eigenvalues -- 0.80365 0.82190 0.83384 0.85799 0.86428 Alpha virt. eigenvalues -- 0.88572 0.91687 0.95311 0.96662 0.98288 Alpha virt. eigenvalues -- 0.98901 0.99558 1.05783 1.13967 1.22432 Alpha virt. eigenvalues -- 1.23834 1.25238 1.29023 1.41604 1.51181 Alpha virt. eigenvalues -- 1.84638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103441 0.522632 0.359099 0.378873 -0.054973 -0.051072 2 C 0.522632 4.890132 -0.028872 -0.037780 0.522641 0.380893 3 H 0.359099 -0.028872 0.594002 -0.042273 0.005437 -0.007033 4 H 0.378873 -0.037780 -0.042273 0.588976 -0.007507 0.005258 5 C -0.054973 0.522641 0.005437 -0.007507 5.103438 -0.051072 6 H -0.051072 0.380893 -0.007033 0.005258 -0.051072 0.618057 7 H 0.005437 -0.028873 -0.000210 -0.000067 0.359101 -0.007034 8 H -0.007507 -0.037780 -0.000067 0.004516 0.378874 0.005258 9 C -0.022192 -0.039352 0.000543 -0.000283 0.136645 -0.000985 10 C -0.039355 -0.054102 0.002018 -0.007271 -0.039354 -0.000459 11 H 0.000543 0.002018 -0.000002 -0.000034 -0.009144 -0.000039 12 H -0.000283 -0.007269 -0.000034 0.000056 -0.021250 0.001401 13 C 0.136652 -0.039354 -0.009143 -0.021252 -0.022192 -0.000986 14 H -0.000986 -0.000459 -0.000039 0.001402 -0.000985 0.000027 15 H -0.009145 0.002018 -0.000464 -0.001998 0.000543 -0.000039 16 H -0.021250 -0.007270 -0.001998 0.002103 -0.000283 0.001402 7 8 9 10 11 12 1 C 0.005437 -0.007507 -0.022192 -0.039355 0.000543 -0.000283 2 C -0.028873 -0.037780 -0.039352 -0.054102 0.002018 -0.007269 3 H -0.000210 -0.000067 0.000543 0.002018 -0.000002 -0.000034 4 H -0.000067 0.004516 -0.000283 -0.007271 -0.000034 0.000056 5 C 0.359101 0.378874 0.136645 -0.039354 -0.009144 -0.021250 6 H -0.007034 0.005258 -0.000985 -0.000459 -0.000039 0.001401 7 H 0.594003 -0.042273 -0.009143 0.002018 -0.000463 -0.001998 8 H -0.042273 0.588973 -0.021252 -0.007271 -0.001999 0.002103 9 C -0.009143 -0.021252 5.103438 0.522640 0.359101 0.378873 10 C 0.002018 -0.007271 0.522640 4.890133 -0.028873 -0.037779 11 H -0.000463 -0.001999 0.359101 -0.028873 0.594002 -0.042272 12 H -0.001998 0.002103 0.378873 -0.037779 -0.042272 0.588971 13 C 0.000543 -0.000283 -0.054974 0.522634 0.005437 -0.007508 14 H -0.000039 0.001402 -0.051073 0.380893 -0.007033 0.005258 15 H -0.000002 -0.000034 0.005437 -0.028872 -0.000210 -0.000067 16 H -0.000034 0.000056 -0.007507 -0.037780 -0.000067 0.004516 13 14 15 16 1 C 0.136652 -0.000986 -0.009145 -0.021250 2 C -0.039354 -0.000459 0.002018 -0.007270 3 H -0.009143 -0.000039 -0.000464 -0.001998 4 H -0.021252 0.001402 -0.001998 0.002103 5 C -0.022192 -0.000985 0.000543 -0.000283 6 H -0.000986 0.000027 -0.000039 0.001402 7 H 0.000543 -0.000039 -0.000002 -0.000034 8 H -0.000283 0.001402 -0.000034 0.000056 9 C -0.054974 -0.051073 0.005437 -0.007507 10 C 0.522634 0.380893 -0.028872 -0.037780 11 H 0.005437 -0.007033 -0.000210 -0.000067 12 H -0.007508 0.005258 -0.000067 0.004516 13 C 5.103440 -0.051073 0.359100 0.378872 14 H -0.051073 0.618058 -0.007033 0.005258 15 H 0.359100 -0.007033 0.594001 -0.042272 16 H 0.378872 0.005258 -0.042272 0.588972 Mulliken atomic charges: 1 1 C -0.299916 2 C -0.039224 3 H 0.129035 4 H 0.137281 5 C -0.299919 6 H 0.106423 7 H 0.129034 8 H 0.137283 9 C -0.299918 10 C -0.039221 11 H 0.129035 12 H 0.137282 13 C -0.299914 14 H 0.106421 15 H 0.129037 16 H 0.137281 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033600 2 C 0.067199 5 C -0.033602 9 C -0.033600 10 C 0.067200 13 C -0.033597 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103544 2 C -0.179263 3 H 0.001760 4 H -0.020981 5 C 0.103535 6 H 0.010618 7 H 0.001760 8 H -0.020977 9 C 0.103543 10 C -0.179274 11 H 0.001760 12 H -0.020976 13 C 0.103545 14 H 0.010621 15 H 0.001762 16 H -0.020978 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084323 2 C -0.168644 3 H 0.000000 4 H 0.000000 5 C 0.084318 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.084328 10 C -0.168653 11 H 0.000000 12 H 0.000000 13 C 0.084329 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 580.9770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6122 YY= -35.5597 ZZ= -36.4982 XY= -0.0004 XZ= -1.7256 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3888 YY= 2.6637 ZZ= 1.7252 XY= -0.0004 XZ= -1.7256 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0004 XXZ= -0.0004 XZZ= -0.0002 YZZ= 0.0002 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.8173 YYYY= -322.0546 ZZZZ= -91.9923 XXXY= -0.0024 XXXZ= -10.9666 YYYX= -0.0007 YYYZ= -0.0005 ZZZX= -1.6438 ZZZY= -0.0001 XXYY= -113.8400 XXZZ= -75.0264 YYZZ= -71.0194 XXYZ= -0.0002 YYXZ= -3.2980 ZZXY= -0.0001 N-N= 2.289056516856D+02 E-N=-1.000681541049D+03 KE= 2.330647085664D+02 Exact polarizability: 71.104 0.000 76.816 -6.033 0.000 52.932 Approx polarizability: 124.284 0.000 122.170 -14.164 -0.001 76.189 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032383 0.000011182 -0.000057725 2 6 0.000102908 0.000000364 0.000124058 3 1 0.000031870 -0.000010811 0.000004775 4 1 0.000017864 -0.000000665 0.000000081 5 6 0.000032578 -0.000010487 -0.000055656 6 1 0.000000521 -0.000000443 0.000011363 7 1 0.000033233 0.000010687 0.000005459 8 1 0.000018524 0.000000900 0.000002833 9 6 -0.000031917 -0.000011106 0.000055346 10 6 -0.000102176 0.000002120 -0.000124587 11 1 -0.000033719 0.000012139 -0.000005304 12 1 -0.000018225 0.000001237 -0.000001307 13 6 -0.000030808 0.000007537 0.000058984 14 1 -0.000002094 -0.000000108 -0.000012415 15 1 -0.000033160 -0.000011556 -0.000005496 16 1 -0.000017782 -0.000000991 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124587 RMS 0.000039792 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 0.3210 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960124 -1.225970 0.251300 2 6 0 1.437336 0.003765 -0.269358 3 1 0 1.318581 -2.150092 -0.200713 4 1 0 0.832944 -1.307825 1.329913 5 6 0 1.007507 1.222389 0.259853 6 1 0 1.839374 0.000571 -1.282730 7 1 0 1.334307 2.152666 -0.200418 8 1 0 0.820461 1.304553 1.327714 9 6 0 -1.007627 1.222295 -0.259860 10 6 0 -1.437327 0.003635 0.269375 11 1 0 -1.334493 2.152544 0.200415 12 1 0 -0.820622 1.304461 -1.327730 13 6 0 -0.960018 -1.226046 -0.251311 14 1 0 -1.839290 0.000400 1.282777 15 1 0 -1.318362 -2.150207 0.200708 16 1 0 -0.832853 -1.307874 -1.329927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418121 0.000000 3 H 1.089407 2.158221 0.000000 4 H 1.089165 2.154815 1.813304 0.000000 5 C 2.448833 1.396375 3.417970 2.752723 0.000000 6 H 2.151914 1.090214 2.463197 3.090422 2.136448 7 H 3.429175 2.152473 4.302786 3.816841 1.088147 8 H 2.753493 2.150169 3.810353 2.612409 1.087227 9 C 3.182347 2.731803 4.097283 3.509499 2.081073 10 C 2.694444 2.924709 3.529100 2.828215 2.731787 11 H 4.084387 3.538499 5.070737 4.236473 2.520651 12 H 3.473828 2.812532 4.216668 4.076933 2.422645 13 C 1.984834 2.694452 2.459356 2.392001 3.182338 14 H 3.225624 3.625661 4.098476 2.975653 3.262496 15 H 2.459324 3.529084 2.667322 2.571542 4.097264 16 H 2.392019 2.828244 2.571599 3.138412 3.509495 6 7 8 9 10 6 H 0.000000 7 H 2.461301 0.000000 8 H 3.090789 1.821681 0.000000 9 C 3.262558 2.520670 2.422615 0.000000 10 C 3.625715 3.538501 2.812486 1.396374 0.000000 11 H 4.111464 2.698733 2.575600 1.088144 2.152472 12 H 2.962724 2.575656 3.121624 1.087230 2.150166 13 C 3.225679 4.084386 3.473811 2.448819 1.418117 14 H 4.484908 4.111427 2.962619 2.136450 1.090215 15 H 4.098503 5.070727 4.216643 3.417960 2.158218 16 H 2.975743 4.236473 4.076920 2.752697 2.154811 11 12 13 14 15 11 H 0.000000 12 H 1.821685 0.000000 13 C 3.429163 2.753466 0.000000 14 H 2.461311 3.090794 2.151910 0.000000 15 H 4.302781 3.810328 1.089406 2.463199 0.000000 16 H 3.816816 2.612364 1.089164 3.090423 1.813308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4753454 3.9417769 2.4039837 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9049035864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.506077635 A.U. after 12 cycles Convg = 0.4369D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D+02 7.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D+01 8.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-02 7.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-05 2.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-08 4.42D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-11 6.25D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 1.50D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 66.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006353241 -0.000582886 -0.001006663 2 6 0.000055269 0.000920202 -0.000038196 3 1 -0.000123255 0.000066785 0.000032010 4 1 0.000124356 -0.000022809 -0.000241309 5 6 0.006290184 -0.000326446 0.001339834 6 1 0.000034648 0.000010134 0.000017072 7 1 0.000254595 -0.000011214 0.000049281 8 1 -0.000117441 -0.000052915 -0.000280097 9 6 -0.006289640 -0.000327767 -0.001340091 10 6 -0.000054523 0.000921976 0.000037680 11 1 -0.000255038 -0.000009802 -0.000049122 12 1 0.000117719 -0.000052571 0.000281555 13 6 0.006354909 -0.000586090 0.001007950 14 1 -0.000036209 0.000010486 -0.000018114 15 1 0.000121904 0.000066071 -0.000032757 16 1 -0.000124236 -0.000023152 0.000240967 ------------------------------------------------------------------- Cartesian Forces: Max 0.006354909 RMS 0.001874257 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 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 = 0.32099 NET REACTION COORDINATE UP TO THIS POINT = 0.32099 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936473 -1.227969 0.246854 2 6 0 1.437407 0.007324 -0.269445 3 1 0 1.312166 -2.148572 -0.200373 4 1 0 0.837453 -1.309498 1.329486 5 6 0 1.031284 1.220870 0.264119 6 1 0 1.841579 0.000955 -1.281948 7 1 0 1.344919 2.153573 -0.199324 8 1 0 0.813422 1.302942 1.325335 9 6 0 -1.031400 1.220776 -0.264121 10 6 0 -1.437400 0.007195 0.269455 11 1 0 -1.345110 2.153453 0.199321 12 1 0 -0.813562 1.302859 -1.325341 13 6 0 -0.936364 -1.228049 -0.246861 14 1 0 -1.841545 0.000788 1.281968 15 1 0 -1.311970 -2.148691 0.200359 16 1 0 -0.837345 -1.309556 -1.329494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429493 0.000000 3 H 1.090260 2.160635 0.000000 4 H 1.090203 2.156513 1.808277 0.000000 5 C 2.450735 1.386478 3.412885 2.752334 0.000000 6 H 2.160256 1.090210 2.463849 3.089522 2.129576 7 H 3.435219 2.149384 4.302269 3.819377 1.087695 8 H 2.753865 2.147395 3.806504 2.612554 1.086452 9 C 3.182762 2.750909 4.104737 3.526256 2.129249 10 C 2.676082 2.924881 3.525362 2.834131 2.750897 11 H 4.079448 3.545139 5.072306 4.246514 2.553656 12 H 3.455360 2.803602 4.206738 4.074109 2.436506 13 C 1.936821 2.676088 2.430105 2.374432 3.182757 14 H 3.209158 3.627458 4.094261 2.982639 3.282950 15 H 2.430101 3.525364 2.654557 2.568888 4.104734 16 H 2.374439 2.834144 2.568902 3.142470 3.526249 6 7 8 9 10 6 H 0.000000 7 H 2.460184 0.000000 8 H 3.090339 1.825006 0.000000 9 C 3.282978 2.553664 2.436492 0.000000 10 C 3.627477 3.545136 2.803577 1.386477 0.000000 11 H 4.120970 2.719407 2.578864 1.087695 2.149386 12 H 2.957467 2.578889 3.110171 1.086453 2.147393 13 C 3.209178 4.079446 3.455353 2.450729 1.429492 14 H 4.487657 4.120954 2.957421 2.129577 1.090210 15 H 4.094275 5.072305 4.206736 3.412882 2.160636 16 H 2.982672 4.246507 4.074100 2.752318 2.156510 11 12 13 14 15 11 H 0.000000 12 H 1.825007 0.000000 13 C 3.435216 2.753851 0.000000 14 H 2.460191 3.090340 2.160257 0.000000 15 H 4.302271 3.806490 1.090260 2.463856 0.000000 16 H 3.819362 2.612526 1.090203 3.089523 1.808277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4751008 3.9385556 2.4022883 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9013234452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 22972053 trying DSYEV. SCF Done: E(RB3LYP) = -234.507852784 A.U. after 12 cycles Convg = 0.7492D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D+02 7.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D+01 7.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-02 6.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-05 2.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-08 4.07D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 1.55D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 66.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012107349 -0.001004627 -0.002107552 2 6 -0.000119751 0.001585240 -0.000266482 3 1 -0.000323677 0.000123843 0.000037732 4 1 0.000145752 -0.000047185 -0.000234402 5 6 0.011965334 -0.000592950 0.002509778 6 1 0.000096957 0.000007021 0.000027001 7 1 0.000497151 0.000012176 0.000078976 8 1 -0.000261523 -0.000083383 -0.000355123 9 6 -0.011964565 -0.000593841 -0.002509668 10 6 0.000118798 0.001585234 0.000265508 11 1 -0.000497243 0.000012165 -0.000078895 12 1 0.000261738 -0.000083269 0.000355534 13 6 0.012107502 -0.001004144 0.002108419 14 1 -0.000097308 0.000006952 -0.000027264 15 1 0.000323747 0.000124070 -0.000037777 16 1 -0.000145564 -0.000047302 0.000234215 ------------------------------------------------------------------- Cartesian Forces: Max 0.012107502 RMS 0.003565555 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 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 = 0.32092 NET REACTION COORDINATE UP TO THIS POINT = 0.64191 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912684 -1.229816 0.242368 2 6 0 1.437056 0.010528 -0.269948 3 1 0 1.304886 -2.146935 -0.199943 4 1 0 0.840270 -1.310740 1.328248 5 6 0 1.054876 1.219552 0.268531 6 1 0 1.844205 0.000984 -1.281226 7 1 0 1.357179 2.154301 -0.197517 8 1 0 0.806328 1.301328 1.322313 9 6 0 -1.054992 1.219456 -0.268533 10 6 0 -1.437051 0.010399 0.269956 11 1 0 -1.357372 2.154179 0.197515 12 1 0 -0.806464 1.301248 -1.322318 13 6 0 -0.912574 -1.229894 -0.242374 14 1 0 -1.844178 0.000816 1.281243 15 1 0 -1.304691 -2.147054 0.199930 16 1 0 -0.840160 -1.310799 -1.328256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440794 0.000000 3 H 1.091132 2.162642 0.000000 4 H 1.091297 2.157808 1.802903 0.000000 5 C 2.453632 1.377592 3.408110 2.751624 0.000000 6 H 2.168856 1.090204 2.464466 3.088343 2.123604 7 H 3.441413 2.146483 4.301555 3.821213 1.087356 8 H 2.753958 2.144592 3.802150 2.612296 1.085780 9 C 3.183033 2.769804 4.111729 3.541697 2.177150 10 C 2.657094 2.924379 3.520386 2.837531 2.769794 11 H 4.075118 3.552829 5.073971 4.256037 2.587955 12 H 3.436567 2.794069 4.196128 4.069363 2.449910 13 C 1.888529 2.657098 2.399978 2.354963 3.183029 14 H 3.192804 3.629433 4.089419 2.988084 3.303849 15 H 2.399974 3.520387 2.640036 2.563860 4.111727 16 H 2.354969 2.837540 2.563871 3.143383 3.541690 6 7 8 9 10 6 H 0.000000 7 H 2.459348 0.000000 8 H 3.089740 1.827808 0.000000 9 C 3.303871 2.587962 2.449899 0.000000 10 C 3.629448 3.552825 2.794048 1.377592 0.000000 11 H 4.131951 2.743143 2.583432 1.087356 2.146484 12 H 2.952697 2.583452 3.097607 1.085780 2.144591 13 C 3.192821 4.075116 3.436562 2.453627 1.440793 14 H 4.491148 4.131938 2.952660 2.123605 1.090204 15 H 4.089429 5.073969 4.196127 3.408107 2.162643 16 H 2.988110 4.256029 4.069355 2.751610 2.157806 11 12 13 14 15 11 H 0.000000 12 H 1.827809 0.000000 13 C 3.441410 2.753946 0.000000 14 H 2.459353 3.089741 2.168857 0.000000 15 H 4.301556 3.802138 1.091132 2.464473 0.000000 16 H 3.821199 2.612271 1.091297 3.088344 1.802904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4748812 3.9349489 2.4004786 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9188862522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.510631241 A.U. after 12 cycles Convg = 0.3160D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D+01 6.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D+01 6.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-02 6.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-08 3.55D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-11 5.40D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-15 1.50D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 65.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016731346 -0.001250123 -0.003097045 2 6 -0.000314908 0.001937591 -0.000491304 3 1 -0.000469248 0.000152481 0.000046403 4 1 0.000095509 -0.000052346 -0.000269574 5 6 0.016599337 -0.000696213 0.003446466 6 1 0.000181701 -0.000013431 0.000051245 7 1 0.000827839 0.000022749 0.000147615 8 1 -0.000342349 -0.000100479 -0.000423834 9 6 -0.016598859 -0.000697653 -0.003446124 10 6 0.000314079 0.001937563 0.000490454 11 1 -0.000827858 0.000022662 -0.000147566 12 1 0.000342516 -0.000100376 0.000423941 13 6 0.016731754 -0.001249044 0.003097507 14 1 -0.000181976 -0.000013441 -0.000051414 15 1 0.000469179 0.000152530 -0.000046364 16 1 -0.000095370 -0.000052468 0.000269593 ------------------------------------------------------------------- Cartesian Forces: Max 0.016731754 RMS 0.004934854 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 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 = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 0.96285 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889053 -1.231473 0.237776 2 6 0 1.436513 0.013276 -0.270661 3 1 0 1.297080 -2.145198 -0.199467 4 1 0 0.841262 -1.311617 1.326172 5 6 0 1.078513 1.218503 0.273072 6 1 0 1.847687 0.000529 -1.280268 7 1 0 1.372233 2.154778 -0.194837 8 1 0 0.799887 1.299963 1.318757 9 6 0 -1.078628 1.218404 -0.273073 10 6 0 -1.436509 0.013146 0.270669 11 1 0 -1.372426 2.154655 0.194835 12 1 0 -0.800020 1.299884 -1.318761 13 6 0 -0.888943 -1.231550 -0.237781 14 1 0 -1.847663 0.000361 1.280283 15 1 0 -1.296885 -2.145315 0.199454 16 1 0 -0.841150 -1.311678 -1.326179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451765 0.000000 3 H 1.092043 2.164144 0.000000 4 H 1.092389 2.158597 1.797276 0.000000 5 C 2.457545 1.369811 3.403755 2.750784 0.000000 6 H 2.177445 1.090199 2.464842 3.086771 2.118479 7 H 3.447798 2.143808 4.300635 3.822472 1.087115 8 H 2.754022 2.141753 3.797543 2.611917 1.085231 9 C 3.183495 2.788957 4.118644 3.555920 2.225204 10 C 2.637878 2.923576 3.514539 2.838542 2.788948 11 H 4.072100 3.562630 5.076462 4.265603 2.624805 12 H 3.418120 2.784952 4.185598 4.063178 2.463624 13 C 1.840496 2.637882 2.369581 2.333660 3.183491 14 H 3.177083 3.631998 4.084421 2.992275 3.325786 15 H 2.369579 3.514540 2.624460 2.556603 4.118642 16 H 2.333664 2.838550 2.556611 3.140935 3.555914 6 7 8 9 10 6 H 0.000000 7 H 2.458659 0.000000 8 H 3.088907 1.830097 0.000000 9 C 3.325806 2.624811 2.463614 0.000000 10 C 3.632012 3.562627 2.784933 1.369810 0.000000 11 H 4.145517 2.772182 2.590876 1.087115 2.143809 12 H 2.949603 2.590894 3.084835 1.085231 2.141751 13 C 3.177097 4.072097 3.418116 2.457540 1.451764 14 H 4.495780 4.145506 2.949570 2.118480 1.090199 15 H 4.084430 5.076461 4.185598 3.403752 2.164145 16 H 2.992297 4.265596 4.063170 2.750772 2.158595 11 12 13 14 15 11 H 0.000000 12 H 1.830097 0.000000 13 C 3.447796 2.754012 0.000000 14 H 2.458664 3.088907 2.177446 0.000000 15 H 4.300636 3.797532 1.092043 2.464848 0.000000 16 H 3.822460 2.611896 1.092389 3.086772 1.797277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4747733 3.9294643 2.3979085 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9422832507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.514175426 A.U. after 12 cycles Convg = 0.6793D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D+01 6.49D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D+01 6.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-02 6.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-08 2.95D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-11 5.24D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 1.39D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 64.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019748443 -0.001291988 -0.003824422 2 6 -0.000539890 0.001935165 -0.000741261 3 1 -0.000604378 0.000175129 0.000050674 4 1 -0.000019658 -0.000037170 -0.000314994 5 6 0.019970301 -0.000652000 0.004179742 6 1 0.000278515 -0.000056860 0.000081245 7 1 0.001213566 0.000019374 0.000237822 8 1 -0.000353315 -0.000091385 -0.000481851 9 6 -0.019969935 -0.000653764 -0.004179464 10 6 0.000539102 0.001935125 0.000740515 11 1 -0.001213580 0.000019248 -0.000237783 12 1 0.000353446 -0.000091294 0.000481913 13 6 0.019748895 -0.001290616 0.003824848 14 1 -0.000278728 -0.000056875 -0.000081377 15 1 0.000604331 0.000175187 -0.000050630 16 1 0.000019771 -0.000037276 0.000315024 ------------------------------------------------------------------- Cartesian Forces: Max 0.019970301 RMS 0.005881018 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 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 = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 1.28379 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865868 -1.232862 0.233130 2 6 0 1.435791 0.015502 -0.271567 3 1 0 1.288583 -2.143405 -0.199003 4 1 0 0.840372 -1.312041 1.323397 5 6 0 1.102374 1.217709 0.277777 6 1 0 1.852058 -0.000568 -1.279035 7 1 0 1.390837 2.154929 -0.191141 8 1 0 0.794532 1.299028 1.314796 9 6 0 -1.102489 1.217608 -0.277778 10 6 0 -1.435788 0.015372 0.271573 11 1 0 -1.391030 2.154804 0.191140 12 1 0 -0.794663 1.298950 -1.314800 13 6 0 -0.865757 -1.232938 -0.233135 14 1 0 -1.852036 -0.000737 1.279049 15 1 0 -1.288389 -2.143522 0.198991 16 1 0 -0.840258 -1.312104 -1.323403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462171 0.000000 3 H 1.092939 2.165137 0.000000 4 H 1.093436 2.158890 1.791581 0.000000 5 C 2.462362 1.363175 3.399865 2.749837 0.000000 6 H 2.185809 1.090197 2.464898 3.084822 2.114211 7 H 3.454378 2.141410 4.299558 3.823182 1.086958 8 H 2.754189 2.138971 3.792890 2.611486 1.084798 9 C 3.184377 2.808552 4.125511 3.568977 2.273777 10 C 2.618623 2.922493 3.507700 2.837122 2.808544 11 H 4.070827 3.575141 5.080073 4.275533 2.665093 12 H 3.400518 2.776779 4.175491 4.055946 2.478236 13 C 1.793300 2.618626 2.339080 2.310828 3.184374 14 H 3.162132 3.635173 4.079112 2.995087 3.348984 15 H 2.339079 3.507701 2.607524 2.547012 4.125510 16 H 2.310831 2.837128 2.547019 3.135294 3.568971 6 7 8 9 10 6 H 0.000000 7 H 2.458131 0.000000 8 H 3.087923 1.831937 0.000000 9 C 3.349002 2.665099 2.478227 0.000000 10 C 3.635184 3.575138 2.776762 1.363175 0.000000 11 H 4.162291 2.808011 2.602237 1.086957 2.141411 12 H 2.948755 2.602253 3.072509 1.084798 2.138970 13 C 3.162144 4.070825 3.400514 2.462358 1.462171 14 H 4.501567 4.162281 2.948727 2.114212 1.090197 15 H 4.079120 5.080073 4.175491 3.399862 2.165137 16 H 2.995106 4.275526 4.055939 2.749825 2.158888 11 12 13 14 15 11 H 0.000000 12 H 1.831937 0.000000 13 C 3.454376 2.754180 0.000000 14 H 2.458135 3.087923 2.185810 0.000000 15 H 4.299559 3.792881 1.092939 2.464904 0.000000 16 H 3.823172 2.611466 1.093436 3.084823 1.791581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4749158 3.9212185 2.3943341 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9644487514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.518202384 A.U. after 12 cycles Convg = 0.6592D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D+01 6.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D+01 6.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-02 5.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-08 2.34D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-11 5.31D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-15 1.23D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 63.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020852818 -0.001116024 -0.004184521 2 6 -0.000739999 0.001643061 -0.000963863 3 1 -0.000709033 0.000183633 0.000049661 4 1 -0.000165641 -0.000004073 -0.000350559 5 6 0.022032885 -0.000530509 0.004672523 6 1 0.000371642 -0.000119299 0.000113143 7 1 0.001624453 -0.000001733 0.000339723 8 1 -0.000284684 -0.000054781 -0.000517263 9 6 -0.022032562 -0.000532437 -0.004672289 10 6 0.000739249 0.001643028 0.000963176 11 1 -0.001624466 -0.000001894 -0.000339688 12 1 0.000284787 -0.000054701 0.000517307 13 6 0.020853259 -0.001114486 0.004184923 14 1 -0.000371814 -0.000119323 -0.000113253 15 1 0.000709003 0.000183697 -0.000049614 16 1 0.000165739 -0.000004158 0.000350593 ------------------------------------------------------------------- Cartesian Forces: Max 0.022032885 RMS 0.006355100 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 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 = 0.32093 NET REACTION COORDINATE UP TO THIS POINT = 1.60472 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843570 -1.233902 0.228548 2 6 0 1.434933 0.017182 -0.272645 3 1 0 1.279437 -2.141616 -0.198549 4 1 0 0.837691 -1.311913 1.320135 5 6 0 1.126729 1.217120 0.282686 6 1 0 1.857358 -0.002472 -1.277487 7 1 0 1.413833 2.154626 -0.186284 8 1 0 0.790731 1.298716 1.310560 9 6 0 -1.126844 1.217017 -0.282686 10 6 0 -1.434930 0.017052 0.272651 11 1 0 -1.414026 2.154499 0.186283 12 1 0 -0.790861 1.298639 -1.310564 13 6 0 -0.843458 -1.233975 -0.228552 14 1 0 -1.857339 -0.002640 1.277499 15 1 0 -1.279243 -2.141732 0.198538 16 1 0 -0.837577 -1.311976 -1.320141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471772 0.000000 3 H 1.093772 2.165658 0.000000 4 H 1.094388 2.158735 1.786043 0.000000 5 C 2.467917 1.357657 3.396471 2.748791 0.000000 6 H 2.193702 1.090201 2.464556 3.082531 2.110772 7 H 3.461128 2.139292 4.298361 3.823366 1.086866 8 H 2.754577 2.136320 3.788420 2.611069 1.084471 9 C 3.186046 2.828852 4.132515 3.581050 2.323410 10 C 2.599691 2.921209 3.499952 2.833405 2.828845 11 H 4.071828 3.591004 5.085218 4.286241 2.709873 12 H 3.384375 2.770121 4.166301 4.048178 2.494442 13 C 1.747857 2.599693 2.308981 2.287088 3.186043 14 H 3.148208 3.639010 4.073488 2.996532 3.373742 15 H 2.308980 3.499954 2.589310 2.535349 4.132514 16 H 2.287091 2.833410 2.535353 3.126913 3.581044 6 7 8 9 10 6 H 0.000000 7 H 2.457745 0.000000 8 H 3.086870 1.833406 0.000000 9 C 3.373758 2.709878 2.494434 0.000000 10 C 3.639021 3.591002 2.770106 1.357657 0.000000 11 H 4.182954 2.852296 2.618648 1.086866 2.139293 12 H 2.950771 2.618662 3.061327 1.084472 2.136319 13 C 3.148218 4.071826 3.384371 2.467914 1.471772 14 H 4.508540 4.182944 2.950745 2.110773 1.090201 15 H 4.073494 5.085218 4.166301 3.396468 2.165659 16 H 2.996548 4.286235 4.048171 2.748780 2.158734 11 12 13 14 15 11 H 0.000000 12 H 1.833407 0.000000 13 C 3.461126 2.754569 0.000000 14 H 2.457748 3.086871 2.193703 0.000000 15 H 4.298362 3.788411 1.093772 2.464562 0.000000 16 H 3.823357 2.611051 1.094388 3.082533 1.786043 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4755111 3.9088523 2.3893690 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9733334770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.522415223 A.U. after 12 cycles Convg = 0.5958D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D+01 5.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+01 7.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-02 5.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-08 2.44D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-15 1.23D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 63.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019921885 -0.000759259 -0.004096364 2 6 -0.000836056 0.001181118 -0.001116873 3 1 -0.000756628 0.000176063 0.000048579 4 1 -0.000298682 0.000041822 -0.000356159 5 6 0.022870886 -0.000408930 0.004899890 6 1 0.000449065 -0.000192127 0.000143237 7 1 0.002020237 -0.000042858 0.000440398 8 1 -0.000144507 0.000004457 -0.000522350 9 6 -0.022870552 -0.000410893 -0.004899671 10 6 0.000835358 0.001181111 0.001116228 11 1 -0.002020246 -0.000043051 -0.000440363 12 1 0.000144586 0.000004522 0.000522385 13 6 0.019922253 -0.000757708 0.004096735 14 1 -0.000449206 -0.000192159 -0.000143333 15 1 0.000756612 0.000176132 -0.000048532 16 1 0.000298767 0.000041760 0.000356193 ------------------------------------------------------------------- Cartesian Forces: Max 0.022870886 RMS 0.006359001 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= -0.0020998830 Current lowest Hessian eigenvalue = 0.0000494407 Pt 6 Step number 1 out of a maximum of 20 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 = 0.32089 NET REACTION COORDINATE UP TO THIS POINT = 1.92561 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822837 -1.234508 0.224228 2 6 0 1.434050 0.018318 -0.273871 3 1 0 1.269939 -2.139896 -0.198026 4 1 0 0.833511 -1.311107 1.316691 5 6 0 1.151944 1.216657 0.287831 6 1 0 1.863672 -0.005347 -1.275582 7 1 0 1.442189 2.153666 -0.180108 8 1 0 0.789033 1.299224 1.306191 9 6 0 -1.152058 1.216552 -0.287831 10 6 0 -1.434048 0.018188 0.273876 11 1 0 -1.442382 2.153536 0.180108 12 1 0 -0.789163 1.299148 -1.306195 13 6 0 -0.822725 -1.234580 -0.224232 14 1 0 -1.863655 -0.005517 1.275593 15 1 0 -1.269746 -2.140011 0.198015 16 1 0 -0.833395 -1.311171 -1.316696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480289 0.000000 3 H 1.094498 2.165773 0.000000 4 H 1.095198 2.158219 1.780935 0.000000 5 C 2.473978 1.353185 3.393587 2.747644 0.000000 6 H 2.200819 1.090211 2.463726 3.079955 2.108106 7 H 3.467969 2.137421 4.297053 3.823029 1.086827 8 H 2.755283 2.133861 3.784374 2.610731 1.084242 9 C 3.189061 2.850249 4.140034 3.592497 2.374830 10 C 2.581713 2.919934 3.491643 2.827775 2.850242 11 H 4.075783 3.610972 5.092469 4.298286 2.760413 12 H 3.370482 2.765663 4.158721 4.040548 2.513089 13 C 1.705577 2.581715 2.280248 2.263497 3.189058 14 H 3.135766 3.643661 4.067744 2.996824 3.400474 15 H 2.280247 3.491644 2.570379 2.522342 4.140033 16 H 2.263499 2.827779 2.522345 3.116618 3.592491 6 7 8 9 10 6 H 0.000000 7 H 2.457448 0.000000 8 H 3.085824 1.834603 0.000000 9 C 3.400488 2.760418 2.513081 0.000000 10 C 3.643670 3.610970 2.765649 1.353185 0.000000 11 H 4.208302 2.906976 2.641426 1.086827 2.137422 12 H 2.956379 2.641439 3.052091 1.084242 2.133860 13 C 3.135774 4.075781 3.370478 2.473975 1.480289 14 H 4.516797 4.208294 2.956355 2.108107 1.090211 15 H 4.067750 5.092468 4.158721 3.393584 2.165774 16 H 2.996838 4.298280 4.040541 2.747634 2.158217 11 12 13 14 15 11 H 0.000000 12 H 1.834604 0.000000 13 C 3.467967 2.755276 0.000000 14 H 2.457451 3.085824 2.200819 0.000000 15 H 4.297054 3.784366 1.094498 2.463731 0.000000 16 H 3.823020 2.610715 1.095198 3.079957 1.780935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4768163 3.8903498 2.3824101 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9483482090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526537524 A.U. after 12 cycles Convg = 0.5477D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D+01 5.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D+01 7.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-02 4.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.58D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-08 2.55D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-11 5.10D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 1.17D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 62.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017110697 -0.000293292 -0.003542437 2 6 -0.000734017 0.000683045 -0.001171174 3 1 -0.000723079 0.000154028 0.000054475 4 1 -0.000377727 0.000093695 -0.000319409 5 6 0.022654222 -0.000343967 0.004853912 6 1 0.000503098 -0.000263166 0.000167703 7 1 0.002352051 -0.000105469 0.000526213 8 1 0.000047816 0.000075468 -0.000495079 9 6 -0.022653858 -0.000345880 -0.004853691 10 6 0.000733405 0.000683064 0.001170575 11 1 -0.002352053 -0.000105688 -0.000526177 12 1 -0.000047754 0.000075516 0.000495112 13 6 0.017110944 -0.000291901 0.003542762 14 1 -0.000503216 -0.000263205 -0.000167791 15 1 0.000723068 0.000154097 -0.000054431 16 1 0.000377796 0.000093655 0.000319437 ------------------------------------------------------------------- Cartesian Forces: Max 0.022654222 RMS 0.005957846 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 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 = 0.32082 NET REACTION COORDINATE UP TO THIS POINT = 2.24643 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804637 -1.234594 0.220468 2 6 0 1.433377 0.018940 -0.275205 3 1 0 1.260725 -2.138311 -0.197249 4 1 0 0.828382 -1.309472 1.313479 5 6 0 1.178400 1.216220 0.293217 6 1 0 1.871111 -0.009336 -1.273295 7 1 0 1.476831 2.151767 -0.172495 8 1 0 0.790130 1.300729 1.301866 9 6 0 -1.178513 1.216112 -0.293217 10 6 0 -1.433376 0.018810 0.275209 11 1 0 -1.477025 2.151633 0.172496 12 1 0 -0.790259 1.300654 -1.301869 13 6 0 -0.804525 -1.234665 -0.220472 14 1 0 -1.871095 -0.009506 1.273305 15 1 0 -1.260532 -2.138425 0.197240 16 1 0 -0.828265 -1.309537 -1.313484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487398 0.000000 3 H 1.095084 2.165552 0.000000 4 H 1.095830 2.157456 1.776568 0.000000 5 C 2.480218 1.349665 3.391196 2.746374 0.000000 6 H 2.206797 1.090227 2.462311 3.077180 2.106133 7 H 3.474724 2.135740 4.295588 3.822143 1.086829 8 H 2.756356 2.131644 3.780979 2.610507 1.084098 9 C 3.194169 2.873242 4.148644 3.603842 2.428774 10 C 2.565681 2.919115 3.483471 2.820973 2.873236 11 H 4.083481 3.635830 5.102510 4.312307 2.817952 12 H 3.359864 2.764307 4.153697 4.033956 2.535162 13 C 1.668481 2.565682 2.254411 2.241648 3.194167 14 H 3.125515 3.649415 4.062343 2.996448 3.429635 15 H 2.254411 3.483471 2.551932 2.509325 4.148643 16 H 2.241650 2.820975 2.509328 3.105707 3.603836 6 7 8 9 10 6 H 0.000000 7 H 2.457149 0.000000 8 H 3.084842 1.835637 0.000000 9 C 3.429648 2.817956 2.535154 0.000000 10 C 3.649423 3.635829 2.764294 1.349665 0.000000 11 H 4.239117 2.973934 2.671986 1.086829 2.135741 12 H 2.966442 2.671998 3.045828 1.084099 2.131643 13 C 3.125522 4.083479 3.359860 2.480215 1.487398 14 H 4.526508 4.239109 2.966421 2.106134 1.090227 15 H 4.062348 5.102509 4.153697 3.391194 2.165553 16 H 2.996459 4.312302 4.033949 2.746365 2.157454 11 12 13 14 15 11 H 0.000000 12 H 1.835638 0.000000 13 C 3.474722 2.756350 0.000000 14 H 2.457152 3.084842 2.206798 0.000000 15 H 4.295589 3.780972 1.095084 2.462316 0.000000 16 H 3.822136 2.610493 1.095830 3.077182 1.776568 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4791453 3.8630893 2.3726363 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8582890250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.530356808 A.U. after 12 cycles Convg = 0.5130D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D+01 5.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D+01 7.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-02 4.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-05 1.72D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-08 2.51D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-11 5.28D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 1.20D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 61.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013007689 0.000187472 -0.002626050 2 6 -0.000356243 0.000264398 -0.001114029 3 1 -0.000603620 0.000123442 0.000072439 4 1 -0.000379402 0.000144163 -0.000242518 5 6 0.021606615 -0.000356503 0.004547452 6 1 0.000530468 -0.000318535 0.000182533 7 1 0.002565956 -0.000187844 0.000584086 8 1 0.000264940 0.000143871 -0.000437150 9 6 -0.021606243 -0.000358315 -0.004547236 10 6 0.000355762 0.000264416 0.001113500 11 1 -0.002565947 -0.000188080 -0.000584051 12 1 -0.000264890 0.000143899 0.000437184 13 6 0.013007798 0.000188554 0.002626316 14 1 -0.000530567 -0.000318579 -0.000182614 15 1 0.000603611 0.000123503 -0.000072402 16 1 0.000379452 0.000144139 0.000242541 ------------------------------------------------------------------- Cartesian Forces: Max 0.021606615 RMS 0.005297333 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 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 = 0.32067 NET REACTION COORDINATE UP TO THIS POINT = 2.56710 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790036 -1.234097 0.217610 2 6 0 1.433318 0.019108 -0.276566 3 1 0 1.252719 -2.136897 -0.195948 4 1 0 0.823118 -1.306863 1.310967 5 6 0 1.206241 1.215694 0.298759 6 1 0 1.879731 -0.014459 -1.270661 7 1 0 1.518005 2.148620 -0.163525 8 1 0 0.794802 1.303327 1.297840 9 6 0 -1.206354 1.215584 -0.298759 10 6 0 -1.433317 0.018978 0.276570 11 1 0 -1.518198 2.148483 0.163526 12 1 0 -0.794929 1.303252 -1.297843 13 6 0 -0.789924 -1.234166 -0.217614 14 1 0 -1.879717 -0.014629 1.270670 15 1 0 -1.252526 -2.137011 0.195939 16 1 0 -0.823001 -1.306928 -1.310971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492830 0.000000 3 H 1.095516 2.165057 0.000000 4 H 1.096275 2.156572 1.773220 0.000000 5 C 2.486219 1.346990 3.389213 2.744930 0.000000 6 H 2.211312 1.090246 2.460263 3.074336 2.104743 7 H 3.481088 2.134191 4.293843 3.820648 1.086856 8 H 2.757796 2.129713 3.778390 2.610376 1.084031 9 C 3.202053 2.898260 4.158935 3.615621 2.485486 10 C 2.552836 2.919513 3.476473 2.814131 2.898256 11 H 4.095451 3.665974 5.115827 4.328718 2.882872 12 H 3.353632 2.767150 4.152308 4.029475 2.561540 13 C 1.638808 2.552837 2.233334 2.223454 3.202050 14 H 3.118271 3.656675 4.057973 2.996132 3.461421 15 H 2.233334 3.476473 2.535710 2.498145 4.158934 16 H 2.223455 2.814132 2.498147 3.095847 3.615615 6 7 8 9 10 6 H 0.000000 7 H 2.456727 0.000000 8 H 3.083963 1.836609 0.000000 9 C 3.461433 2.882876 2.561533 0.000000 10 C 3.656683 3.665973 2.767139 1.346990 0.000000 11 H 4.275644 3.053767 2.711259 1.086856 2.134192 12 H 2.981763 2.711271 3.043816 1.084032 2.129712 13 C 3.118277 4.095449 3.353628 2.486217 1.492830 14 H 4.537820 4.275637 2.981744 2.104744 1.090246 15 H 4.057977 5.115827 4.152307 3.389211 2.165058 16 H 2.996141 4.328713 4.029468 2.744922 2.156571 11 12 13 14 15 11 H 0.000000 12 H 1.836609 0.000000 13 C 3.481087 2.757791 0.000000 14 H 2.456729 3.083963 2.211313 0.000000 15 H 4.293843 3.778384 1.095516 2.460267 0.000000 16 H 3.820642 2.610364 1.096275 3.074337 1.773220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4828412 3.8247060 2.3592680 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6678048096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.533767151 A.U. after 12 cycles Convg = 0.4926D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D+01 5.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D+01 7.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-02 4.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-05 1.80D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-08 2.38D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-11 5.72D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-15 1.33D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008675426 0.000589371 -0.001596694 2 6 0.000293155 -0.000009791 -0.000956300 3 1 -0.000430134 0.000093484 0.000101341 4 1 -0.000314774 0.000186117 -0.000147111 5 6 0.019988656 -0.000427729 0.004026456 6 1 0.000532449 -0.000347009 0.000184308 7 1 0.002617604 -0.000279857 0.000603334 8 1 0.000472955 0.000196036 -0.000353152 9 6 -0.019988333 -0.000429411 -0.004026265 10 6 -0.000293467 -0.000009816 0.000955866 11 1 -0.002617584 -0.000280099 -0.000603301 12 1 -0.000472915 0.000196042 0.000353187 13 6 0.008675417 0.000590088 0.001596897 14 1 -0.000532528 -0.000347056 -0.000184383 15 1 0.000430123 0.000093530 -0.000101310 16 1 0.000314801 0.000186100 0.000147128 ------------------------------------------------------------------- Cartesian Forces: Max 0.019988656 RMS 0.004580640 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 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 = 0.32052 NET REACTION COORDINATE UP TO THIS POINT = 2.88762 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779545 -1.233016 0.215852 2 6 0 1.434355 0.018920 -0.277836 3 1 0 1.246689 -2.135640 -0.193864 4 1 0 0.818497 -1.303230 1.309473 5 6 0 1.235136 1.214981 0.304252 6 1 0 1.889410 -0.020521 -1.267811 7 1 0 1.564482 2.144056 -0.153644 8 1 0 0.803598 1.306929 1.294431 9 6 0 -1.235249 1.214869 -0.304252 10 6 0 -1.434354 0.018790 0.277839 11 1 0 -1.564675 2.143915 0.153646 12 1 0 -0.803725 1.306854 -1.294433 13 6 0 -0.779433 -1.233084 -0.215855 14 1 0 -1.889397 -0.020692 1.267818 15 1 0 -1.246496 -2.135753 0.193856 16 1 0 -0.818380 -1.303295 -1.309477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496611 0.000000 3 H 1.095820 2.164347 0.000000 4 H 1.096565 2.155669 1.770954 0.000000 5 C 2.491598 1.345019 3.387464 2.743254 0.000000 6 H 2.214317 1.090267 2.457677 3.071578 2.103787 7 H 3.486727 2.132736 4.291667 3.818506 1.086885 8 H 2.759570 2.128108 3.776590 2.610245 1.084035 9 C 3.212793 2.925367 4.171104 3.628057 2.544225 10 C 2.544054 2.922031 3.471609 2.808442 2.925363 11 H 4.111314 3.700805 5.132165 4.347212 2.953734 12 H 3.352409 2.775112 4.155263 4.027961 2.592526 13 C 1.617648 2.544055 2.218167 2.210187 3.212791 14 H 3.114420 3.665780 4.055189 2.996553 3.495433 15 H 2.218167 3.471609 2.523153 2.490360 4.171103 16 H 2.210188 2.808442 2.490361 3.088408 3.628052 6 7 8 9 10 6 H 0.000000 7 H 2.456082 0.000000 8 H 3.083211 1.837565 0.000000 9 C 3.495444 2.953737 2.592519 0.000000 10 C 3.665786 3.700804 2.775102 1.345019 0.000000 11 H 4.316946 3.144209 2.758741 1.086885 2.132736 12 H 3.002601 2.758752 3.047245 1.084035 2.128107 13 C 3.114425 4.111312 3.352405 2.491597 1.496611 14 H 4.550692 4.316940 3.002584 2.103788 1.090267 15 H 4.055192 5.132165 4.155263 3.387462 2.164347 16 H 2.996560 4.347207 4.027954 2.743247 2.155668 11 12 13 14 15 11 H 0.000000 12 H 1.837566 0.000000 13 C 3.486726 2.759566 0.000000 14 H 2.456084 3.083211 2.214317 0.000000 15 H 4.291668 3.776585 1.095820 2.457681 0.000000 16 H 3.818500 2.610234 1.096565 3.071579 1.770954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4881869 3.7748769 2.3421389 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3584250488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536770897 A.U. after 12 cycles Convg = 0.4727D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D+01 7.94D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-02 4.46D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 1.82D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-08 2.47D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-11 6.07D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-15 1.39D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005201877 0.000864680 -0.000738621 2 6 0.001073663 -0.000152448 -0.000737749 3 1 -0.000264610 0.000071511 0.000132807 4 1 -0.000228313 0.000214520 -0.000064455 5 6 0.018085169 -0.000514459 0.003386050 6 1 0.000513933 -0.000347289 0.000172648 7 1 0.002505401 -0.000359704 0.000579790 8 1 0.000637668 0.000223944 -0.000255322 9 6 -0.018084944 -0.000515997 -0.003385904 10 6 -0.001073808 -0.000152545 0.000737423 11 1 -0.002505374 -0.000359936 -0.000579761 12 1 -0.000637638 0.000223927 0.000255360 13 6 0.005201800 0.000865090 0.000738762 14 1 -0.000513988 -0.000347339 -0.000172713 15 1 0.000264598 0.000071541 -0.000132781 16 1 0.000228320 0.000214504 0.000064467 ------------------------------------------------------------------- Cartesian Forces: Max 0.018085169 RMS 0.003962043 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 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 = 0.32053 NET REACTION COORDINATE UP TO THIS POINT = 3.20815 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772592 -1.231409 0.215103 2 6 0 1.436815 0.018475 -0.278901 3 1 0 1.242638 -2.134482 -0.190889 4 1 0 0.814772 -1.298663 1.308982 5 6 0 1.264501 1.214031 0.309460 6 1 0 1.899847 -0.027204 -1.264929 7 1 0 1.613914 2.138166 -0.143561 8 1 0 0.816500 1.311271 1.291874 9 6 0 -1.264614 1.213917 -0.309459 10 6 0 -1.436815 0.018345 0.278904 11 1 0 -1.614106 2.138020 0.143563 12 1 0 -0.816626 1.311196 -1.291876 13 6 0 -0.772481 -1.231477 -0.215106 14 1 0 -1.899835 -0.027376 1.264935 15 1 0 -1.242445 -2.134594 0.190881 16 1 0 -0.814654 -1.298728 -1.308985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499147 0.000000 3 H 1.096044 2.163486 0.000000 4 H 1.096756 2.154799 1.769541 0.000000 5 C 2.496209 1.343584 3.385760 2.741338 0.000000 6 H 2.216148 1.090292 2.454813 3.069041 2.103100 7 H 3.491490 2.131378 4.289010 3.815796 1.086895 8 H 2.761628 2.126840 3.775366 2.609990 1.084112 9 C 3.225677 2.954274 4.184751 3.640914 2.603744 10 C 2.539180 2.927267 3.469125 2.804498 2.954270 11 H 4.129710 3.738860 5.150448 4.366743 3.027814 12 H 3.355807 2.788413 4.162383 4.029551 2.627701 13 C 1.603849 2.539180 2.208326 2.201529 3.225675 14 H 3.113473 3.676788 4.053943 2.997866 3.530871 15 H 2.208326 3.469126 2.514236 2.486176 4.184750 16 H 2.201529 2.804499 2.486176 3.083631 3.640909 6 7 8 9 10 6 H 0.000000 7 H 2.455209 0.000000 8 H 3.082596 1.838504 0.000000 9 C 3.530880 3.027818 2.627695 0.000000 10 C 3.676793 3.738859 2.788404 1.343584 0.000000 11 H 4.361183 3.240765 2.812469 1.086895 2.131379 12 H 3.028410 2.812479 3.056611 1.084112 2.126839 13 C 3.113477 4.129709 3.355804 2.496207 1.499147 14 H 4.564844 4.361177 3.028395 2.103101 1.090292 15 H 4.053946 5.150448 4.162382 3.385758 2.163486 16 H 2.997872 4.366738 4.029545 2.741332 2.154798 11 12 13 14 15 11 H 0.000000 12 H 1.838505 0.000000 13 C 3.491489 2.761624 0.000000 14 H 2.455211 3.082596 2.216148 0.000000 15 H 4.289010 3.775362 1.096044 2.454816 0.000000 16 H 3.815791 2.609981 1.096755 3.069042 1.769541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4953355 3.7159660 2.3219361 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9443094216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539422546 A.U. after 12 cycles Convg = 0.4110D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D+01 8.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-02 4.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-05 1.77D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-08 2.58D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-11 6.38D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-15 1.42D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002999059 0.001033883 -0.000174253 2 6 0.001778189 -0.000227647 -0.000511008 3 1 -0.000153395 0.000058027 0.000158001 4 1 -0.000162290 0.000229027 -0.000010857 5 6 0.016148831 -0.000583840 0.002743761 6 1 0.000480466 -0.000329560 0.000151919 7 1 0.002280687 -0.000406745 0.000520815 8 1 0.000740932 0.000227678 -0.000164699 9 6 -0.016148700 -0.000585227 -0.002743663 10 6 -0.001778223 -0.000227821 0.000510784 11 1 -0.002280660 -0.000406958 -0.000520794 12 1 -0.000740914 0.000227643 0.000164734 13 6 0.002998964 0.001034094 0.000174342 14 1 -0.000480496 -0.000329610 -0.000151969 15 1 0.000153386 0.000058046 -0.000157978 16 1 0.000162283 0.000229012 0.000010865 ------------------------------------------------------------------- Cartesian Forces: Max 0.016148831 RMS 0.003469992 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 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 = 0.32070 NET REACTION COORDINATE UP TO THIS POINT = 3.52885 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768002 -1.229329 0.215114 2 6 0 1.440744 0.017821 -0.279704 3 1 0 1.239890 -2.133377 -0.187044 4 1 0 0.811641 -1.293291 1.309271 5 6 0 1.293935 1.212840 0.314239 6 1 0 1.910698 -0.034284 -1.262170 7 1 0 1.664135 2.131220 -0.133910 8 1 0 0.833015 1.316030 1.290210 9 6 0 -1.294047 1.212723 -0.314238 10 6 0 -1.440743 0.017691 0.279706 11 1 0 -1.664328 2.131070 0.133913 12 1 0 -0.833141 1.315954 -1.290211 13 6 0 -0.767890 -1.229396 -0.215117 14 1 0 -1.910686 -0.034457 1.262176 15 1 0 -1.239697 -2.133489 0.187036 16 1 0 -0.811524 -1.293357 -1.309274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500936 0.000000 3 H 1.096226 2.162540 0.000000 4 H 1.096894 2.153979 1.768644 0.000000 5 C 2.500124 1.342532 3.383988 2.739231 0.000000 6 H 2.217262 1.090326 2.451952 3.066812 2.102565 7 H 3.495449 2.130168 4.285976 3.812715 1.086880 8 H 2.763857 2.125867 3.774418 2.609477 1.084257 9 C 3.239734 2.984638 4.199214 3.653739 2.663200 10 C 2.537279 2.935287 3.468536 2.802126 2.984634 11 H 4.149108 3.778673 5.169429 4.386129 3.102738 12 H 3.362755 2.806568 4.172806 4.033704 2.666336 13 C 1.595011 2.537279 2.202078 2.196078 3.239731 14 H 3.114390 3.689472 4.053619 2.999657 3.567062 15 H 2.202078 3.468536 2.507646 2.484619 4.199213 16 H 2.196078 2.802126 2.484619 3.080818 3.653734 6 7 8 9 10 6 H 0.000000 7 H 2.454215 0.000000 8 H 3.082108 1.839406 0.000000 9 C 3.567070 3.102741 2.666331 0.000000 10 C 3.689477 3.778671 2.806560 1.342532 0.000000 11 H 4.406655 3.339221 2.870197 1.086880 2.130168 12 H 3.058198 2.870206 3.071587 1.084257 2.125866 13 C 3.114393 4.149106 3.362751 2.500122 1.500935 14 H 4.579879 4.406650 3.058185 2.102566 1.090326 15 H 4.053621 5.169429 4.172805 3.383986 2.162540 16 H 2.999662 4.386125 4.033698 2.739226 2.153978 11 12 13 14 15 11 H 0.000000 12 H 1.839406 0.000000 13 C 3.495448 2.763854 0.000000 14 H 2.454216 3.082108 2.217263 0.000000 15 H 4.285976 3.774414 1.096226 2.451955 0.000000 16 H 3.812710 2.609469 1.096894 3.066813 1.768644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5043621 3.6513184 2.2996973 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4589953153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541773384 A.U. after 11 cycles Convg = 0.4238D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D+01 8.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-02 4.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-08 2.75D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-11 6.96D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-15 1.41D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001801141 0.001141250 0.000155403 2 6 0.002275138 -0.000282446 -0.000313757 3 1 -0.000098123 0.000049645 0.000175072 4 1 -0.000127920 0.000233846 0.000018881 5 6 0.014321201 -0.000631529 0.002175498 6 1 0.000436010 -0.000305625 0.000127704 7 1 0.002008231 -0.000418159 0.000442492 8 1 0.000788154 0.000213841 -0.000095651 9 6 -0.014321116 -0.000632763 -0.002175431 10 6 -0.002275134 -0.000282679 0.000313610 11 1 -0.002008208 -0.000418350 -0.000442478 12 1 -0.000788151 0.000213794 0.000095677 13 6 0.001801052 0.001141356 -0.000155351 14 1 -0.000436019 -0.000305672 -0.000127739 15 1 0.000098119 0.000049657 -0.000175054 16 1 0.000127906 0.000233833 -0.000018876 ------------------------------------------------------------------- Cartesian Forces: Max 0.014321201 RMS 0.003066259 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 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 = 0.32084 NET REACTION COORDINATE UP TO THIS POINT = 3.84969 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764754 -1.226785 0.215690 2 6 0 1.445987 0.016963 -0.280241 3 1 0 1.237704 -2.132304 -0.182338 4 1 0 0.808630 -1.287172 1.310152 5 6 0 1.323279 1.211409 0.318545 6 1 0 1.921630 -0.041685 -1.259644 7 1 0 1.713779 2.123503 -0.125102 8 1 0 0.852556 1.320930 1.289351 9 6 0 -1.323391 1.211290 -0.318544 10 6 0 -1.445987 0.016833 0.280243 11 1 0 -1.713971 2.123348 0.125105 12 1 0 -0.852682 1.320853 -1.289352 13 6 0 -0.764642 -1.226852 -0.215692 14 1 0 -1.921618 -0.041859 1.259649 15 1 0 -1.237512 -2.132415 0.182331 16 1 0 -0.808514 -1.287238 -1.310155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502310 0.000000 3 H 1.096391 2.161554 0.000000 4 H 1.097005 2.153217 1.768016 0.000000 5 C 2.503462 1.341754 3.382104 2.736979 0.000000 6 H 2.217980 1.090369 2.449292 3.064940 2.102129 7 H 3.498745 2.129152 4.282734 3.809455 1.086843 8 H 2.766100 2.125114 3.773464 2.608555 1.084453 9 C 3.254222 3.016180 4.213950 3.666125 2.722269 10 C 2.537346 2.945787 3.469145 2.800793 3.016176 11 H 4.168413 3.819228 5.188206 4.404486 3.177096 12 H 3.372196 2.828836 4.185628 4.039700 2.707788 13 C 1.589070 2.537346 2.197805 2.192493 3.254220 14 H 3.116167 3.703443 4.053468 3.001268 3.603570 15 H 2.197805 3.469145 2.501934 2.484575 4.213949 16 H 2.192493 2.800793 2.484575 3.079150 3.666121 6 7 8 9 10 6 H 0.000000 7 H 2.453248 0.000000 8 H 3.081722 1.840246 0.000000 9 C 3.603578 3.177099 2.707784 0.000000 10 C 3.703447 3.819226 2.828828 1.341754 0.000000 11 H 4.452245 3.436870 2.930257 1.086843 2.129153 12 H 3.090987 2.930264 3.091528 1.084454 2.125114 13 C 3.116170 4.168412 3.372192 2.503460 1.502310 14 H 4.595366 4.452240 3.090974 2.102130 1.090369 15 H 4.053470 5.188205 4.185627 3.382102 2.161554 16 H 3.001273 4.404483 4.039694 2.736975 2.153216 11 12 13 14 15 11 H 0.000000 12 H 1.840246 0.000000 13 C 3.498744 2.766098 0.000000 14 H 2.453249 3.081722 2.217980 0.000000 15 H 4.282734 3.773461 1.096391 2.449294 0.000000 16 H 3.809452 2.608548 1.097005 3.064941 1.768016 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5153293 3.5836630 2.2763144 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9344956719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543857998 A.U. after 10 cycles Convg = 0.8937D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D+01 7.98D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 4.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.59D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-08 2.87D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-11 7.32D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-15 1.34D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001182873 0.001210548 0.000356903 2 6 0.002540983 -0.000328633 -0.000159576 3 1 -0.000076621 0.000043908 0.000187660 4 1 -0.000115965 0.000234205 0.000035889 5 6 0.012632000 -0.000664504 0.001699795 6 1 0.000383250 -0.000280995 0.000102869 7 1 0.001736116 -0.000404411 0.000359413 8 1 0.000795904 0.000190662 -0.000047706 9 6 -0.012631916 -0.000665593 -0.001699741 10 6 -0.002540981 -0.000328895 0.000159474 11 1 -0.001736097 -0.000404580 -0.000359405 12 1 -0.000795913 0.000190606 0.000047721 13 6 0.001182791 0.001210605 -0.000356874 14 1 -0.000383247 -0.000281036 -0.000102890 15 1 0.000076620 0.000043916 -0.000187645 16 1 0.000115949 0.000234196 -0.000035886 ------------------------------------------------------------------- Cartesian Forces: Max 0.012632000 RMS 0.002714221 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 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 = 0.32091 NET REACTION COORDINATE UP TO THIS POINT = 4.17060 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762220 -1.223774 0.216758 2 6 0 1.452310 0.015890 -0.280536 3 1 0 1.235616 -2.131254 -0.176678 4 1 0 0.805349 -1.280262 1.311556 5 6 0 1.352471 1.209741 0.322372 6 1 0 1.932323 -0.049393 -1.257439 7 1 0 1.762249 2.115197 -0.117349 8 1 0 0.874679 1.325796 1.289207 9 6 0 -1.352583 1.209619 -0.322371 10 6 0 -1.452310 0.015759 0.280538 11 1 0 -1.762441 2.115038 0.117352 12 1 0 -0.874806 1.325717 -1.289208 13 6 0 -0.762108 -1.223841 -0.216761 14 1 0 -1.932311 -0.049569 1.257443 15 1 0 -1.235423 -2.131365 0.176672 16 1 0 -0.805233 -1.280328 -1.311559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503427 0.000000 3 H 1.096548 2.160549 0.000000 4 H 1.097102 2.152516 1.767529 0.000000 5 C 2.506301 1.341174 3.380082 2.734583 0.000000 6 H 2.218460 1.090418 2.446954 3.063468 2.101773 7 H 3.501487 2.128328 4.279393 3.806122 1.086795 8 H 2.768230 2.124525 3.772306 2.607076 1.084676 9 C 3.268708 3.048633 4.228644 3.677757 2.780830 10 C 2.538631 2.958314 3.470397 2.799945 3.048629 11 H 4.187058 3.859969 5.206322 4.421281 3.250273 12 H 3.383443 2.854563 4.200268 4.046977 2.751618 13 C 1.584776 2.538631 2.194518 2.189945 3.268705 14 H 3.118057 3.718242 4.052885 3.002052 3.640057 15 H 2.194518 3.470397 2.496175 2.485376 4.228643 16 H 2.189945 2.799945 2.485376 3.078102 3.677753 6 7 8 9 10 6 H 0.000000 7 H 2.452383 0.000000 8 H 3.081422 1.841014 0.000000 9 C 3.640064 3.250275 2.751614 0.000000 10 C 3.718246 3.859967 2.854556 1.341174 0.000000 11 H 4.497343 3.532496 2.991747 1.086795 2.128329 12 H 3.126005 2.991754 3.115914 1.084676 2.124524 13 C 3.118060 4.187056 3.383440 2.506300 1.503427 14 H 4.610859 4.497337 3.125993 2.101774 1.090418 15 H 4.052887 5.206321 4.200266 3.380081 2.160549 16 H 3.002056 4.421278 4.046971 2.734579 2.152516 11 12 13 14 15 11 H 0.000000 12 H 1.841014 0.000000 13 C 3.501486 2.768229 0.000000 14 H 2.452384 3.081422 2.218460 0.000000 15 H 4.279393 3.772303 1.096548 2.446956 0.000000 16 H 3.806119 2.607070 1.097102 3.063469 1.767529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5282788 3.5148277 2.2524199 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3934754286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545700814 A.U. after 11 cycles Convg = 0.5523D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D+01 7.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-02 4.98D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-08 2.93D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-11 7.50D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-15 1.27D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000850764 0.001244993 0.000501445 2 6 0.002606877 -0.000364069 -0.000045342 3 1 -0.000068973 0.000039800 0.000199320 4 1 -0.000115400 0.000233278 0.000047119 5 6 0.011074651 -0.000682039 0.001305235 6 1 0.000325437 -0.000256709 0.000078919 7 1 0.001486943 -0.000378614 0.000281404 8 1 0.000777446 0.000164074 -0.000015333 9 6 -0.011074554 -0.000682997 -0.001305179 10 6 -0.002606882 -0.000364334 0.000045263 11 1 -0.001486923 -0.000378761 -0.000281399 12 1 -0.000777464 0.000164016 0.000015338 13 6 0.000850677 0.001245028 -0.000501429 14 1 -0.000325428 -0.000256743 -0.000078933 15 1 0.000068974 0.000039805 -0.000199310 16 1 0.000115383 0.000233274 -0.000047117 ------------------------------------------------------------------- Cartesian Forces: Max 0.011074651 RMS 0.002394709 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 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 = 0.32093 NET REACTION COORDINATE UP TO THIS POINT = 4.49153 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760060 -1.220301 0.218336 2 6 0 1.459452 0.014592 -0.280617 3 1 0 1.233437 -2.130223 -0.169875 4 1 0 0.801517 -1.272450 1.313503 5 6 0 1.381475 1.207842 0.325724 6 1 0 1.942473 -0.057414 -1.255622 7 1 0 1.809392 2.106391 -0.110753 8 1 0 0.899065 1.330533 1.289699 9 6 0 -1.381587 1.207717 -0.325723 10 6 0 -1.459452 0.014460 0.280619 11 1 0 -1.809584 2.106227 0.110757 12 1 0 -0.899192 1.330452 -1.289700 13 6 0 -0.759949 -1.220368 -0.218339 14 1 0 -1.942461 -0.057590 1.255626 15 1 0 -1.233245 -2.130335 0.169869 16 1 0 -0.801402 -1.272516 -1.313507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504349 0.000000 3 H 1.096701 2.159532 0.000000 4 H 1.097192 2.151877 1.767129 0.000000 5 C 2.508698 1.340737 3.377901 2.732015 0.000000 6 H 2.218774 1.090472 2.445019 3.062433 2.101487 7 H 3.503752 2.127659 4.275993 3.802747 1.086746 8 H 2.770180 2.124059 3.770808 2.604918 1.084905 9 C 3.282975 3.081734 4.243169 3.688392 2.838819 10 C 2.540620 2.972371 3.471925 2.799101 3.081730 11 H 4.204811 3.900603 5.223623 4.436204 3.322072 12 H 3.396120 2.883217 4.216443 4.055142 2.797511 13 C 1.581491 2.540620 2.191752 2.188020 3.282973 14 H 3.119533 3.733399 4.051443 3.001441 3.676219 15 H 2.191752 3.471925 2.489969 2.486790 4.243168 16 H 2.188020 2.799102 2.486790 3.077423 3.688388 6 7 8 9 10 6 H 0.000000 7 H 2.451629 0.000000 8 H 3.081194 1.841716 0.000000 9 C 3.676226 3.322074 2.797507 0.000000 10 C 3.733402 3.900601 2.883209 1.340737 0.000000 11 H 4.541614 3.625749 3.054240 1.086746 2.127659 12 H 3.162655 3.054247 3.144364 1.084906 2.124059 13 C 3.119536 4.204809 3.396116 2.508697 1.504348 14 H 4.625913 4.541609 3.162644 2.101487 1.090472 15 H 4.051445 5.223623 4.216440 3.377900 2.159532 16 H 3.001445 4.436200 4.055136 2.732012 2.151876 11 12 13 14 15 11 H 0.000000 12 H 1.841716 0.000000 13 C 3.503751 2.770178 0.000000 14 H 2.451629 3.081194 2.218774 0.000000 15 H 4.275993 3.770806 1.096701 2.445020 0.000000 16 H 3.802744 2.604913 1.097192 3.062434 1.767129 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5431929 3.4460061 2.2284414 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8504347193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547322333 A.U. after 11 cycles Convg = 0.5720D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+01 7.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-02 5.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-08 2.97D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-15 1.25D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000657660 0.001242935 0.000619559 2 6 0.002518369 -0.000384652 0.000037688 3 1 -0.000064877 0.000037043 0.000211188 4 1 -0.000119614 0.000231873 0.000055118 5 6 0.009660630 -0.000682826 0.000979812 6 1 0.000266222 -0.000233107 0.000057485 7 1 0.001262448 -0.000347946 0.000212514 8 1 0.000740372 0.000137317 0.000005883 9 6 -0.009660533 -0.000683676 -0.000979753 10 6 -0.002518365 -0.000384900 -0.000037755 11 1 -0.001262422 -0.000348069 -0.000212508 12 1 -0.000740396 0.000137259 -0.000005884 13 6 0.000657562 0.001242960 -0.000619555 14 1 -0.000266209 -0.000233134 -0.000057494 15 1 0.000064877 0.000037047 -0.000211182 16 1 0.000119596 0.000231875 -0.000055117 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660630 RMS 0.002103404 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 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 = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 4.81247 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758086 -1.216392 0.220486 2 6 0 1.467148 0.013071 -0.280504 3 1 0 1.231142 -2.129212 -0.161697 4 1 0 0.796921 -1.263609 1.316057 5 6 0 1.410291 1.205721 0.328618 6 1 0 1.951769 -0.065743 -1.254251 7 1 0 1.855084 2.097175 -0.105405 8 1 0 0.925454 1.335072 1.290757 9 6 0 -1.410402 1.205593 -0.328616 10 6 0 -1.467148 0.012938 0.280506 11 1 0 -1.855275 2.097006 0.105408 12 1 0 -0.925582 1.334990 -1.290758 13 6 0 -0.757975 -1.216459 -0.220489 14 1 0 -1.951757 -0.065921 1.254255 15 1 0 -1.230949 -2.129323 0.161691 16 1 0 -0.796806 -1.263675 -1.316060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505105 0.000000 3 H 1.096852 2.158515 0.000000 4 H 1.097275 2.151307 1.766798 0.000000 5 C 2.510716 1.340401 3.375541 2.729258 0.000000 6 H 2.218947 1.090529 2.443538 3.061869 2.101260 7 H 3.505615 2.127121 4.272565 3.799359 1.086695 8 H 2.771906 2.123672 3.768863 2.601981 1.085132 9 C 3.296948 3.115241 4.257528 3.697862 2.896251 10 C 2.542935 2.987445 3.473488 2.797846 3.115237 11 H 4.221553 3.940839 5.240060 4.448994 3.392364 12 H 3.410006 2.914316 4.234020 4.063891 2.845240 13 C 1.578892 2.542936 2.189329 2.186526 3.296946 14 H 3.120178 3.748418 4.048819 2.998917 3.711771 15 H 2.189328 3.473488 2.483239 2.488831 4.257526 16 H 2.186526 2.797847 2.488831 3.077012 3.697859 6 7 8 9 10 6 H 0.000000 7 H 2.451002 0.000000 8 H 3.081019 1.842357 0.000000 9 C 3.711778 3.392365 2.845235 0.000000 10 C 3.748422 3.940837 2.914308 1.340401 0.000000 11 H 4.584730 3.716343 3.117379 1.086695 2.127121 12 H 3.200396 3.117386 3.176563 1.085132 2.123672 13 C 3.120181 4.221551 3.410002 2.510716 1.505105 14 H 4.640056 4.584724 3.200384 2.101260 1.090529 15 H 4.048821 5.240059 4.234017 3.375540 2.158515 16 H 2.998921 4.448991 4.063885 2.729255 2.151307 11 12 13 14 15 11 H 0.000000 12 H 1.842357 0.000000 13 C 3.505614 2.771905 0.000000 14 H 2.451002 3.081019 2.218946 0.000000 15 H 4.272565 3.768861 1.096852 2.443540 0.000000 16 H 3.799356 2.601976 1.097275 3.061870 1.766798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5599658 3.3780197 2.2046757 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3147345992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548743128 A.U. after 11 cycles Convg = 0.3859D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D+01 7.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-02 5.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-05 1.53D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-08 2.98D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-11 7.51D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-15 1.23D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538874 0.001207757 0.000719539 2 6 0.002323116 -0.000387735 0.000097159 3 1 -0.000060847 0.000035673 0.000222608 4 1 -0.000125273 0.000229755 0.000060176 5 6 0.008406232 -0.000673203 0.000718823 6 1 0.000207778 -0.000210265 0.000039209 7 1 0.001063292 -0.000314058 0.000152594 8 1 0.000692211 0.000112646 0.000019484 9 6 -0.008406160 -0.000673966 -0.000718769 10 6 -0.002323089 -0.000387959 -0.000097209 11 1 -0.001063263 -0.000314160 -0.000152585 12 1 -0.000692231 0.000112588 -0.000019484 13 6 0.000538769 0.001207776 -0.000719550 14 1 -0.000207760 -0.000210286 -0.000039213 15 1 0.000060846 0.000035677 -0.000222605 16 1 0.000125254 0.000229761 -0.000060176 ------------------------------------------------------------------- Cartesian Forces: Max 0.008406232 RMS 0.001841854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 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 = 0.32095 NET REACTION COORDINATE UP TO THIS POINT = 5.13342 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756174 -1.212089 0.223274 2 6 0 1.475125 0.011345 -0.280215 3 1 0 1.228772 -2.128214 -0.151933 4 1 0 0.791396 -1.253635 1.319276 5 6 0 1.438941 1.203386 0.331087 6 1 0 1.959863 -0.074353 -1.253392 7 1 0 1.899188 2.087649 -0.101393 8 1 0 0.953658 1.339374 1.292338 9 6 0 -1.439052 1.203256 -0.331085 10 6 0 -1.475124 0.011211 0.280216 11 1 0 -1.899377 2.087477 0.101398 12 1 0 -0.953787 1.339289 -1.292339 13 6 0 -0.756063 -1.212156 -0.223277 14 1 0 -1.959849 -0.074531 1.253396 15 1 0 -1.228579 -2.128325 0.151927 16 1 0 -0.791282 -1.253701 -1.319279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505716 0.000000 3 H 1.097003 2.157512 0.000000 4 H 1.097355 2.150821 1.766534 0.000000 5 C 2.512431 1.340135 3.372986 2.726313 0.000000 6 H 2.218976 1.090591 2.442550 3.061803 2.101083 7 H 3.507158 2.126699 4.269135 3.796009 1.086641 8 H 2.773421 2.123326 3.766401 2.598221 1.085355 9 C 3.310622 3.148915 4.271776 3.706063 2.953187 10 C 2.545269 3.003008 3.474902 2.795818 3.148912 11 H 4.237209 3.980354 5.255620 4.459430 3.461032 12 H 3.424993 2.947447 4.252960 4.073015 2.894672 13 C 1.576791 2.545270 2.187195 2.185366 3.310620 14 H 3.119610 3.762763 4.044733 2.993990 3.746398 15 H 2.187195 3.474903 2.476067 2.491604 4.271774 16 H 2.185366 2.795818 2.491604 3.076824 3.706060 6 7 8 9 10 6 H 0.000000 7 H 2.450517 0.000000 8 H 3.080879 1.842940 0.000000 9 C 3.746405 3.461033 2.894666 0.000000 10 C 3.762766 3.980352 2.947439 1.340135 0.000000 11 H 4.626305 3.803974 3.180850 1.086641 2.126699 12 H 3.238712 3.180858 3.212305 1.085355 2.123327 13 C 3.119613 4.237207 3.424988 2.512431 1.505716 14 H 4.652754 4.626299 3.238699 2.101083 1.090591 15 H 4.044735 5.255619 4.252956 3.372985 2.157511 16 H 2.993994 4.459428 4.073009 2.726310 2.150820 11 12 13 14 15 11 H 0.000000 12 H 1.842940 0.000000 13 C 3.507158 2.773420 0.000000 14 H 2.450518 3.080879 2.218975 0.000000 15 H 4.269134 3.766399 1.097003 2.442551 0.000000 16 H 3.796007 2.598217 1.097354 3.061804 1.766534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5784221 3.3114844 2.1813516 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7929724255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549985329 A.U. after 10 cycles Convg = 0.5858D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D+01 7.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-02 5.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-08 2.98D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-11 7.41D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-15 1.19D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464358 0.001147814 0.000800173 2 6 0.002067105 -0.000374301 0.000138438 3 1 -0.000056476 0.000035849 0.000232223 4 1 -0.000130434 0.000226355 0.000061971 5 6 0.007308841 -0.000659545 0.000516352 6 1 0.000151656 -0.000187977 0.000024144 7 1 0.000892809 -0.000279243 0.000101840 8 1 0.000641118 0.000091548 0.000027770 9 6 -0.007308799 -0.000660225 -0.000516307 10 6 -0.002067057 -0.000374501 -0.000138467 11 1 -0.000892782 -0.000279325 -0.000101829 12 1 -0.000641134 0.000091493 -0.000027769 13 6 0.000464255 0.001147831 -0.000800197 14 1 -0.000151634 -0.000187993 -0.000024144 15 1 0.000056475 0.000035853 -0.000232224 16 1 0.000130415 0.000226365 -0.000061973 ------------------------------------------------------------------- Cartesian Forces: Max 0.007308841 RMS 0.001610143 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 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 = 0.32095 NET REACTION COORDINATE UP TO THIS POINT = 5.45437 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754235 -1.207438 0.226747 2 6 0 1.483128 0.009441 -0.279765 3 1 0 1.226383 -2.127216 -0.140439 4 1 0 0.784835 -1.242468 1.323191 5 6 0 1.467430 1.200840 0.333172 6 1 0 1.966416 -0.083178 -1.253103 7 1 0 1.941669 2.077879 -0.098767 8 1 0 0.983563 1.343434 1.294432 9 6 0 -1.467541 1.200707 -0.333170 10 6 0 -1.483127 0.009307 0.279766 11 1 0 -1.941857 2.077703 0.098772 12 1 0 -0.983692 1.343346 -1.294433 13 6 0 -0.754125 -1.207505 -0.226750 14 1 0 -1.966401 -0.083357 1.253107 15 1 0 -1.226191 -2.127327 0.140433 16 1 0 -0.784722 -1.242534 -1.323194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506199 0.000000 3 H 1.097151 2.156533 0.000000 4 H 1.097429 2.150431 1.766340 0.000000 5 C 2.513916 1.339914 3.370217 2.723201 0.000000 6 H 2.218851 1.090657 2.442081 3.062250 2.100942 7 H 3.508456 2.126371 4.265700 3.792747 1.086587 8 H 2.774795 2.123016 3.763406 2.593686 1.085579 9 C 3.323997 3.182517 4.285959 3.712928 3.009662 10 C 2.547365 3.018566 3.476025 2.792728 3.182513 11 H 4.251758 4.018895 5.270324 4.467392 3.528041 12 H 3.441058 2.982290 4.273281 4.082411 2.945744 13 C 1.575059 2.547365 2.185345 2.184477 3.323995 14 H 3.117504 3.775918 4.038961 2.986261 3.779767 15 H 2.185345 3.476025 2.468604 2.495219 4.285958 16 H 2.184477 2.792728 2.495219 3.076827 3.712925 6 7 8 9 10 6 H 0.000000 7 H 2.450158 0.000000 8 H 3.080772 1.843470 0.000000 9 C 3.779774 3.528043 2.945738 0.000000 10 C 3.775922 4.018893 2.982281 1.339914 0.000000 11 H 4.666001 3.888547 3.244509 1.086587 2.126371 12 H 3.277166 3.244517 3.251510 1.085579 2.123016 13 C 3.117508 4.251756 3.441053 2.513916 1.506198 14 H 4.663490 4.665995 3.277152 2.100942 1.090657 15 H 4.038963 5.270323 4.273278 3.370216 2.156533 16 H 2.986265 4.467390 4.082404 2.723199 2.150431 11 12 13 14 15 11 H 0.000000 12 H 1.843470 0.000000 13 C 3.508456 2.774795 0.000000 14 H 2.450158 3.080773 2.218851 0.000000 15 H 4.265699 3.763405 1.097151 2.442083 0.000000 16 H 3.792745 2.593683 1.097429 3.062251 1.766340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5983780 3.2468669 2.1586526 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2900780696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551070958 A.U. after 11 cycles Convg = 0.3558D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D+01 7.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-02 4.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-08 2.97D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-11 7.29D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-15 1.16D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416305 0.001071755 0.000857063 2 6 0.001789035 -0.000347612 0.000166327 3 1 -0.000052289 0.000037550 0.000238493 4 1 -0.000133641 0.000220801 0.000060202 5 6 0.006349272 -0.000643311 0.000361523 6 1 0.000100136 -0.000166091 0.000012693 7 1 0.000750142 -0.000246691 0.000060940 8 1 0.000591971 0.000074028 0.000031086 9 6 -0.006349253 -0.000643905 -0.000361484 10 6 -0.001788975 -0.000347781 -0.000166342 11 1 -0.000750119 -0.000246760 -0.000060929 12 1 -0.000591987 0.000073979 -0.000031084 13 6 0.000416215 0.001071774 -0.000857098 14 1 -0.000100112 -0.000166102 -0.000012691 15 1 0.000052287 0.000037553 -0.000238495 16 1 0.000133622 0.000220813 -0.000060205 ------------------------------------------------------------------- Cartesian Forces: Max 0.006349272 RMS 0.001405597 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 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 = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 5.77531 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752208 -1.202487 0.230916 2 6 0 1.490956 0.007393 -0.279163 3 1 0 1.224016 -2.126194 -0.127171 4 1 0 0.777196 -1.230110 1.327785 5 6 0 1.495743 1.198085 0.334904 6 1 0 1.971193 -0.092136 -1.253410 7 1 0 1.982593 2.067885 -0.097518 8 1 0 1.015086 1.347267 1.297024 9 6 0 -1.495853 1.197950 -0.334902 10 6 0 -1.490955 0.007257 0.279164 11 1 0 -1.982781 2.067705 0.097523 12 1 0 -1.015216 1.347177 -1.297024 13 6 0 -0.752098 -1.202554 -0.230919 14 1 0 -1.971177 -0.092316 1.253414 15 1 0 -1.223823 -2.126305 0.127164 16 1 0 -0.777084 -1.230175 -1.327788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506565 0.000000 3 H 1.097298 2.155586 0.000000 4 H 1.097501 2.150150 1.766214 0.000000 5 C 2.515235 1.339720 3.367222 2.719973 0.000000 6 H 2.218565 1.090730 2.442147 3.063198 2.100825 7 H 3.509566 2.126107 4.262232 3.789623 1.086537 8 H 2.776137 2.122753 3.759909 2.588515 1.085800 9 C 3.337069 3.215830 4.300090 3.718434 3.065662 10 C 2.549037 3.033730 3.476750 2.788403 3.215826 11 H 4.265222 4.056307 5.284205 4.472874 3.593427 12 H 3.458204 3.018603 4.295000 4.092037 2.998388 13 C 1.573604 2.549037 2.183781 2.183817 3.337067 14 H 3.113649 3.787493 4.031369 2.975510 3.811605 15 H 2.183781 3.476750 2.461016 2.499746 4.300089 16 H 2.183817 2.788403 2.499746 3.076987 3.718431 6 7 8 9 10 6 H 0.000000 7 H 2.449880 0.000000 8 H 3.080704 1.843938 0.000000 9 C 3.811613 3.593428 2.998381 0.000000 10 C 3.787497 4.056305 3.018593 1.339720 0.000000 11 H 4.703599 3.970167 3.308328 1.086537 2.126107 12 H 3.315443 3.308337 3.294118 1.085800 2.122753 13 C 3.113653 4.265221 3.458199 2.515235 1.506565 14 H 4.671879 4.703593 3.315429 2.100825 1.090730 15 H 4.031372 5.284205 4.294995 3.367221 2.155586 16 H 2.975515 4.472872 4.092030 2.719971 2.150150 11 12 13 14 15 11 H 0.000000 12 H 1.843938 0.000000 13 C 3.509566 2.776137 0.000000 14 H 2.449880 3.080704 2.218564 0.000000 15 H 4.262231 3.759907 1.097298 2.442148 0.000000 16 H 3.789621 2.588512 1.097501 3.063198 1.766214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6196821 3.1844799 2.1367057 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8094174424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552019725 A.U. after 11 cycles Convg = 0.4632D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D+01 5.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D+01 7.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-02 4.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-05 1.48D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-08 2.97D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-11 7.13D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-15 1.12D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382102 0.000985522 0.000885907 2 6 0.001515894 -0.000311606 0.000184552 3 1 -0.000048857 0.000040608 0.000239965 4 1 -0.000133790 0.000212232 0.000054660 5 6 0.005507858 -0.000622980 0.000242778 6 1 0.000055594 -0.000144643 0.000005526 7 1 0.000630924 -0.000218098 0.000029384 8 1 0.000545454 0.000059320 0.000029389 9 6 -0.005507855 -0.000623490 -0.000242740 10 6 -0.001515828 -0.000311741 -0.000184560 11 1 -0.000630906 -0.000218157 -0.000029374 12 1 -0.000545471 0.000059277 -0.000029383 13 6 0.000382028 0.000985548 -0.000885948 14 1 -0.000055569 -0.000144650 -0.000005524 15 1 0.000048856 0.000040612 -0.000239969 16 1 0.000133772 0.000212244 -0.000054664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507858 RMS 0.001225000 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 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 = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 6.09626 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750055 -1.197285 0.235746 2 6 0 1.498470 0.005234 -0.278415 3 1 0 1.221686 -2.125116 -0.112210 4 1 0 0.768517 -1.216644 1.332989 5 6 0 1.523859 1.195130 0.336304 6 1 0 1.974100 -0.101139 -1.254285 7 1 0 2.022076 2.057669 -0.097605 8 1 0 1.048126 1.350903 1.300063 9 6 0 -1.523970 1.194992 -0.336301 10 6 0 -1.498469 0.005098 0.278416 11 1 0 -2.022263 2.057485 0.097611 12 1 0 -1.048258 1.350810 -1.300064 13 6 0 -0.749946 -1.197351 -0.235749 14 1 0 -1.974083 -0.101320 1.254290 15 1 0 -1.221493 -2.125226 0.112203 16 1 0 -0.768406 -1.216708 -1.332992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506831 0.000000 3 H 1.097442 2.154675 0.000000 4 H 1.097569 2.149986 1.766149 0.000000 5 C 2.516452 1.339543 3.364001 2.716721 0.000000 6 H 2.218111 1.090808 2.442733 3.064600 2.100715 7 H 3.510539 2.125875 4.258700 3.786705 1.086494 8 H 2.777567 2.122552 3.755975 2.582937 1.086011 9 C 3.349838 3.248695 4.314158 3.722635 3.121162 10 C 2.550177 3.048230 3.477016 2.782804 3.248690 11 H 4.277657 4.092517 5.297299 4.475995 3.657268 12 H 3.476410 3.056169 4.318067 4.101885 3.052494 13 C 1.572358 2.550178 2.182508 2.183355 3.349835 14 H 3.107973 3.797257 4.021941 2.961755 3.841754 15 H 2.182508 3.477017 2.453464 2.505190 4.314156 16 H 2.183355 2.782805 2.505190 3.077269 3.722632 6 7 8 9 10 6 H 0.000000 7 H 2.449626 0.000000 8 H 3.080674 1.844335 0.000000 9 C 3.841763 3.657270 3.052487 0.000000 10 C 3.797262 4.092514 3.056158 1.339543 0.000000 11 H 4.739009 4.049047 3.372305 1.086494 2.125875 12 H 3.353342 3.372315 3.339984 1.086011 2.122553 13 C 3.107977 4.277656 3.476404 2.516452 1.506830 14 H 4.677724 4.739001 3.353326 2.100715 1.090808 15 H 4.021944 5.297298 4.318062 3.364000 2.154675 16 H 2.961761 4.475993 4.101877 2.716720 2.149986 11 12 13 14 15 11 H 0.000000 12 H 1.844335 0.000000 13 C 3.510538 2.777568 0.000000 14 H 2.449625 3.080675 2.218110 0.000000 15 H 4.258699 3.755974 1.097442 2.442734 0.000000 16 H 3.786703 2.582934 1.097569 3.064600 1.766150 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6422049 3.1244791 2.1155663 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3525465957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552848744 A.U. after 11 cycles Convg = 0.7406D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D+01 5.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-02 4.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-08 2.98D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-11 6.95D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-15 1.10D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353188 0.000893774 0.000883974 2 6 0.001264955 -0.000269092 0.000194952 3 1 -0.000046424 0.000044558 0.000235558 4 1 -0.000130312 0.000200308 0.000045531 5 6 0.004775384 -0.000598009 0.000152544 6 1 0.000019399 -0.000123817 0.000002816 7 1 0.000531238 -0.000193876 0.000006124 8 1 0.000500511 0.000046442 0.000024058 9 6 -0.004775392 -0.000598438 -0.000152506 10 6 -0.001264891 -0.000269196 -0.000194958 11 1 -0.000531225 -0.000193928 -0.000006114 12 1 -0.000500525 0.000046401 -0.000024048 13 6 0.000353129 0.000893808 -0.000884019 14 1 -0.000019376 -0.000123819 -0.000002816 15 1 0.000046423 0.000044564 -0.000235561 16 1 0.000130295 0.000200320 -0.000045534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004775392 RMS 0.001066704 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 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 = 0.32095 NET REACTION COORDINATE UP TO THIS POINT = 6.41720 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747769 -1.191880 0.241140 2 6 0 1.505590 0.003012 -0.277535 3 1 0 1.219388 -2.123937 -0.095807 4 1 0 0.758943 -1.202249 1.338667 5 6 0 1.551781 1.191979 0.337407 6 1 0 1.975167 -0.110074 -1.255673 7 1 0 2.060267 2.047226 -0.098926 8 1 0 1.082553 1.354342 1.303489 9 6 0 -1.551892 1.191839 -0.337404 10 6 0 -1.505587 0.002876 0.277536 11 1 0 -2.060454 2.047039 0.098933 12 1 0 -1.082685 1.354247 -1.303490 13 6 0 -0.747661 -1.191946 -0.241144 14 1 0 -1.975148 -0.110254 1.255677 15 1 0 -1.219195 -2.124047 0.095799 16 1 0 -0.758834 -1.202312 -1.338671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507011 0.000000 3 H 1.097582 2.153799 0.000000 4 H 1.097633 2.149941 1.766135 0.000000 5 C 2.517635 1.339377 3.360574 2.713567 0.000000 6 H 2.217489 1.090892 2.443795 3.066373 2.100595 7 H 3.511425 2.125648 4.255078 3.784072 1.086458 8 H 2.779193 2.122426 3.751690 2.577231 1.086210 9 C 3.362332 3.281020 4.328133 3.725699 3.176187 10 C 2.550761 3.061910 3.476810 2.776045 3.281014 11 H 4.289165 4.127522 5.309644 4.477032 3.719710 12 H 3.495598 3.094767 4.342326 4.111966 3.107940 13 C 1.571276 2.550762 2.181515 2.183063 3.362329 14 H 3.100561 3.805141 4.010796 2.945266 3.870176 15 H 2.181515 3.476810 2.446099 2.511467 4.328131 16 H 2.183063 2.776046 2.511467 3.077627 3.725696 6 7 8 9 10 6 H 0.000000 7 H 2.449337 0.000000 8 H 3.080679 1.844663 0.000000 9 C 3.870186 3.719712 3.107932 0.000000 10 C 3.805146 4.127519 3.094756 1.339376 0.000000 11 H 4.772245 4.125468 3.436463 1.086458 2.125648 12 H 3.390720 3.436473 3.388893 1.086210 2.122426 13 C 3.100565 4.289163 3.495591 2.517635 1.507011 14 H 4.681011 4.772237 3.390702 2.100595 1.090892 15 H 4.010799 5.309643 4.342321 3.360573 2.153799 16 H 2.945273 4.477030 4.111958 2.713565 2.149941 11 12 13 14 15 11 H 0.000000 12 H 1.844663 0.000000 13 C 3.511424 2.779194 0.000000 14 H 2.449336 3.080680 2.217488 0.000000 15 H 4.255077 3.751689 1.097582 2.443796 0.000000 16 H 3.784072 2.577229 1.097633 3.066374 1.766135 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6658346 3.0668538 2.0952143 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9190364917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553573579 A.U. after 11 cycles Convg = 0.7604D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D+01 7.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-02 4.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-08 2.99D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-11 6.73D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-15 1.07D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324760 0.000802219 0.000851226 2 6 0.001048121 -0.000221786 0.000197747 3 1 -0.000044842 0.000048729 0.000224890 4 1 -0.000123218 0.000185659 0.000033688 5 6 0.004147689 -0.000571211 0.000089799 6 1 -0.000008222 -0.000103622 0.000003748 7 1 0.000448703 -0.000173814 -0.000009420 8 1 0.000458236 0.000034061 0.000017416 9 6 -0.004147693 -0.000571570 -0.000089764 10 6 -0.001048072 -0.000221870 -0.000197750 11 1 -0.000448692 -0.000173859 0.000009428 12 1 -0.000458244 0.000034019 -0.000017406 13 6 0.000324712 0.000802259 -0.000851269 14 1 0.000008240 -0.000103621 -0.000003750 15 1 0.000044839 0.000048735 -0.000224894 16 1 0.000123202 0.000185671 -0.000033690 ------------------------------------------------------------------- Cartesian Forces: Max 0.004147693 RMS 0.000930009 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 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 = 0.32096 NET REACTION COORDINATE UP TO THIS POINT = 6.73816 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745375 -1.186318 0.246934 2 6 0 1.512286 0.000794 -0.276556 3 1 0 1.217098 -2.122604 -0.078377 4 1 0 0.748735 -1.187174 1.344620 5 6 0 1.579545 1.188622 0.338304 6 1 0 1.974495 -0.118758 -1.257527 7 1 0 2.097338 2.036561 -0.101252 8 1 0 1.118278 1.357474 1.307316 9 6 0 -1.579656 1.188479 -0.338302 10 6 0 -1.512283 0.000657 0.276557 11 1 0 -2.097524 2.036370 0.101259 12 1 0 -1.118411 1.357375 -1.307316 13 6 0 -0.745267 -1.186384 -0.246938 14 1 0 -1.974475 -0.118939 1.257531 15 1 0 -1.216905 -2.122714 0.078370 16 1 0 -0.748627 -1.187236 -1.344624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507125 0.000000 3 H 1.097717 2.152958 0.000000 4 H 1.097691 2.149997 1.766158 0.000000 5 C 2.518834 1.339221 3.356964 2.710594 0.000000 6 H 2.216714 1.090979 2.445290 3.068415 2.100454 7 H 3.512262 2.125410 4.251353 3.781765 1.086426 8 H 2.781068 2.122374 3.747112 2.571612 1.086399 9 C 3.374600 3.312780 4.341965 3.727916 3.230842 10 C 2.550844 3.074728 3.476167 2.768376 3.312774 11 H 4.299885 4.161375 5.321283 4.476424 3.780965 12 H 3.515646 3.134222 4.367510 4.122345 3.164729 13 C 1.570326 2.550845 2.180779 2.182911 3.374597 14 H 3.091632 3.811202 3.998182 2.926531 3.896889 15 H 2.180779 3.476167 2.439045 2.518405 4.341963 16 H 2.182911 2.768377 2.518406 3.078007 3.727912 6 7 8 9 10 6 H 0.000000 7 H 2.448972 0.000000 8 H 3.080713 1.844934 0.000000 9 C 3.896900 3.780967 3.164721 0.000000 10 C 3.811207 4.161371 3.134209 1.339220 0.000000 11 H 4.803354 4.199747 3.500979 1.086426 2.125409 12 H 3.427465 3.500989 3.440796 1.086399 2.122375 13 C 3.091637 4.299884 3.515639 2.518834 1.507125 14 H 4.681867 4.803345 3.427446 2.100454 1.090979 15 H 3.998186 5.321281 4.367504 3.356963 2.152958 16 H 2.926537 4.476422 4.122337 2.710593 2.149997 11 12 13 14 15 11 H 0.000000 12 H 1.844934 0.000000 13 C 3.512262 2.781070 0.000000 14 H 2.448972 3.080713 2.216714 0.000000 15 H 4.251352 3.747112 1.097717 2.445291 0.000000 16 H 3.781764 2.571610 1.097691 3.068416 1.766158 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6905176 3.0114227 2.0755722 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5067315674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554208792 A.U. after 11 cycles Convg = 0.6099D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D+01 7.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 4.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-08 2.98D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-11 6.51D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-15 1.05D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294441 0.000717136 0.000791220 2 6 0.000870655 -0.000170385 0.000193220 3 1 -0.000043675 0.000052254 0.000208549 4 1 -0.000112983 0.000169523 0.000020788 5 6 0.003615999 -0.000548139 0.000057234 6 1 -0.000028367 -0.000083679 0.000006717 7 1 0.000381137 -0.000157029 -0.000017661 8 1 0.000421356 0.000020516 0.000010907 9 6 -0.003615977 -0.000548443 -0.000057206 10 6 -0.000870631 -0.000170459 -0.000193220 11 1 -0.000381127 -0.000157067 0.000017666 12 1 -0.000421359 0.000020472 -0.000010901 13 6 0.000294397 0.000717180 -0.000791253 14 1 0.000028377 -0.000083676 -0.000006720 15 1 0.000043672 0.000052260 -0.000208553 16 1 0.000112969 0.000169536 -0.000020788 ------------------------------------------------------------------- Cartesian Forces: Max 0.003615999 RMS 0.000813351 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 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 = 0.32097 NET REACTION COORDINATE UP TO THIS POINT = 7.05913 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742923 -1.180625 0.252921 2 6 0 1.518574 -0.001335 -0.275529 3 1 0 1.214780 -2.121061 -0.060438 4 1 0 0.738226 -1.171683 1.350614 5 6 0 1.607201 1.185012 0.339166 6 1 0 1.972180 -0.126917 -1.259855 7 1 0 2.133434 2.025701 -0.104201 8 1 0 1.155327 1.360018 1.311702 9 6 0 -1.607312 1.184867 -0.339163 10 6 0 -1.518571 -0.001473 0.275530 11 1 0 -2.133620 2.025507 0.104209 12 1 0 -1.155460 1.359916 -1.311702 13 6 0 -0.742815 -1.180691 -0.252925 14 1 0 -1.972159 -0.127097 1.259859 15 1 0 -1.214588 -2.121170 0.060430 16 1 0 -0.738119 -1.171744 -1.350618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507189 0.000000 3 H 1.097845 2.152159 0.000000 4 H 1.097740 2.150116 1.766208 0.000000 5 C 2.520050 1.339076 3.353177 2.707796 0.000000 6 H 2.215822 1.091067 2.447216 3.070624 2.100295 7 H 3.513059 2.125155 4.247526 3.779730 1.086395 8 H 2.783157 2.122388 3.742220 2.566125 1.086574 9 C 3.386697 3.343993 4.355577 3.729642 3.285305 10 C 2.550542 3.086732 3.475160 2.760133 3.343987 11 H 4.309976 4.194139 5.332252 4.474712 3.841273 12 H 3.536417 3.174447 4.393279 4.133155 3.223081 13 C 1.569490 2.550543 2.180258 2.182866 3.386694 14 H 3.081480 3.815554 3.984427 2.906129 3.921878 15 H 2.180258 3.475161 2.432373 2.525783 4.355574 16 H 2.182865 2.760133 2.525784 3.078352 3.729638 6 7 8 9 10 6 H 0.000000 7 H 2.448531 0.000000 8 H 3.080768 1.845159 0.000000 9 C 3.921889 3.841275 3.223074 0.000000 10 C 3.815558 4.194135 3.174435 1.339076 0.000000 11 H 4.832307 4.272140 3.566242 1.086395 2.125155 12 H 3.463450 3.566251 3.495995 1.086574 2.122389 13 C 3.081484 4.309974 3.536411 2.520051 1.507188 14 H 4.680467 4.832297 3.463433 2.100294 1.091067 15 H 3.984431 5.332251 4.393273 3.353176 2.152159 16 H 2.906135 4.474710 4.133147 2.707795 2.150116 11 12 13 14 15 11 H 0.000000 12 H 1.845159 0.000000 13 C 3.513059 2.783158 0.000000 14 H 2.448530 3.080768 2.215821 0.000000 15 H 4.247525 3.742219 1.097845 2.447217 0.000000 16 H 3.779730 2.566124 1.097740 3.070625 1.766208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7163050 2.9578873 2.0565448 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1127771833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554767265 A.U. after 10 cycles Convg = 0.9113D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D+01 7.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-02 4.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-08 2.98D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-11 6.28D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-15 1.05D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261694 0.000641891 0.000710708 2 6 0.000728812 -0.000115327 0.000182312 3 1 -0.000042355 0.000054382 0.000187865 4 1 -0.000100078 0.000152490 0.000008807 5 6 0.003164950 -0.000532335 0.000054687 6 1 -0.000042973 -0.000063474 0.000010300 7 1 0.000325867 -0.000141960 -0.000019579 8 1 0.000389566 0.000004507 0.000003526 9 6 -0.003164893 -0.000532601 -0.000054670 10 6 -0.000728814 -0.000115397 -0.000182310 11 1 -0.000325855 -0.000141991 0.000019580 12 1 -0.000389565 0.000004466 -0.000003524 13 6 0.000261643 0.000641930 -0.000710725 14 1 0.000042975 -0.000063471 -0.000010304 15 1 0.000042350 0.000054388 -0.000187867 16 1 0.000100064 0.000152501 -0.000008806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164950 RMS 0.000713690 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 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 = 0.32097 NET REACTION COORDINATE UP TO THIS POINT = 7.38010 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740474 -1.174810 0.258885 2 6 0 1.524496 -0.003280 -0.274516 3 1 0 1.212403 -2.119252 -0.042520 4 1 0 0.727776 -1.156027 1.356429 5 6 0 1.634810 1.181084 0.340205 6 1 0 1.968327 -0.134234 -1.262687 7 1 0 2.168694 2.014693 -0.107289 8 1 0 1.193701 1.361588 1.316841 9 6 0 -1.634920 1.180936 -0.340202 10 6 0 -1.524493 -0.003418 0.274517 11 1 0 -2.168878 2.014495 0.107296 12 1 0 -1.193834 1.361482 -1.316840 13 6 0 -0.740366 -1.174876 -0.258890 14 1 0 -1.968307 -0.134414 1.262691 15 1 0 -1.212211 -2.119361 0.042512 16 1 0 -0.727671 -1.156086 -1.356433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507213 0.000000 3 H 1.097968 2.151410 0.000000 4 H 1.097778 2.150249 1.766274 0.000000 5 C 2.521247 1.338943 3.349198 2.705089 0.000000 6 H 2.214861 1.091155 2.449598 3.072914 2.100133 7 H 3.513805 2.124892 4.243605 3.777853 1.086364 8 H 2.785319 2.122429 3.736905 2.560671 1.086727 9 C 3.398668 3.374699 4.368880 3.731259 3.339774 10 C 2.549996 3.098027 3.473884 2.751683 3.374693 11 H 4.319604 4.225897 5.342600 4.472488 3.900880 12 H 3.557701 3.215327 4.419206 4.144491 3.283225 13 C 1.568750 2.549996 2.179902 2.182900 3.398665 14 H 3.070430 3.818359 3.969896 2.884674 3.945119 15 H 2.179901 3.473884 2.426105 2.533366 4.368877 16 H 2.182900 2.751684 2.533366 3.078628 3.731255 6 7 8 9 10 6 H 0.000000 7 H 2.448056 0.000000 8 H 3.080827 1.845346 0.000000 9 C 3.945129 3.900882 3.283219 0.000000 10 C 3.818364 4.225893 3.215316 1.338943 0.000000 11 H 4.859049 4.342876 3.632661 1.086364 2.124892 12 H 3.498480 3.632669 3.554799 1.086727 2.122429 13 C 3.070434 4.319602 3.557695 2.521248 1.507213 14 H 4.677031 4.859040 3.498463 2.100133 1.091155 15 H 3.969899 5.342598 4.419201 3.349197 2.151410 16 H 2.884680 4.472486 4.144484 2.705088 2.150249 11 12 13 14 15 11 H 0.000000 12 H 1.845346 0.000000 13 C 3.513805 2.785319 0.000000 14 H 2.448056 3.080827 2.214860 0.000000 15 H 4.243605 3.736903 1.097968 2.449599 0.000000 16 H 3.777853 2.560669 1.097778 3.072915 1.766275 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7433605 2.9059164 2.0380387 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7345566380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555258918 A.U. after 10 cycles Convg = 0.3549D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+01 7.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-02 4.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-08 2.96D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-11 6.20D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-15 1.06D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226762 0.000575287 0.000616439 2 6 0.000614102 -0.000057720 0.000165938 3 1 -0.000040414 0.000054741 0.000164167 4 1 -0.000084974 0.000134239 -0.000000700 5 6 0.002774571 -0.000522749 0.000072771 6 1 -0.000052818 -0.000043300 0.000014265 7 1 0.000280211 -0.000127359 -0.000016740 8 1 0.000356697 -0.000012979 -0.000005754 9 6 -0.002774489 -0.000522986 -0.000072768 10 6 -0.000614120 -0.000057786 -0.000165938 11 1 -0.000280197 -0.000127382 0.000016737 12 1 -0.000356689 -0.000013015 0.000005753 13 6 0.000226701 0.000575314 -0.000616439 14 1 0.000052813 -0.000043296 -0.000014266 15 1 0.000040409 0.000054746 -0.000164167 16 1 0.000084959 0.000134246 0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002774571 RMS 0.000626871 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 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 = 0.32097 NET REACTION COORDINATE UP TO THIS POINT = 7.70107 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738085 -1.168871 0.264630 2 6 0 1.530132 -0.004959 -0.273576 3 1 0 1.209944 -2.117129 -0.025113 4 1 0 0.717732 -1.140443 1.361881 5 6 0 1.662430 1.176774 0.341598 6 1 0 1.963222 -0.140483 -1.265980 7 1 0 2.203345 2.003563 -0.110007 8 1 0 1.233120 1.361869 1.322754 9 6 0 -1.662539 1.176624 -0.341594 10 6 0 -1.530130 -0.005097 0.273577 11 1 0 -2.203527 2.003363 0.110014 12 1 0 -1.233251 1.361759 -1.322752 13 6 0 -0.737978 -1.168936 -0.264634 14 1 0 -1.963201 -0.140662 1.265984 15 1 0 -1.209752 -2.117237 0.025106 16 1 0 -0.717628 -1.140502 -1.361885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507214 0.000000 3 H 1.098087 2.150701 0.000000 4 H 1.097807 2.150357 1.766335 0.000000 5 C 2.522377 1.338818 3.344998 2.702393 0.000000 6 H 2.213890 1.091237 2.452408 3.075194 2.099988 7 H 3.514495 2.124648 4.239593 3.776013 1.086331 8 H 2.787351 2.122429 3.731046 2.555136 1.086846 9 C 3.410550 3.404984 4.381795 3.733138 3.394432 10 C 2.549362 3.108791 3.472448 2.743410 3.404979 11 H 4.328978 4.256843 5.352429 4.470396 3.960114 12 H 3.579111 3.256528 4.444742 4.156273 3.345033 13 C 1.568083 2.549362 2.179643 2.182992 3.410547 14 H 3.058900 3.819953 3.955022 2.862894 3.966778 15 H 2.179642 3.472448 2.420217 2.540923 4.381793 16 H 2.182992 2.743410 2.540924 3.078824 3.733135 6 7 8 9 10 6 H 0.000000 7 H 2.447624 0.000000 8 H 3.080853 1.845511 0.000000 9 C 3.966787 3.960116 3.345028 0.000000 10 C 3.819957 4.256840 3.256519 1.338818 0.000000 11 H 4.883772 4.412361 3.700378 1.086331 2.124648 12 H 3.532335 3.700385 3.616861 1.086846 2.122428 13 C 3.058904 4.328977 3.579106 2.522377 1.507214 14 H 4.672006 4.883764 3.532321 2.099988 1.091238 15 H 3.955025 5.352428 4.444738 3.344997 2.150701 16 H 2.862899 4.470394 4.156268 2.702392 2.150357 11 12 13 14 15 11 H 0.000000 12 H 1.845511 0.000000 13 C 3.514495 2.787351 0.000000 14 H 2.447625 3.080852 2.213890 0.000000 15 H 4.239593 3.731044 1.098087 2.452410 0.000000 16 H 3.776012 2.555134 1.097807 3.075195 1.766335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7719490 2.8551841 2.0199375 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3695910825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555690041 A.U. after 10 cycles Convg = 0.8345D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D+01 7.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-02 4.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-08 2.94D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-11 6.15D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-15 1.06D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189601 0.000513214 0.000513360 2 6 0.000518851 0.000000217 0.000146331 3 1 -0.000037547 0.000053207 0.000138391 4 1 -0.000068702 0.000114857 -0.000007262 5 6 0.002423451 -0.000515409 0.000095813 6 1 -0.000056788 -0.000024621 0.000018763 7 1 0.000241368 -0.000113083 -0.000010933 8 1 0.000318737 -0.000028230 -0.000013839 9 6 -0.002423363 -0.000515623 -0.000095821 10 6 -0.000518877 0.000000154 -0.000146336 11 1 -0.000241354 -0.000113100 0.000010929 12 1 -0.000318715 -0.000028258 0.000013835 13 6 0.000189533 0.000513223 -0.000513342 14 1 0.000056778 -0.000024618 -0.000018763 15 1 0.000037540 0.000053210 -0.000138387 16 1 0.000068688 0.000114860 0.000007263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002423451 RMS 0.000548506 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 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 = 0.32096 NET REACTION COORDINATE UP TO THIS POINT = 8.02204 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735815 -1.162810 0.269972 2 6 0 1.535570 -0.006304 -0.272759 3 1 0 1.207404 -2.114651 -0.008698 4 1 0 0.708417 -1.125191 1.366815 5 6 0 1.690117 1.172038 0.343471 6 1 0 1.957274 -0.145527 -1.269628 7 1 0 2.237677 1.992307 -0.111921 8 1 0 1.273160 1.360705 1.329357 9 6 0 -1.690225 1.171885 -0.343468 10 6 0 -1.535568 -0.006443 0.272760 11 1 0 -2.237859 1.992104 0.111927 12 1 0 -1.273289 1.360591 -1.329355 13 6 0 -0.735709 -1.162875 -0.269976 14 1 0 -1.957255 -0.145706 1.269630 15 1 0 -1.207213 -2.114760 0.008691 16 1 0 -0.708315 -1.125250 -1.366819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507206 0.000000 3 H 1.098205 2.150011 0.000000 4 H 1.097830 2.150417 1.766368 0.000000 5 C 2.523412 1.338699 3.340562 2.699672 0.000000 6 H 2.212960 1.091314 2.455544 3.077372 2.099866 7 H 3.515137 2.124445 4.235471 3.774135 1.086299 8 H 2.789115 2.122345 3.724622 2.549513 1.086931 9 C 3.422394 3.434951 4.394275 3.735655 3.449435 10 C 2.548798 3.119211 3.470973 2.735694 3.434947 11 H 4.338340 4.287235 5.361886 4.469095 4.019343 12 H 3.600264 3.297649 4.469372 4.168406 3.408178 13 C 1.567459 2.548799 2.179412 2.183119 3.422392 14 H 3.047367 3.820762 3.940296 2.841591 3.987172 15 H 2.179411 3.470973 2.414680 2.548212 4.394273 16 H 2.183119 2.735695 2.548213 3.078942 3.735652 6 7 8 9 10 6 H 0.000000 7 H 2.447293 0.000000 8 H 3.080822 1.845669 0.000000 9 C 3.987180 4.019344 3.408174 0.000000 10 C 3.820766 4.287232 3.297642 1.338699 0.000000 11 H 4.906862 4.481130 3.769357 1.086299 2.124446 12 H 3.564898 3.769362 3.681460 1.086930 2.122344 13 C 3.047370 4.338338 3.600261 2.523412 1.507206 14 H 4.665980 4.906856 3.564888 2.099867 1.091314 15 H 3.940299 5.361885 4.469369 3.340561 2.150011 16 H 2.841596 4.469093 4.168402 2.699671 2.150417 11 12 13 14 15 11 H 0.000000 12 H 1.845670 0.000000 13 C 3.515138 2.789114 0.000000 14 H 2.447294 3.080822 2.212960 0.000000 15 H 4.235471 3.724620 1.098205 2.455545 0.000000 16 H 3.774134 2.549511 1.097830 3.077373 1.766368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8023130 2.8054084 2.0021040 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0150066814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556064750 A.U. after 11 cycles Convg = 0.2310D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D+01 7.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-02 4.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-08 2.92D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-11 6.09D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-15 1.06D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150931 0.000452487 0.000407309 2 6 0.000437332 0.000055998 0.000126310 3 1 -0.000033598 0.000049811 0.000111653 4 1 -0.000052728 0.000095243 -0.000010821 5 6 0.002100723 -0.000506584 0.000114992 6 1 -0.000055432 -0.000008417 0.000023090 7 1 0.000207048 -0.000099730 -0.000004044 8 1 0.000277569 -0.000038658 -0.000016866 9 6 -0.002100627 -0.000506772 -0.000115006 10 6 -0.000437373 0.000055928 -0.000126322 11 1 -0.000207036 -0.000099744 0.000004038 12 1 -0.000277535 -0.000038674 0.000016853 13 6 0.000150866 0.000452478 -0.000407274 14 1 0.000055414 -0.000008417 -0.000023086 15 1 0.000033592 0.000049810 -0.000111646 16 1 0.000052716 0.000095242 0.000010820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002100723 RMS 0.000476529 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 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 = 0.32095 NET REACTION COORDINATE UP TO THIS POINT = 8.34299 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733729 -1.156663 0.274734 2 6 0 1.540832 -0.007230 -0.272105 3 1 0 1.204827 -2.111797 0.006221 4 1 0 0.700144 -1.110583 1.371103 5 6 0 1.717910 1.166842 0.345966 6 1 0 1.950731 -0.149174 -1.273579 7 1 0 2.271875 1.980928 -0.112685 8 1 0 1.313580 1.357988 1.336696 9 6 0 -1.718016 1.166687 -0.345964 10 6 0 -1.540830 -0.007370 0.272105 11 1 0 -2.272055 1.980722 0.112691 12 1 0 -1.313705 1.357871 -1.336694 13 6 0 -0.733624 -1.156729 -0.274738 14 1 0 -1.950714 -0.149353 1.273580 15 1 0 -1.204635 -2.111906 -0.006227 16 1 0 -0.700044 -1.110642 -1.371107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507197 0.000000 3 H 1.098323 2.149317 0.000000 4 H 1.097851 2.150413 1.766363 0.000000 5 C 2.524354 1.338587 3.335889 2.696928 0.000000 6 H 2.212104 1.091383 2.458892 3.079386 2.099770 7 H 3.515746 2.124291 4.231209 3.772189 1.086267 8 H 2.790602 2.122193 3.717714 2.543881 1.086998 9 C 3.434280 3.464625 4.406303 3.739222 3.504904 10 C 2.548432 3.129346 3.469574 2.728891 3.464624 11 H 4.347894 4.317190 5.371104 4.469199 4.078803 12 H 3.620990 3.338448 4.492774 4.181031 3.472539 13 C 1.566859 2.548432 2.179148 2.183258 3.434279 14 H 3.036215 3.821026 3.926172 2.821440 4.006450 15 H 2.179148 3.469574 2.409495 2.554970 4.406302 16 H 2.183258 2.728891 2.554970 3.079000 3.739221 6 7 8 9 10 6 H 0.000000 7 H 2.447068 0.000000 8 H 3.080753 1.845831 0.000000 9 C 4.006453 4.078804 3.472538 0.000000 10 C 3.821027 4.317189 3.338445 1.338587 0.000000 11 H 4.928501 4.549516 3.839631 1.086267 2.124291 12 H 3.596069 3.839634 3.748285 1.086998 2.122193 13 C 3.036217 4.347894 3.620990 2.524354 1.507197 14 H 4.659323 4.928498 3.596064 2.099770 1.091383 15 H 3.926173 5.371103 4.492774 3.335889 2.149318 16 H 2.821443 4.469198 4.181030 2.696927 2.150413 11 12 13 14 15 11 H 0.000000 12 H 1.845831 0.000000 13 C 3.515746 2.790601 0.000000 14 H 2.447069 3.080752 2.212104 0.000000 15 H 4.231209 3.717713 1.098323 2.458892 0.000000 16 H 3.772189 2.543879 1.097851 3.079387 1.766363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8345314 2.7564311 1.9844385 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6680246438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556387334 A.U. after 11 cycles Convg = 0.2489D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D+01 5.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D+00 7.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-02 4.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-08 2.88D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-11 6.04D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-15 1.06D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113613 0.000393577 0.000306345 2 6 0.000366866 0.000108314 0.000109090 3 1 -0.000028485 0.000044605 0.000085518 4 1 -0.000038132 0.000076180 -0.000011434 5 6 0.001803331 -0.000495690 0.000132010 6 1 -0.000052003 0.000005950 0.000026692 7 1 0.000176332 -0.000087417 0.000002508 8 1 0.000239544 -0.000045369 -0.000016493 9 6 -0.001803216 -0.000495843 -0.000132022 10 6 -0.000366933 0.000108222 -0.000109110 11 1 -0.000176321 -0.000087431 -0.000002515 12 1 -0.000239508 -0.000045373 0.000016469 13 6 0.000113557 0.000393553 -0.000306297 14 1 0.000051978 0.000005945 -0.000026683 15 1 0.000028480 0.000044602 -0.000085509 16 1 0.000038123 0.000076175 0.000011432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803331 RMS 0.000411008 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 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 = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 8.66393 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731893 -1.150498 0.278766 2 6 0 1.545853 -0.007626 -0.271635 3 1 0 1.202297 -2.108565 0.019147 4 1 0 0.693195 -1.096978 1.374650 5 6 0 1.745791 1.161158 0.349266 6 1 0 1.943497 -0.151087 -1.277894 7 1 0 2.305900 1.969488 -0.112022 8 1 0 1.354422 1.353538 1.345024 9 6 0 -1.745896 1.161000 -0.349263 10 6 0 -1.545853 -0.007767 0.271635 11 1 0 -2.306078 1.969279 0.112025 12 1 0 -1.354542 1.353418 -1.345020 13 6 0 -0.731789 -1.150564 -0.278769 14 1 0 -1.943484 -0.151266 1.277894 15 1 0 -1.202105 -2.108674 -0.019151 16 1 0 -0.693096 -1.097039 -1.374653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507192 0.000000 3 H 1.098441 2.148611 0.000000 4 H 1.097872 2.150342 1.766319 0.000000 5 C 2.525215 1.338488 3.330983 2.694169 0.000000 6 H 2.211334 1.091448 2.462401 3.081227 2.099696 7 H 3.516323 2.124177 4.226779 3.770176 1.086235 8 H 2.791889 2.122027 3.710424 2.538332 1.087066 9 C 3.446285 3.493898 4.417875 3.744263 3.560873 10 C 2.548335 3.139074 3.468346 2.723299 3.493899 11 H 4.357761 4.346576 5.380161 4.471218 4.138476 12 H 3.641358 3.378888 4.514831 4.194552 3.538309 13 C 1.566274 2.548335 2.178809 2.183403 3.446286 14 H 3.025618 3.820621 3.912978 2.802822 4.024370 15 H 2.178809 3.468346 2.404707 2.560932 4.417876 16 H 2.183403 2.723299 2.560933 3.079037 3.744264 6 7 8 9 10 6 H 0.000000 7 H 2.446923 0.000000 8 H 3.080682 1.845992 0.000000 9 C 4.024369 4.138476 3.538311 0.000000 10 C 3.820621 4.346577 3.378891 1.338488 0.000000 11 H 4.948405 4.617417 3.911353 1.086235 2.124177 12 H 3.625617 3.911350 3.817698 1.087066 2.122027 13 C 3.025618 4.357762 3.641361 2.525215 1.507192 14 H 4.651954 4.948407 3.625621 2.099696 1.091448 15 H 3.912978 5.380161 4.514833 3.330984 2.148611 16 H 2.802822 4.471219 4.194555 2.694169 2.150342 11 12 13 14 15 11 H 0.000000 12 H 1.845992 0.000000 13 C 3.516323 2.791888 0.000000 14 H 2.446923 3.080682 2.211335 0.000000 15 H 4.226780 3.710424 1.098441 2.462401 0.000000 16 H 3.770176 2.538331 1.097872 3.081227 1.766319 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8684941 2.7082781 1.9669315 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3271594250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556663122 A.U. after 11 cycles Convg = 0.3618D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D+00 7.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-02 4.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-08 2.85D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-11 5.98D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 1.04D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080586 0.000338142 0.000217371 2 6 0.000306007 0.000157707 0.000097134 3 1 -0.000022497 0.000037854 0.000061546 4 1 -0.000025780 0.000058501 -0.000009663 5 6 0.001532019 -0.000484691 0.000148948 6 1 -0.000049501 0.000019548 0.000030744 7 1 0.000149178 -0.000075738 0.000007983 8 1 0.000207544 -0.000051172 -0.000016946 9 6 -0.001531888 -0.000484804 -0.000148956 10 6 -0.000306089 0.000157592 -0.000097162 11 1 -0.000149167 -0.000075753 -0.000007990 12 1 -0.000207514 -0.000051170 0.000016915 13 6 0.000080536 0.000338106 -0.000217322 14 1 0.000049470 0.000019537 -0.000030729 15 1 0.000022493 0.000037848 -0.000061535 16 1 0.000025774 0.000058494 0.000009661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532019 RMS 0.000352832 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 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 = 0.32091 NET REACTION COORDINATE UP TO THIS POINT = 8.98484 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730357 -1.144398 0.281971 2 6 0 1.550514 -0.007377 -0.271333 3 1 0 1.199920 -2.104975 0.029695 4 1 0 0.687752 -1.084714 1.377418 5 6 0 1.773670 1.154958 0.353574 6 1 0 1.935273 -0.150854 -1.282657 7 1 0 2.339531 1.958099 -0.109682 8 1 0 1.395821 1.347095 1.354673 9 6 0 -1.773773 1.154798 -0.353572 10 6 0 -1.550515 -0.007519 0.271332 11 1 0 -2.339707 1.957886 0.109685 12 1 0 -1.395935 1.346972 -1.354668 13 6 0 -0.730254 -1.144465 -0.281973 14 1 0 -1.935265 -0.151035 1.282654 15 1 0 -1.199728 -2.105086 -0.029697 16 1 0 -0.687655 -1.084776 -1.377420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507190 0.000000 3 H 1.098563 2.147895 0.000000 4 H 1.097898 2.150207 1.766241 0.000000 5 C 2.525998 1.338406 3.325846 2.691394 0.000000 6 H 2.210658 1.091513 2.466090 3.082920 2.099646 7 H 3.516862 2.124093 4.222169 3.768095 1.086204 8 H 2.793040 2.121890 3.702801 2.532898 1.087145 9 C 3.458451 3.522541 4.428980 3.751112 3.617238 10 C 2.548526 3.148154 3.467363 2.719120 3.522546 11 H 4.367968 4.375072 5.389082 4.475497 4.198100 12 H 3.661507 3.418982 4.535511 4.209411 3.605740 13 C 1.565701 2.548527 2.178368 2.183550 3.458454 14 H 3.015573 3.819184 3.900920 2.785849 4.040421 15 H 2.178368 3.467363 2.400383 2.565875 4.428982 16 H 2.183550 2.719121 2.565876 3.079103 3.751116 6 7 8 9 10 6 H 0.000000 7 H 2.446830 0.000000 8 H 3.080644 1.846144 0.000000 9 C 4.040414 4.198100 3.605746 0.000000 10 C 3.819181 4.375075 3.418992 1.338406 0.000000 11 H 4.965969 4.684377 3.984624 1.086204 2.124093 12 H 3.653165 3.984617 3.890299 1.087145 2.121890 13 C 3.015570 4.367971 3.661513 2.525998 1.507190 14 H 4.643477 4.965976 3.653178 2.099646 1.091513 15 H 3.900918 5.389083 4.535516 3.325847 2.147895 16 H 2.785846 4.475500 4.209418 2.691395 2.150207 11 12 13 14 15 11 H 0.000000 12 H 1.846144 0.000000 13 C 3.516862 2.793039 0.000000 14 H 2.446830 3.080644 2.210659 0.000000 15 H 4.222170 3.702803 1.098563 2.466089 0.000000 16 H 3.768096 2.532899 1.097899 3.082920 1.766241 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9039926 2.6611436 1.9496646 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9929483674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556898412 A.U. after 10 cycles Convg = 0.7599D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D+00 7.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-08 2.80D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-11 5.92D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 1.03D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053886 0.000287699 0.000144582 2 6 0.000253740 0.000204580 0.000091686 3 1 -0.000016341 0.000030434 0.000041011 4 1 -0.000016509 0.000043757 -0.000006989 5 6 0.001289103 -0.000476277 0.000164630 6 1 -0.000048952 0.000032738 0.000037132 7 1 0.000125684 -0.000064457 0.000012032 8 1 0.000185721 -0.000058334 -0.000020254 9 6 -0.001288988 -0.000476358 -0.000164641 10 6 -0.000253809 0.000204458 -0.000091710 11 1 -0.000125672 -0.000064472 -0.000012037 12 1 -0.000185701 -0.000058335 0.000020225 13 6 0.000053845 0.000287660 -0.000144543 14 1 0.000048922 0.000032724 -0.000037110 15 1 0.000016339 0.000030428 -0.000041002 16 1 0.000016506 0.000043753 0.000006988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289103 RMS 0.000303121 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 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 = 0.32087 NET REACTION COORDINATE UP TO THIS POINT = 9.30571 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729145 -1.138466 0.284317 2 6 0 1.554602 -0.006361 -0.271157 3 1 0 1.197822 -2.101072 0.037634 4 1 0 0.683875 -1.074055 1.379421 5 6 0 1.801365 1.148226 0.359076 6 1 0 1.925467 -0.147985 -1.287991 7 1 0 2.372294 1.946947 -0.105527 8 1 0 1.438140 1.338281 1.366071 9 6 0 -1.801465 1.148063 -0.359073 10 6 0 -1.554604 -0.006505 0.271155 11 1 0 -2.372468 1.946732 0.105530 12 1 0 -1.438251 1.338155 -1.366065 13 6 0 -0.729042 -1.138534 -0.284318 14 1 0 -1.925463 -0.148166 1.287987 15 1 0 -1.197631 -2.101183 -0.037635 16 1 0 -0.683778 -1.074119 -1.379422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507181 0.000000 3 H 1.098690 2.147197 0.000000 4 H 1.097931 2.150010 1.766153 0.000000 5 C 2.526698 1.338340 3.320470 2.688573 0.000000 6 H 2.210066 1.091582 2.470080 3.084517 2.099617 7 H 3.517342 2.124021 4.217385 3.765938 1.086174 8 H 2.794127 2.121824 3.694813 2.527541 1.087241 9 C 3.470757 3.550157 4.439592 3.759932 3.673707 10 C 2.548925 3.156147 3.466640 2.716377 3.550163 11 H 4.378404 4.402084 5.397805 4.482097 4.257086 12 H 3.681714 3.458860 4.554946 4.226094 3.675227 13 C 1.565138 2.548926 2.177829 2.183694 3.470762 14 H 3.005826 3.816004 3.890004 2.770248 4.053733 15 H 2.177829 3.466640 2.396635 2.569650 4.439595 16 H 2.183694 2.716378 2.569650 3.079236 3.759937 6 7 8 9 10 6 H 0.000000 7 H 2.446756 0.000000 8 H 3.080669 1.846272 0.000000 9 C 4.053721 4.257085 3.675235 0.000000 10 C 3.815999 4.402090 3.458874 1.338340 0.000000 11 H 4.980159 4.749455 4.059546 1.086174 2.124021 12 H 3.678220 4.059537 3.967139 1.087241 2.121824 13 C 3.005822 4.378408 3.681722 2.526698 1.507181 14 H 4.633069 4.980171 3.678240 2.099617 1.091582 15 H 3.890001 5.397808 4.554952 3.320472 2.147198 16 H 2.770243 4.482101 4.226103 2.688574 2.150011 11 12 13 14 15 11 H 0.000000 12 H 1.846272 0.000000 13 C 3.517342 2.794126 0.000000 14 H 2.446757 3.080669 2.210067 0.000000 15 H 4.217387 3.694816 1.098690 2.470078 0.000000 16 H 3.765939 2.527543 1.097931 3.084517 1.766153 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9406890 2.6154428 1.9328468 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6689965644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557101219 A.U. after 10 cycles Convg = 0.6771D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D+01 5.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D+00 7.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-02 4.06D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-08 2.76D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-11 5.85D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 1.03D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034388 0.000244972 0.000088936 2 6 0.000209484 0.000250522 0.000089108 3 1 -0.000010769 0.000023447 0.000024737 4 1 -0.000010139 0.000032610 -0.000004693 5 6 0.001086754 -0.000475599 0.000180858 6 1 -0.000052227 0.000046497 0.000048475 7 1 0.000106819 -0.000053496 0.000014397 8 1 0.000175387 -0.000068830 -0.000031319 9 6 -0.001086684 -0.000475679 -0.000180875 10 6 -0.000209527 0.000250424 -0.000089117 11 1 -0.000106812 -0.000053508 -0.000014399 12 1 -0.000175376 -0.000068840 0.000031300 13 6 0.000034362 0.000244943 -0.000088913 14 1 0.000052208 0.000046488 -0.000048455 15 1 0.000010769 0.000023442 -0.000024731 16 1 0.000010138 0.000032607 0.000004693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086754 RMS 0.000264908 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 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 = 0.32083 NET REACTION COORDINATE UP TO THIS POINT = 9.62654 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728259 -1.132803 0.285807 2 6 0 1.557860 -0.004484 -0.271121 3 1 0 1.196121 -2.096912 0.042887 4 1 0 0.681548 -1.065151 1.380693 5 6 0 1.828646 1.140961 0.365776 6 1 0 1.913382 -0.142054 -1.294057 7 1 0 2.403618 1.936244 -0.099670 8 1 0 1.481747 1.326740 1.379421 9 6 0 -1.828746 1.140795 -0.365774 10 6 0 -1.557863 -0.004629 0.271120 11 1 0 -2.403791 1.936025 0.099672 12 1 0 -1.481857 1.326610 -1.379416 13 6 0 -0.728157 -1.132871 -0.285808 14 1 0 -1.913379 -0.142235 1.294052 15 1 0 -1.195929 -2.097024 -0.042887 16 1 0 -0.681452 -1.065216 -1.380694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507153 0.000000 3 H 1.098823 2.146559 0.000000 4 H 1.097968 2.149751 1.766081 0.000000 5 C 2.527301 1.338285 3.314841 2.685669 0.000000 6 H 2.209540 1.091658 2.474541 3.086067 2.099608 7 H 3.517736 2.123941 4.212448 3.763691 1.086143 8 H 2.795191 2.121849 3.686368 2.522195 1.087350 9 C 3.483114 3.576272 4.449671 3.770665 3.729837 10 C 2.549382 3.162555 3.466146 2.714925 3.576280 11 H 4.388859 4.426933 5.406216 4.490811 4.314679 12 H 3.702201 3.498572 4.573294 4.244884 3.746944 13 C 1.564574 2.549382 2.177215 2.183822 3.483119 14 H 2.996004 3.810282 3.880100 2.755527 4.063378 15 H 2.177214 3.466146 2.393588 2.572209 4.449675 16 H 2.183822 2.714926 2.572209 3.079452 3.770672 6 7 8 9 10 6 H 0.000000 7 H 2.446673 0.000000 8 H 3.080771 1.846362 0.000000 9 C 4.063364 4.314679 3.746952 0.000000 10 C 3.810276 4.426940 3.498586 1.338285 0.000000 11 H 4.989877 4.811540 4.135987 1.086143 2.123941 12 H 3.700257 4.135978 4.048967 1.087350 2.121849 13 C 2.996000 4.388864 3.702210 2.527301 1.507153 14 H 4.619785 4.989890 3.700278 2.099608 1.091658 15 H 3.880097 5.406220 4.573300 3.314843 2.146559 16 H 2.755521 4.490817 4.244894 2.685671 2.149751 11 12 13 14 15 11 H 0.000000 12 H 1.846362 0.000000 13 C 3.517736 2.795190 0.000000 14 H 2.446673 3.080771 2.209541 0.000000 15 H 4.212450 3.686372 1.098823 2.474539 0.000000 16 H 3.763692 2.522197 1.097968 3.086066 1.766081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9782335 2.5716995 1.9167508 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3611876018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557280314 A.U. after 10 cycles Convg = 0.6834D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D+01 4.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.36D+00 7.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 3.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-08 2.70D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-11 5.77D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 1.03D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020478 0.000210483 0.000046830 2 6 0.000175548 0.000294467 0.000083375 3 1 -0.000006352 0.000017845 0.000012499 4 1 -0.000005186 0.000023658 -0.000003104 5 6 0.000928754 -0.000482808 0.000196798 6 1 -0.000059606 0.000061135 0.000066926 7 1 0.000093141 -0.000043102 0.000015544 8 1 0.000169511 -0.000081576 -0.000054672 9 6 -0.000928721 -0.000482907 -0.000196814 10 6 -0.000175578 0.000294412 -0.000083375 11 1 -0.000093138 -0.000043114 -0.000015543 12 1 -0.000169506 -0.000081593 0.000054671 13 6 0.000020471 0.000210465 -0.000046823 14 1 0.000059599 0.000061136 -0.000066918 15 1 0.000006353 0.000017843 -0.000012497 16 1 0.000005186 0.000023655 0.000003104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928754 RMS 0.000238734 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 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 = 0.32081 NET REACTION COORDINATE UP TO THIS POINT = 9.94735 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727694 -1.127439 0.286457 2 6 0 1.560232 -0.001753 -0.271295 3 1 0 1.194852 -2.092544 0.045515 4 1 0 0.680737 -1.057988 1.381262 5 6 0 1.855378 1.133197 0.373408 6 1 0 1.898917 -0.133056 -1.300829 7 1 0 2.433315 1.926058 -0.092434 8 1 0 1.526471 1.312492 1.394310 9 6 0 -1.855478 1.133028 -0.373406 10 6 0 -1.560235 -0.001899 0.271293 11 1 0 -2.433488 1.925835 0.092437 12 1 0 -1.526581 1.312356 -1.394305 13 6 0 -0.727592 -1.127508 -0.286458 14 1 0 -1.898914 -0.133237 1.300825 15 1 0 -1.194659 -2.092656 -0.045514 16 1 0 -0.680641 -1.058053 -1.381263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507108 0.000000 3 H 1.098962 2.145990 0.000000 4 H 1.098010 2.149439 1.766024 0.000000 5 C 2.527787 1.338232 3.308959 2.682693 0.000000 6 H 2.209080 1.091736 2.479504 3.087567 2.099610 7 H 3.518032 2.123846 4.207372 3.761362 1.086117 8 H 2.796184 2.121937 3.677429 2.516865 1.087458 9 C 3.495412 3.600726 4.459184 3.783093 3.785258 10 C 2.549841 3.167289 3.465873 2.714647 3.600734 11 H 4.399227 4.449461 5.414280 4.501407 4.370537 12 H 3.722810 3.537860 4.590493 4.265507 3.820282 13 C 1.563997 2.549841 2.176532 2.183921 3.495417 14 H 2.986042 3.801913 3.871186 2.741575 4.069234 15 H 2.176532 3.465874 2.391245 2.573585 4.459187 16 H 2.183921 2.714648 2.573585 3.079755 3.783099 6 7 8 9 10 6 H 0.000000 7 H 2.446579 0.000000 8 H 3.080924 1.846412 0.000000 9 C 4.069221 4.370536 3.820289 0.000000 10 C 3.801908 4.449468 3.537873 1.338232 0.000000 11 H 4.994993 4.870314 4.213353 1.086117 2.123846 12 H 3.719139 4.213345 4.134912 1.087458 2.121937 13 C 2.986039 4.399232 3.722818 2.527787 1.507109 14 H 4.603490 4.995005 3.719158 2.099610 1.091736 15 H 3.871183 5.414284 4.590499 3.308962 2.145991 16 H 2.741570 4.501413 4.265516 2.682695 2.149439 11 12 13 14 15 11 H 0.000000 12 H 1.846412 0.000000 13 C 3.518032 2.796184 0.000000 14 H 2.446579 3.080924 2.209081 0.000000 15 H 4.207375 3.677433 1.098962 2.479502 0.000000 16 H 3.761363 2.516868 1.098010 3.087567 1.766024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0165638 2.5301302 1.9014715 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0725065637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557441454 A.U. after 10 cycles Convg = 0.6148D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D+01 4.94D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D+00 7.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 3.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-08 2.64D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-11 5.68D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-15 1.01D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009205 0.000179918 0.000014147 2 6 0.000151149 0.000331567 0.000075617 3 1 -0.000003361 0.000013902 0.000003448 4 1 -0.000000818 0.000015511 -0.000002411 5 6 0.000797315 -0.000488291 0.000202712 6 1 -0.000066689 0.000073855 0.000090077 7 1 0.000082267 -0.000033968 0.000016236 8 1 0.000161764 -0.000092406 -0.000084001 9 6 -0.000797299 -0.000488405 -0.000202720 10 6 -0.000151175 0.000331546 -0.000075615 11 1 -0.000082266 -0.000033979 -0.000016235 12 1 -0.000161762 -0.000092427 0.000084014 13 6 0.000009210 0.000179907 -0.000014149 14 1 0.000066690 0.000073863 -0.000090081 15 1 0.000003363 0.000013901 -0.000003449 16 1 0.000000819 0.000015508 0.000002410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797315 RMS 0.000219361 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 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 = 0.32084 NET REACTION COORDINATE UP TO THIS POINT = 10.26819 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727438 -1.122374 0.286295 2 6 0 1.561805 0.001773 -0.271696 3 1 0 1.194002 -2.087996 0.045609 4 1 0 0.681392 -1.052537 1.381162 5 6 0 1.881528 1.124992 0.381664 6 1 0 1.882411 -0.121241 -1.308096 7 1 0 2.461513 1.916354 -0.084133 8 1 0 1.571908 1.295806 1.410129 9 6 0 -1.881628 1.124820 -0.381662 10 6 0 -1.561808 0.001626 0.271695 11 1 0 -2.461686 1.916128 0.084135 12 1 0 -1.572019 1.295666 -1.410125 13 6 0 -0.727336 -1.122443 -0.286296 14 1 0 -1.882408 -0.121421 1.308093 15 1 0 -1.193808 -2.088108 -0.045609 16 1 0 -0.681296 -1.052603 -1.381163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507060 0.000000 3 H 1.099107 2.145483 0.000000 4 H 1.098058 2.149102 1.765968 0.000000 5 C 2.528175 1.338179 3.302865 2.679731 0.000000 6 H 2.208690 1.091808 2.484864 3.088992 2.099616 7 H 3.518252 2.123741 4.202170 3.759021 1.086096 8 H 2.797092 2.122065 3.668084 2.511688 1.087558 9 C 3.507602 3.623611 4.468136 3.797038 3.839793 10 C 2.550341 3.170526 3.465851 2.715534 3.623618 11 H 4.409521 4.469883 5.422042 4.513778 4.424695 12 H 3.743295 3.576455 4.606430 4.287563 3.894435 13 C 1.563403 2.550342 2.175774 2.183991 3.507607 14 H 2.976118 3.791243 3.863364 2.728624 4.071736 15 H 2.175774 3.465851 2.389551 2.573802 4.468139 16 H 2.183991 2.715535 2.573803 3.080155 3.797044 6 7 8 9 10 6 H 0.000000 7 H 2.446475 0.000000 8 H 3.081101 1.846428 0.000000 9 C 4.071724 4.424695 3.894440 0.000000 10 C 3.791238 4.469890 3.576466 1.338179 0.000000 11 H 4.996035 4.926074 4.291030 1.086096 2.123741 12 H 3.735120 4.291025 4.223519 1.087558 2.122066 13 C 2.976115 4.409526 3.743302 2.528176 1.507060 14 H 4.584573 4.996046 3.735136 2.099616 1.091808 15 H 3.863362 5.422045 4.606434 3.302867 2.145483 16 H 2.728620 4.513784 4.287571 2.679732 2.149102 11 12 13 14 15 11 H 0.000000 12 H 1.846428 0.000000 13 C 3.518253 2.797093 0.000000 14 H 2.446475 3.081102 2.208690 0.000000 15 H 4.202173 3.668088 1.099107 2.484862 0.000000 16 H 3.759022 2.511690 1.098058 3.088991 1.765968 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0557240 2.4906653 1.8869328 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8018427018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557586963 A.U. after 10 cycles Convg = 0.5501D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D+01 4.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D+00 7.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 3.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-08 2.58D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-11 5.58D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-15 9.87D-09. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000287 0.000150200 -0.000010635 2 6 0.000129922 0.000360838 0.000069670 3 1 -0.000001704 0.000011492 -0.000003187 4 1 0.000002792 0.000008157 -0.000003102 5 6 0.000683720 -0.000487072 0.000196908 6 1 -0.000070578 0.000082928 0.000114327 7 1 0.000072092 -0.000026388 0.000016716 8 1 0.000152932 -0.000100081 -0.000112187 9 6 -0.000683712 -0.000487190 -0.000196908 10 6 -0.000129947 0.000360840 -0.000069670 11 1 -0.000072093 -0.000026398 -0.000016714 12 1 -0.000152930 -0.000100105 0.000112209 13 6 -0.000000278 0.000150193 0.000010626 14 1 0.000070581 0.000082940 -0.000114340 15 1 0.000001706 0.000011491 0.000003186 16 1 -0.000002790 0.000008156 0.000003101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683720 RMS 0.000203662 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 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 = 0.32087 NET REACTION COORDINATE UP TO THIS POINT = 10.58905 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727481 -1.117648 0.285354 2 6 0 1.562569 0.006078 -0.272293 3 1 0 1.193585 -2.083297 0.043208 4 1 0 0.683455 -1.048874 1.380426 5 6 0 1.907057 1.116407 0.390346 6 1 0 1.864011 -0.106750 -1.315653 7 1 0 2.488220 1.907142 -0.075013 8 1 0 1.617860 1.276889 1.426495 9 6 0 -1.907158 1.116231 -0.390344 10 6 0 -1.562571 0.005931 0.272292 11 1 0 -2.488393 1.906911 0.075016 12 1 0 -1.617972 1.276744 -1.426491 13 6 0 -0.727378 -1.117717 -0.285355 14 1 0 -1.864008 -0.106929 1.315650 15 1 0 -1.193391 -2.083410 -0.043209 16 1 0 -0.683359 -1.048939 -1.380427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507018 0.000000 3 H 1.099257 2.145036 0.000000 4 H 1.098112 2.148777 1.765903 0.000000 5 C 2.528523 1.338130 3.296612 2.676920 0.000000 6 H 2.208357 1.091878 2.490525 3.090332 2.099618 7 H 3.518440 2.123627 4.196863 3.756795 1.086080 8 H 2.797997 2.122239 3.658462 2.506873 1.087655 9 C 3.519674 3.644911 4.476556 3.812424 3.893290 10 C 2.550870 3.172235 3.466086 2.717574 3.644916 11 H 4.419734 4.488216 5.429525 4.527845 4.477087 12 H 3.763599 3.614222 4.621119 4.310898 3.968933 13 C 1.562793 2.550871 2.174948 2.184036 3.519678 14 H 2.966290 3.778328 3.856684 2.716804 4.071077 15 H 2.174947 3.466086 2.388539 2.572848 4.476558 16 H 2.184037 2.717575 2.572849 3.080663 3.812429 6 7 8 9 10 6 H 0.000000 7 H 2.446341 0.000000 8 H 3.081302 1.846421 0.000000 9 C 4.071068 4.477087 3.968937 0.000000 10 C 3.778324 4.488221 3.614231 1.338130 0.000000 11 H 4.993217 4.978874 4.368608 1.086080 2.123627 12 H 3.748406 4.368604 4.313947 1.087655 2.122239 13 C 2.966288 4.419738 3.763604 2.528523 1.507018 14 H 4.563100 4.993226 3.748419 2.099618 1.091878 15 H 3.856683 5.429528 4.621122 3.296615 2.145036 16 H 2.716801 4.527850 4.310904 2.676922 2.148778 11 12 13 14 15 11 H 0.000000 12 H 1.846421 0.000000 13 C 3.518440 2.797998 0.000000 14 H 2.446340 3.081302 2.208357 0.000000 15 H 4.196865 3.658466 1.099257 2.490523 0.000000 16 H 3.756796 2.506875 1.098112 3.090331 1.765904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0955401 2.4533231 1.8731014 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5482481527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557719593 A.U. after 10 cycles Convg = 0.7340D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D+01 4.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D+00 7.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 3.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-08 2.51D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-12 5.46D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-15 9.60D-09. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 60.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007875 0.000124435 -0.000029882 2 6 0.000112044 0.000385556 0.000065027 3 1 -0.000001202 0.000010878 -0.000008121 4 1 0.000005682 0.000002413 -0.000005806 5 6 0.000596086 -0.000485954 0.000189545 6 1 -0.000073653 0.000090255 0.000139577 7 1 0.000063430 -0.000020510 0.000017682 8 1 0.000145019 -0.000107006 -0.000141441 9 6 -0.000596075 -0.000486070 -0.000189538 10 6 -0.000112074 0.000385569 -0.000065029 11 1 -0.000063433 -0.000020520 -0.000017680 12 1 -0.000145015 -0.000107033 0.000141464 13 6 -0.000007863 0.000124430 0.000029872 14 1 0.000073654 0.000090269 -0.000139594 15 1 0.000001203 0.000010878 0.000008120 16 1 -0.000005679 0.000002412 0.000005806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596086 RMS 0.000193637 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 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 = 0.32088 NET REACTION COORDINATE UP TO THIS POINT = 10.90993 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727796 -1.113275 0.283684 2 6 0 1.562523 0.011130 -0.273056 3 1 0 1.193594 -2.078463 0.038436 4 1 0 0.686828 -1.046963 1.379084 5 6 0 1.931941 1.107484 0.399265 6 1 0 1.843847 -0.089746 -1.323305 7 1 0 2.513451 1.898424 -0.065283 8 1 0 1.664110 1.255904 1.443023 9 6 0 -1.932042 1.107305 -0.399262 10 6 0 -1.562525 0.010982 0.273055 11 1 0 -2.513626 1.898190 0.065286 12 1 0 -1.664223 1.255752 -1.443020 13 6 0 -0.727693 -1.113344 -0.283686 14 1 0 -1.843843 -0.089923 1.323304 15 1 0 -1.193399 -2.078576 -0.038437 16 1 0 -0.686731 -1.047029 -1.379086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506989 0.000000 3 H 1.099410 2.144653 0.000000 4 H 1.098170 2.148481 1.765826 0.000000 5 C 2.528853 1.338087 3.290230 2.674322 0.000000 6 H 2.208076 1.091945 2.496430 3.091580 2.099611 7 H 3.518618 2.123514 4.191469 3.754738 1.086068 8 H 2.798885 2.122430 3.648596 2.502472 1.087747 9 C 3.531590 3.664629 4.484451 3.829082 3.945631 10 C 2.551399 3.172406 3.466558 2.720687 3.664633 11 H 4.429834 4.504493 5.436724 4.543445 4.527672 12 H 3.783590 3.650998 4.634525 4.335229 4.043313 13 C 1.562164 2.551400 2.174065 2.184051 3.531593 14 H 2.956583 3.763230 3.851130 2.706166 4.067453 15 H 2.174065 3.466558 2.388231 2.570768 4.484453 16 H 2.184051 2.720688 2.570768 3.081261 3.829086 6 7 8 9 10 6 H 0.000000 7 H 2.446183 0.000000 8 H 3.081501 1.846401 0.000000 9 C 4.067447 4.527672 4.043316 0.000000 10 C 3.763228 4.504497 3.651003 1.338087 0.000000 11 H 4.986747 5.028772 4.445690 1.086068 2.123514 12 H 3.759155 4.445688 4.405342 1.087747 2.122430 13 C 2.956583 4.429837 3.783593 2.528853 1.506989 14 H 4.539119 4.986753 3.759164 2.099611 1.091945 15 H 3.851130 5.436726 4.634527 3.290232 2.144653 16 H 2.706165 4.543450 4.335233 2.674323 2.148481 11 12 13 14 15 11 H 0.000000 12 H 1.846401 0.000000 13 C 3.518618 2.798886 0.000000 14 H 2.446182 3.081501 2.208075 0.000000 15 H 4.191471 3.648599 1.099410 2.496429 0.000000 16 H 3.754739 2.502474 1.098170 3.091580 1.765826 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1359702 2.4180979 1.8599617 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3117493789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557843312 A.U. after 10 cycles Convg = 0.9717D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D+01 4.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D+00 7.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 3.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-08 2.42D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-12 5.33D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-15 9.33D-09. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 60.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013851 0.000105481 -0.000045689 2 6 0.000103376 0.000405038 0.000061539 3 1 -0.000001721 0.000012173 -0.000011783 4 1 0.000008093 -0.000001196 -0.000010476 5 6 0.000530938 -0.000487560 0.000183218 6 1 -0.000076798 0.000096435 0.000164680 7 1 0.000057060 -0.000016552 0.000019561 8 1 0.000137700 -0.000113754 -0.000170928 9 6 -0.000530915 -0.000487671 -0.000183209 10 6 -0.000103417 0.000405050 -0.000061545 11 1 -0.000057063 -0.000016561 -0.000019559 12 1 -0.000137697 -0.000113782 0.000170947 13 6 -0.000013837 0.000105476 0.000045683 14 1 0.000076796 0.000096449 -0.000164697 15 1 0.000001722 0.000012172 0.000011782 16 1 -0.000008090 -0.000001196 0.000010476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530938 RMS 0.000188524 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 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 = 0.32090 NET REACTION COORDINATE UP TO THIS POINT = 11.23083 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728342 -1.109178 0.281377 2 6 0 1.561826 0.016830 -0.273942 3 1 0 1.193940 -2.073483 0.031623 4 1 0 0.691325 -1.046529 1.377193 5 6 0 1.956225 1.098243 0.408238 6 1 0 1.822322 -0.070571 -1.330810 7 1 0 2.537437 1.890117 -0.055064 8 1 0 1.710325 1.233045 1.459291 9 6 0 -1.956326 1.098060 -0.408236 10 6 0 -1.561829 0.016681 0.273942 11 1 0 -2.537612 1.889879 0.055067 12 1 0 -1.710438 1.232888 -1.459288 13 6 0 -0.728239 -1.109248 -0.281379 14 1 0 -1.822318 -0.070746 1.330809 15 1 0 -1.193745 -2.073597 -0.031625 16 1 0 -0.691228 -1.046595 -1.377194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506973 0.000000 3 H 1.099565 2.144323 0.000000 4 H 1.098229 2.148197 1.765733 0.000000 5 C 2.529130 1.338049 3.283712 2.671871 0.000000 6 H 2.207860 1.092001 2.502549 3.092722 2.099605 7 H 3.518776 2.123424 4.186003 3.752782 1.086057 8 H 2.799604 2.122576 3.638409 2.498312 1.087819 9 C 3.543291 3.683000 4.491808 3.846697 3.996834 10 C 2.551960 3.171339 3.467242 2.724753 3.683003 11 H 4.439822 4.519065 5.443645 4.560323 4.576678 12 H 3.803004 3.686673 4.646539 4.360027 4.117062 13 C 1.561513 2.551960 2.173130 2.184022 3.543293 14 H 2.947121 3.746375 3.846642 2.696796 4.061411 15 H 2.173130 3.467242 2.388522 2.567708 4.491810 16 H 2.184023 2.724754 2.567708 3.081899 3.846700 6 7 8 9 10 6 H 0.000000 7 H 2.446060 0.000000 8 H 3.081659 1.846382 0.000000 9 C 4.061407 4.576679 4.117063 0.000000 10 C 3.746374 4.519068 3.686677 1.338049 0.000000 11 H 4.977253 5.076243 4.521974 1.086057 2.123424 12 H 3.767745 4.521972 4.496635 1.087819 2.122577 13 C 2.947120 4.439824 3.803007 2.529130 1.506973 14 H 4.513050 4.977257 3.767751 2.099605 1.092001 15 H 3.846642 5.443647 4.646540 3.283714 2.144323 16 H 2.696796 4.560326 4.360030 2.671872 2.148197 11 12 13 14 15 11 H 0.000000 12 H 1.846382 0.000000 13 C 3.518776 2.799605 0.000000 14 H 2.446060 3.081659 2.207860 0.000000 15 H 4.186005 3.638412 1.099565 2.502547 0.000000 16 H 3.752784 2.498314 1.098229 3.092722 1.765733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1773633 2.3847534 1.8474151 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0912279715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557960519 A.U. after 11 cycles Convg = 0.3763D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D+01 4.79D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D+00 7.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 3.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-08 2.33D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-12 5.17D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-15 9.32D-09. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 60.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018227 0.000091190 -0.000057101 2 6 0.000102879 0.000417095 0.000060271 3 1 -0.000002967 0.000014516 -0.000014062 4 1 0.000010000 -0.000003253 -0.000015780 5 6 0.000473022 -0.000486838 0.000173199 6 1 -0.000077551 0.000099540 0.000186819 7 1 0.000051855 -0.000014130 0.000021522 8 1 0.000130147 -0.000118051 -0.000194942 9 6 -0.000472988 -0.000486944 -0.000173194 10 6 -0.000102928 0.000417101 -0.000060278 11 1 -0.000051858 -0.000014139 -0.000021522 12 1 -0.000130143 -0.000118079 0.000194958 13 6 -0.000018213 0.000091182 0.000057101 14 1 0.000077546 0.000099552 -0.000186834 15 1 0.000002968 0.000014514 0.000014062 16 1 -0.000009997 -0.000003254 0.000015779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486944 RMS 0.000184248 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 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 = 0.32092 NET REACTION COORDINATE UP TO THIS POINT = 11.55176 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729069 -1.105271 0.278559 2 6 0 1.560656 0.023073 -0.274855 3 1 0 1.194521 -2.068345 0.023169 4 1 0 0.696708 -1.047265 1.374835 5 6 0 1.979965 1.088695 0.417178 6 1 0 1.799852 -0.049568 -1.337904 7 1 0 2.560417 1.882119 -0.044393 8 1 0 1.756301 1.208486 1.475051 9 6 0 -1.980066 1.088509 -0.417177 10 6 0 -1.560659 0.022924 0.274855 11 1 0 -2.560593 1.881877 0.044396 12 1 0 -1.756412 1.208322 -1.475049 13 6 0 -0.728965 -1.105341 -0.278560 14 1 0 -1.799850 -0.049742 1.337903 15 1 0 -1.194325 -2.068459 -0.023170 16 1 0 -0.696610 -1.047332 -1.374836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506971 0.000000 3 H 1.099719 2.144039 0.000000 4 H 1.098287 2.147907 1.765622 0.000000 5 C 2.529316 1.338014 3.277052 2.669491 0.000000 6 H 2.207722 1.092046 2.508866 3.093748 2.099619 7 H 3.518896 2.123367 4.180478 3.750854 1.086045 8 H 2.800048 2.122652 3.627834 2.494231 1.087874 9 C 3.554734 3.700287 4.498626 3.864965 4.046973 10 C 2.552585 3.169351 3.468107 2.729646 3.700289 11 H 4.449692 4.532302 5.450283 4.578204 4.624367 12 H 3.821711 3.721320 4.657168 4.384896 4.189910 13 C 1.560848 2.552586 2.172146 2.183949 3.554736 14 H 2.937990 3.728175 3.843116 2.688720 4.053488 15 H 2.172146 3.468107 2.389295 2.563837 4.498627 16 H 2.183949 2.729647 2.563838 3.082536 3.864968 6 7 8 9 10 6 H 0.000000 7 H 2.446026 0.000000 8 H 3.081771 1.846374 0.000000 9 C 4.053485 4.624367 4.189912 0.000000 10 C 3.728174 4.532305 3.721324 1.338014 0.000000 11 H 4.965351 5.121780 4.597369 1.086045 2.123367 12 H 3.774667 4.597368 4.587182 1.087874 2.122652 13 C 2.937990 4.449694 3.821713 2.529317 1.506971 14 H 4.485287 4.965355 3.774672 2.099619 1.092046 15 H 3.843116 5.450284 4.657169 3.277053 2.144039 16 H 2.688720 4.578207 4.384899 2.669492 2.147908 11 12 13 14 15 11 H 0.000000 12 H 1.846373 0.000000 13 C 3.518896 2.800048 0.000000 14 H 2.446026 3.081771 2.207722 0.000000 15 H 4.180480 3.627836 1.099719 2.508865 0.000000 16 H 3.750855 2.494233 1.098287 3.093748 1.765622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2200988 2.3530182 1.8353495 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8848553079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558071373 A.U. after 11 cycles Convg = 0.4070D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D+01 4.74D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D+00 7.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 3.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-08 2.23D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-12 4.99D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-15 9.10D-09. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 60.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020858 0.000078395 -0.000063160 2 6 0.000104584 0.000422449 0.000061127 3 1 -0.000004553 0.000017022 -0.000014920 4 1 0.000011330 -0.000004541 -0.000020499 5 6 0.000416375 -0.000481455 0.000160411 6 1 -0.000075062 0.000099109 0.000205721 7 1 0.000046515 -0.000012483 0.000022926 8 1 0.000122201 -0.000118425 -0.000213172 9 6 -0.000416335 -0.000481555 -0.000160413 10 6 -0.000104636 0.000422445 -0.000061134 11 1 -0.000046517 -0.000012491 -0.000022926 12 1 -0.000122193 -0.000118446 0.000213180 13 6 -0.000020846 0.000078380 0.000063169 14 1 0.000075053 0.000099120 -0.000205730 15 1 0.000004554 0.000017021 0.000014922 16 1 -0.000011328 -0.000004544 0.000020499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481555 RMS 0.000179208 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 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 = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 11.87270 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729921 -1.101507 0.275370 2 6 0 1.559105 0.029790 -0.275650 3 1 0 1.195273 -2.063045 0.013444 4 1 0 0.702721 -1.048959 1.372118 5 6 0 2.003195 1.078861 0.426087 6 1 0 1.776680 -0.026981 -1.344331 7 1 0 2.582513 1.874363 -0.033297 8 1 0 1.801997 1.182392 1.490215 9 6 0 -2.003296 1.078670 -0.426086 10 6 0 -1.559109 0.029640 0.275649 11 1 0 -2.582690 1.874117 0.033298 12 1 0 -1.802106 1.182222 -1.490214 13 6 0 -0.729816 -1.101577 -0.275371 14 1 0 -1.776680 -0.027153 1.344330 15 1 0 -1.195076 -2.063160 -0.013444 16 1 0 -0.702621 -1.049027 -1.372119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506984 0.000000 3 H 1.099870 2.143806 0.000000 4 H 1.098343 2.147611 1.765496 0.000000 5 C 2.529416 1.337984 3.270258 2.667176 0.000000 6 H 2.207655 1.092081 2.515381 3.094660 2.099660 7 H 3.518973 2.123335 4.174901 3.748950 1.086033 8 H 2.800248 2.122679 3.616881 2.490237 1.087919 9 C 3.565906 3.716649 4.504931 3.883667 4.096116 10 C 2.553262 3.166573 3.469106 2.735231 3.716652 11 H 4.459409 4.544387 5.456615 4.596818 4.670873 12 H 3.839774 3.755131 4.666586 4.409679 4.261831 13 C 1.560176 2.553263 2.171130 2.183839 3.565908 14 H 2.929157 3.708778 3.840393 2.681844 4.043994 15 H 2.171129 3.469107 2.390500 2.559300 4.504933 16 H 2.183838 2.735232 2.559300 3.083151 3.883670 6 7 8 9 10 6 H 0.000000 7 H 2.446075 0.000000 8 H 3.081862 1.846380 0.000000 9 C 4.043990 4.670873 4.261833 0.000000 10 C 3.708777 4.544390 3.755135 1.337984 0.000000 11 H 4.951378 5.165633 4.671892 1.086033 2.123335 12 H 3.780365 4.671890 4.676806 1.087919 2.122679 13 C 2.929156 4.459411 3.839777 2.529416 1.506984 14 H 4.455924 4.951382 3.780372 2.099661 1.092081 15 H 3.840393 5.456616 4.666588 3.270259 2.143807 16 H 2.681843 4.596821 4.409682 2.667177 2.147611 11 12 13 14 15 11 H 0.000000 12 H 1.846380 0.000000 13 C 3.518973 2.800248 0.000000 14 H 2.446076 3.081862 2.207655 0.000000 15 H 4.174903 3.616883 1.099870 2.515380 0.000000 16 H 3.748950 2.490238 1.098343 3.094660 1.765496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2643689 2.3227258 1.8236909 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6911473254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558175531 A.U. after 11 cycles Convg = 0.3925D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D+01 4.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D+00 7.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-02 3.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.77D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-08 2.13D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-12 4.81D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-15 9.07D-09. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 60.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022131 0.000066794 -0.000064978 2 6 0.000107123 0.000422157 0.000064604 3 1 -0.000006142 0.000019390 -0.000014704 4 1 0.000012215 -0.000005306 -0.000024256 5 6 0.000363512 -0.000473300 0.000147958 6 1 -0.000070883 0.000096770 0.000222372 7 1 0.000041196 -0.000011251 0.000024128 8 1 0.000113146 -0.000115181 -0.000229399 9 6 -0.000363468 -0.000473388 -0.000147964 10 6 -0.000107175 0.000422141 -0.000064614 11 1 -0.000041197 -0.000011260 -0.000024129 12 1 -0.000113134 -0.000115195 0.000229395 13 6 -0.000022123 0.000066773 0.000064993 14 1 0.000070870 0.000096778 -0.000222370 15 1 0.000006143 0.000019390 0.000014707 16 1 -0.000012214 -0.000005311 0.000024258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473388 RMS 0.000174098 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 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 = 0.32095 NET REACTION COORDINATE UP TO THIS POINT = 12.19365 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730844 -1.097844 0.271952 2 6 0 1.557258 0.036911 -0.276178 3 1 0 1.196145 -2.057579 0.002798 4 1 0 0.709117 -1.051424 1.369154 5 6 0 2.025979 1.068757 0.434973 6 1 0 1.753020 -0.003036 -1.349852 7 1 0 2.603875 1.866766 -0.021817 8 1 0 1.847376 1.154995 1.504703 9 6 0 -2.026079 1.068562 -0.434973 10 6 0 -1.557263 0.036760 0.276178 11 1 0 -2.604052 1.866516 0.021816 12 1 0 -1.847482 1.154819 -1.504702 13 6 0 -0.730739 -1.097916 -0.271952 14 1 0 -1.753024 -0.003207 1.349851 15 1 0 -1.195946 -2.057696 -0.002796 16 1 0 -0.709016 -1.051495 -1.369154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507010 0.000000 3 H 1.100018 2.143623 0.000000 4 H 1.098399 2.147309 1.765354 0.000000 5 C 2.529449 1.337961 3.263338 2.664955 0.000000 6 H 2.207646 1.092106 2.522087 3.095456 2.099725 7 H 3.519014 2.123316 4.169268 3.747097 1.086020 8 H 2.800286 2.122690 3.605614 2.486421 1.087960 9 C 3.576826 3.732269 4.510780 3.902630 4.144391 10 C 2.553973 3.163122 3.470195 2.741391 3.732272 11 H 4.468952 4.555520 5.462635 4.615927 4.716386 12 H 3.857299 3.788304 4.675010 4.434271 4.332833 13 C 1.559505 2.553974 2.170097 2.183707 3.576829 14 H 2.920564 3.688299 3.838306 2.676055 4.033233 15 H 2.170097 3.470195 2.392098 2.554231 4.510781 16 H 2.183707 2.741391 2.554231 3.083737 3.902632 6 7 8 9 10 6 H 0.000000 7 H 2.446178 0.000000 8 H 3.081951 1.846394 0.000000 9 C 4.033227 4.716386 4.332836 0.000000 10 C 3.688297 4.555523 3.788310 1.337961 0.000000 11 H 4.935664 5.208109 4.745569 1.086020 2.123316 12 H 3.785264 4.745566 4.765343 1.087960 2.122690 13 C 2.920563 4.468954 3.857303 2.529449 1.507010 14 H 4.425014 4.935670 3.785273 2.099725 1.092106 15 H 3.838306 5.462637 4.675013 3.263340 2.143624 16 H 2.676053 4.615930 4.434274 2.664956 2.147309 11 12 13 14 15 11 H 0.000000 12 H 1.846394 0.000000 13 C 3.519014 2.800286 0.000000 14 H 2.446178 3.081951 2.207646 0.000000 15 H 4.169269 3.605616 1.100018 2.522085 0.000000 16 H 3.747098 2.486422 1.098399 3.095456 1.765354 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3103725 2.2936946 1.8123478 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5083148618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558272620 A.U. after 11 cycles Convg = 0.3528D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D+01 4.64D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D+00 7.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-02 3.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-05 9.45D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-08 2.02D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-12 4.61D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-15 9.10D-09. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 60.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022345 0.000056674 -0.000063198 2 6 0.000111528 0.000415916 0.000070703 3 1 -0.000007514 0.000021412 -0.000013645 4 1 0.000012669 -0.000005544 -0.000026945 5 6 0.000312630 -0.000462148 0.000133899 6 1 -0.000065432 0.000093189 0.000236495 7 1 0.000036602 -0.000010358 0.000025148 8 1 0.000101831 -0.000109073 -0.000243651 9 6 -0.000312585 -0.000462219 -0.000133907 10 6 -0.000111578 0.000415891 -0.000070714 11 1 -0.000036603 -0.000010367 -0.000025149 12 1 -0.000101818 -0.000109083 0.000243636 13 6 -0.000022341 0.000056651 0.000063216 14 1 0.000065418 0.000093194 -0.000236485 15 1 0.000007516 0.000021414 0.000013647 16 1 -0.000012668 -0.000005549 0.000026949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462219 RMS 0.000168524 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 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 = 0.32096 NET REACTION COORDINATE UP TO THIS POINT = 12.51461 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731792 -1.094230 0.268424 2 6 0 1.555226 0.044365 -0.276326 3 1 0 1.197085 -2.051936 -0.008451 4 1 0 0.715692 -1.054464 1.366041 5 6 0 2.048406 1.058391 0.443833 6 1 0 1.729126 0.022037 -1.354279 7 1 0 2.624728 1.859212 -0.009986 8 1 0 1.892357 1.126537 1.518420 9 6 0 -2.048506 1.058193 -0.443834 10 6 0 -1.555232 0.044214 0.276325 11 1 0 -2.624905 1.858959 0.009983 12 1 0 -1.892459 1.126354 -1.518421 13 6 0 -0.731687 -1.094302 -0.268423 14 1 0 -1.729134 0.021867 1.354278 15 1 0 -1.196886 -2.052054 0.008455 16 1 0 -0.715591 -1.054537 -1.366040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507048 0.000000 3 H 1.100163 2.143479 0.000000 4 H 1.098455 2.147000 1.765197 0.000000 5 C 2.529430 1.337947 3.256293 2.662846 0.000000 6 H 2.207689 1.092119 2.528968 3.096133 2.099804 7 H 3.519025 2.123309 4.163562 3.745313 1.086008 8 H 2.800215 2.122702 3.594082 2.482845 1.087995 9 C 3.587519 3.747370 4.516229 3.921703 4.191973 10 C 2.554720 3.159172 3.471338 2.748030 3.747375 11 H 4.478341 4.565985 5.468368 4.635355 4.761194 12 H 3.874339 3.820998 4.682608 4.458536 4.402894 13 C 1.558839 2.554721 2.169058 2.183568 3.587522 14 H 2.912200 3.666932 3.836724 2.671292 4.021579 15 H 2.169057 3.471338 2.394031 2.548761 4.516231 16 H 2.183567 2.748030 2.548761 3.084289 3.921707 6 7 8 9 10 6 H 0.000000 7 H 2.446312 0.000000 8 H 3.082039 1.846404 0.000000 9 C 4.021571 4.761194 4.402898 0.000000 10 C 3.666929 4.565989 3.821007 1.337947 0.000000 11 H 4.918646 5.249671 4.818452 1.086008 2.123309 12 H 3.789767 4.818447 4.852549 1.087995 2.122702 13 C 2.912198 4.478344 3.874344 2.529430 1.507048 14 H 4.392703 4.918655 3.789780 2.099804 1.092119 15 H 3.836722 5.468370 4.682612 3.256295 2.143479 16 H 2.671290 4.635358 4.458540 2.662847 2.147000 11 12 13 14 15 11 H 0.000000 12 H 1.846404 0.000000 13 C 3.519025 2.800215 0.000000 14 H 2.446312 3.082039 2.207689 0.000000 15 H 4.163564 3.594085 1.100163 2.528967 0.000000 16 H 3.745314 2.482846 1.098455 3.096133 1.765197 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3583987 2.2657029 1.8012092 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3342309021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558361727 A.U. after 11 cycles Convg = 0.3114D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D+01 4.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D+00 7.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-02 3.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-05 9.12D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-08 1.91D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-12 4.41D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-15 9.28D-09. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 60.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021449 0.000047614 -0.000057521 2 6 0.000117502 0.000404060 0.000078689 3 1 -0.000008580 0.000022831 -0.000011729 4 1 0.000012415 -0.000005020 -0.000028758 5 6 0.000259181 -0.000446088 0.000115607 6 1 -0.000057920 0.000087738 0.000247527 7 1 0.000032590 -0.000009722 0.000025444 8 1 0.000089237 -0.000101356 -0.000254386 9 6 -0.000259140 -0.000446145 -0.000115616 10 6 -0.000117545 0.000404035 -0.000078699 11 1 -0.000032590 -0.000009730 -0.000025446 12 1 -0.000089226 -0.000101365 0.000254369 13 6 -0.000021448 0.000047594 0.000057538 14 1 0.000057908 0.000087743 -0.000247515 15 1 0.000008581 0.000022834 0.000011732 16 1 -0.000012415 -0.000005023 0.000028764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446145 RMS 0.000161716 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 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 = 0.32096 NET REACTION COORDINATE UP TO THIS POINT = 12.83557 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732723 -1.090607 0.264908 2 6 0 1.553099 0.052083 -0.276002 3 1 0 1.198053 -2.046107 -0.019965 4 1 0 0.722236 -1.057852 1.362881 5 6 0 2.070563 1.047770 0.452647 6 1 0 1.705209 0.048014 -1.357471 7 1 0 2.645285 1.851589 0.002137 8 1 0 1.936935 1.097202 1.531305 9 6 0 -2.070662 1.047569 -0.452649 10 6 0 -1.553107 0.051931 0.276002 11 1 0 -2.645463 1.851333 -0.002141 12 1 0 -1.937034 1.097014 -1.531307 13 6 0 -0.732618 -1.090680 -0.264906 14 1 0 -1.705221 0.047846 1.357470 15 1 0 -1.197853 -2.046225 0.019971 16 1 0 -0.722134 -1.057928 -1.362879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507097 0.000000 3 H 1.100302 2.143365 0.000000 4 H 1.098512 2.146679 1.765025 0.000000 5 C 2.529371 1.337943 3.249109 2.660857 0.000000 6 H 2.207782 1.092122 2.536034 3.096691 2.099887 7 H 3.519013 2.123312 4.157764 3.743607 1.085997 8 H 2.800070 2.122725 3.582286 2.479540 1.088027 9 C 3.598007 3.762159 4.521343 3.940714 4.239021 10 C 2.555491 3.154873 3.472497 2.755015 3.762164 11 H 4.487590 4.576049 5.473844 4.654894 4.805563 12 H 3.890974 3.853401 4.689577 4.482353 4.472061 13 C 1.558181 2.555491 2.168024 2.183431 3.598010 14 H 2.904021 3.644845 3.835488 2.667423 4.009376 15 H 2.168024 3.472497 2.396240 2.543036 4.521345 16 H 2.183430 2.755016 2.543036 3.084797 3.940717 6 7 8 9 10 6 H 0.000000 7 H 2.446459 0.000000 8 H 3.082129 1.846406 0.000000 9 C 4.009366 4.805563 4.472066 0.000000 10 C 3.644842 4.576053 3.853410 1.337943 0.000000 11 H 4.900737 5.290750 4.890659 1.085997 2.123312 12 H 3.794279 4.890652 4.938343 1.088027 2.122725 13 C 2.904019 4.487593 3.890979 2.529371 1.507097 14 H 4.359121 4.900747 3.794294 2.099887 1.092122 15 H 3.835486 5.473846 4.689581 3.249111 2.143365 16 H 2.667420 4.654897 4.482358 2.660857 2.146679 11 12 13 14 15 11 H 0.000000 12 H 1.846406 0.000000 13 C 3.519014 2.800070 0.000000 14 H 2.446459 3.082129 2.207782 0.000000 15 H 4.157766 3.582290 1.100302 2.536033 0.000000 16 H 3.743607 2.479541 1.098512 3.096691 1.765025 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4087722 2.2385550 1.7901824 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1672275688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913600. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558441903 A.U. after 11 cycles Convg = 0.2870D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D+01 4.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D+00 7.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-02 3.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-05 8.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-08 1.80D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-12 4.21D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-15 9.16D-09. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 60.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019561 0.000039866 -0.000048884 2 6 0.000124655 0.000388171 0.000087134 3 1 -0.000009192 0.000023434 -0.000009191 4 1 0.000011414 -0.000003850 -0.000029725 5 6 0.000204535 -0.000425494 0.000094886 6 1 -0.000048615 0.000080540 0.000255521 7 1 0.000028707 -0.000009273 0.000024746 8 1 0.000076772 -0.000093350 -0.000262882 9 6 -0.000204497 -0.000425551 -0.000094895 10 6 -0.000124696 0.000388163 -0.000087145 11 1 -0.000028706 -0.000009280 -0.000024747 12 1 -0.000076764 -0.000093362 0.000262880 13 6 -0.000019560 0.000039852 0.000048900 14 1 0.000048608 0.000080548 -0.000255521 15 1 0.000009192 0.000023438 0.000009194 16 1 -0.000011414 -0.000003852 0.000029731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425551 RMS 0.000154272 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 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 = 0.32097 NET REACTION COORDINATE UP TO THIS POINT = 13.15654 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733598 -1.086919 0.261519 2 6 0 1.550955 0.059996 -0.275160 3 1 0 1.199018 -2.040092 -0.031405 4 1 0 0.728548 -1.061350 1.359776 5 6 0 2.092536 1.036902 0.461350 6 1 0 1.681423 0.074677 -1.359355 7 1 0 2.665717 1.843798 0.014413 8 1 0 1.981201 1.067123 1.543271 9 6 0 -2.092635 1.036697 -0.461354 10 6 0 -1.550963 0.059844 0.275160 11 1 0 -2.665895 1.843538 -0.014420 12 1 0 -1.981299 1.066927 -1.543275 13 6 0 -0.733492 -1.086993 -0.261515 14 1 0 -1.681436 0.074514 1.359354 15 1 0 -1.198818 -2.040211 0.031413 16 1 0 -0.728445 -1.061428 -1.359772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507153 0.000000 3 H 1.100436 2.143279 0.000000 4 H 1.098567 2.146342 1.764840 0.000000 5 C 2.529281 1.337947 3.241770 2.659003 0.000000 6 H 2.207920 1.092116 2.543308 3.097128 2.099967 7 H 3.518984 2.123322 4.151855 3.741993 1.085988 8 H 2.799875 2.122760 3.570182 2.476532 1.088054 9 C 3.608307 3.776819 4.526197 3.959468 4.285678 10 C 2.556260 3.150356 3.473630 2.762180 3.776823 11 H 4.496695 4.585938 5.479089 4.674295 4.849710 12 H 3.907300 3.885723 4.696140 4.505612 4.540435 13 C 1.557536 2.556261 2.167013 2.183301 3.608310 14 H 2.895955 3.622181 3.834421 2.664246 3.996932 15 H 2.167013 3.473630 2.398659 2.537214 4.526199 16 H 2.183301 2.762180 2.537214 3.085251 3.959471 6 7 8 9 10 6 H 0.000000 7 H 2.446602 0.000000 8 H 3.082216 1.846400 0.000000 9 C 3.996924 4.849709 4.540439 0.000000 10 C 3.622178 4.585942 3.885731 1.337947 0.000000 11 H 4.882303 5.331689 4.962331 1.085988 2.123322 12 H 3.799199 4.962325 5.022765 1.088054 2.122760 13 C 2.895953 4.496698 3.907305 2.529281 1.507153 14 H 4.324373 4.882312 3.799212 2.099967 1.092116 15 H 3.834420 5.479091 4.696143 3.241772 2.143280 16 H 2.664244 4.674297 4.505616 2.659003 2.146343 11 12 13 14 15 11 H 0.000000 12 H 1.846400 0.000000 13 C 3.518984 2.799875 0.000000 14 H 2.446603 3.082217 2.207920 0.000000 15 H 4.151857 3.570185 1.100436 2.543306 0.000000 16 H 3.741993 2.476532 1.098567 3.097128 1.764841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4618306 2.2120839 1.7791897 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0059992596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558512857 A.U. after 11 cycles Convg = 0.2824D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D+01 4.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D+00 7.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-02 2.98D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 8.75D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-08 1.72D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-12 4.01D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-15 9.17D-09. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 60.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017235 0.000033931 -0.000039541 2 6 0.000132752 0.000370526 0.000094024 3 1 -0.000009266 0.000023179 -0.000006563 4 1 0.000010014 -0.000002695 -0.000029785 5 6 0.000153694 -0.000403031 0.000074116 6 1 -0.000038492 0.000072193 0.000260662 7 1 0.000024913 -0.000008882 0.000023249 8 1 0.000063512 -0.000085189 -0.000270328 9 6 -0.000153653 -0.000403101 -0.000074122 10 6 -0.000132799 0.000370546 -0.000094039 11 1 -0.000024912 -0.000008888 -0.000023252 12 1 -0.000063507 -0.000085205 0.000270354 13 6 -0.000017233 0.000033923 0.000039557 14 1 0.000038489 0.000072204 -0.000260689 15 1 0.000009267 0.000023184 0.000006565 16 1 -0.000010014 -0.000002696 0.000029792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403101 RMS 0.000147235 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 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 = 0.32096 NET REACTION COORDINATE UP TO THIS POINT = 13.47750 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734399 -1.083104 0.258310 2 6 0 1.548890 0.068042 -0.273830 3 1 0 1.199944 -2.033886 -0.042558 4 1 0 0.734532 -1.064755 1.356775 5 6 0 2.114431 1.025786 0.469828 6 1 0 1.657974 0.101796 -1.359946 7 1 0 2.686222 1.835740 0.026682 8 1 0 2.025167 1.036421 1.554183 9 6 0 -2.114530 1.025577 -0.469833 10 6 0 -1.548898 0.067890 0.273830 11 1 0 -2.686400 1.835477 -0.026692 12 1 0 -2.025264 1.036217 -1.554187 13 6 0 -0.734293 -1.083178 -0.258305 14 1 0 -1.657988 0.101638 1.359945 15 1 0 -1.199744 -2.034005 0.042568 16 1 0 -0.734428 -1.064835 -1.356770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507218 0.000000 3 H 1.100564 2.143211 0.000000 4 H 1.098618 2.145992 1.764640 0.000000 5 C 2.529159 1.337960 3.234257 2.657284 0.000000 6 H 2.208106 1.092101 2.550773 3.097444 2.100043 7 H 3.518937 2.123343 4.145820 3.740469 1.085978 8 H 2.799600 2.122788 3.557718 2.473793 1.088074 9 C 3.618442 3.791561 4.530852 3.977831 4.332098 10 C 2.557044 3.145827 3.474723 2.769424 3.791564 11 H 4.505686 4.595932 5.484150 4.693410 4.893885 12 H 3.923316 3.918068 4.702396 4.528163 4.608017 13 C 1.556903 2.557045 2.166026 2.183178 3.618444 14 H 2.888032 3.599225 3.833439 2.661697 3.984658 15 H 2.166026 3.474723 2.401198 2.531404 4.530853 16 H 2.183178 2.769424 2.531405 3.085639 3.977833 6 7 8 9 10 6 H 0.000000 7 H 2.446751 0.000000 8 H 3.082288 1.846391 0.000000 9 C 3.984653 4.893885 4.608020 0.000000 10 C 3.599223 4.595935 3.918073 1.337960 0.000000 11 H 4.863826 5.372887 5.033539 1.085978 2.123343 12 H 3.804881 5.033536 5.105679 1.088074 2.122788 13 C 2.888031 4.505688 3.923319 2.529159 1.507218 14 H 4.288754 4.863832 3.804889 2.100044 1.092102 15 H 3.833438 5.484151 4.702398 3.234258 2.143211 16 H 2.661696 4.693412 4.528166 2.657284 2.145992 11 12 13 14 15 11 H 0.000000 12 H 1.846391 0.000000 13 C 3.518937 2.799599 0.000000 14 H 2.446751 3.082288 2.208106 0.000000 15 H 4.145821 3.557720 1.100563 2.550772 0.000000 16 H 3.740469 2.473793 1.098618 3.097444 1.764640 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5179491 2.1861008 1.7681441 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8487857061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558574489 A.U. after 11 cycles Convg = 0.2845D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D+01 4.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D+00 7.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-02 2.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-08 1.67D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-12 3.87D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-15 9.06D-09. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 60.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014877 0.000029075 -0.000030420 2 6 0.000141986 0.000351745 0.000099092 3 1 -0.000008989 0.000022229 -0.000004085 4 1 0.000008405 -0.000001935 -0.000029145 5 6 0.000105410 -0.000379521 0.000051872 6 1 -0.000027906 0.000062670 0.000262095 7 1 0.000021280 -0.000008404 0.000021091 8 1 0.000048424 -0.000075835 -0.000274611 9 6 -0.000105360 -0.000379600 -0.000051874 10 6 -0.000142042 0.000351784 -0.000099112 11 1 -0.000021278 -0.000008409 -0.000021094 12 1 -0.000048421 -0.000075850 0.000274661 13 6 -0.000014874 0.000029069 0.000030434 14 1 0.000027904 0.000062681 -0.000262144 15 1 0.000008990 0.000022236 0.000004086 16 1 -0.000008405 -0.000001937 0.000029153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379600 RMS 0.000140387 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 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 = 0.32096 NET REACTION COORDINATE UP TO THIS POINT = 13.79846 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735117 -1.079084 0.255319 2 6 0 1.547053 0.076154 -0.272053 3 1 0 1.200786 -2.027475 -0.053254 4 1 0 0.740117 -1.067881 1.353915 5 6 0 2.136366 1.014415 0.477996 6 1 0 1.635219 0.129085 -1.359277 7 1 0 2.707082 1.827280 0.038839 8 1 0 2.068707 1.005273 1.563935 9 6 0 -2.136465 1.014202 -0.478002 10 6 0 -1.547061 0.076003 0.272052 11 1 0 -2.707261 1.827014 -0.038851 12 1 0 -2.068804 1.005060 -1.563941 13 6 0 -0.735012 -1.079159 -0.255312 14 1 0 -1.635233 0.128932 1.359276 15 1 0 -1.200586 -2.027594 0.053267 16 1 0 -0.740013 -1.067963 -1.353908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507294 0.000000 3 H 1.100686 2.143136 0.000000 4 H 1.098665 2.145631 1.764415 0.000000 5 C 2.528996 1.337982 3.226551 2.655692 0.000000 6 H 2.208342 1.092077 2.558355 3.097635 2.100125 7 H 3.518872 2.123385 4.139631 3.739028 1.085968 8 H 2.799193 2.122789 3.544876 2.471280 1.088083 9 C 3.628442 3.806659 4.535356 3.995712 4.378472 10 C 2.557898 3.141590 3.475788 2.776703 3.806660 11 H 4.514633 4.606417 5.489091 4.712179 4.938438 12 H 3.938951 3.950476 4.708361 4.549836 4.674724 13 C 1.556285 2.557899 2.165050 2.183058 3.628443 14 H 2.880379 3.576445 3.832536 2.659827 3.973121 15 H 2.165050 3.475788 2.403733 2.525681 4.535356 16 H 2.183058 2.776704 2.525681 3.085951 3.995713 6 7 8 9 10 6 H 0.000000 7 H 2.446933 0.000000 8 H 3.082334 1.846385 0.000000 9 C 3.973119 4.938438 4.674725 0.000000 10 C 3.576445 4.606418 3.950478 1.337982 0.000000 11 H 4.845990 5.414901 5.104317 1.085968 2.123385 12 H 3.811693 5.104316 5.186772 1.088083 2.122789 13 C 2.880379 4.514634 3.938953 2.528996 1.507294 14 H 4.252809 4.845993 3.811697 2.100126 1.092077 15 H 3.832536 5.489092 4.708362 3.226552 2.143136 16 H 2.659827 4.712180 4.549838 2.655692 2.145631 11 12 13 14 15 11 H 0.000000 12 H 1.846385 0.000000 13 C 3.518873 2.799193 0.000000 14 H 2.446934 3.082334 2.208342 0.000000 15 H 4.139632 3.544877 1.100686 2.558355 0.000000 16 H 3.739028 2.471280 1.098665 3.097635 1.764415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5775636 2.1603678 1.7569334 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6929514659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558625988 A.U. after 11 cycles Convg = 0.2823D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D+01 4.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D+00 7.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-02 2.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-05 8.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-08 1.63D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-12 3.90D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-15 8.97D-09. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 60.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012397 0.000023752 -0.000020535 2 6 0.000152589 0.000329779 0.000103947 3 1 -0.000008479 0.000020531 -0.000001605 4 1 0.000006397 -0.000001351 -0.000027617 5 6 0.000052581 -0.000352512 0.000025576 6 1 -0.000016751 0.000051738 0.000258043 7 1 0.000017396 -0.000007668 0.000017953 8 1 0.000032241 -0.000064248 -0.000272766 9 6 -0.000052523 -0.000352581 -0.000025572 10 6 -0.000152652 0.000329814 -0.000103969 11 1 -0.000017394 -0.000007672 -0.000017957 12 1 -0.000032237 -0.000064259 0.000272818 13 6 -0.000012397 0.000023746 0.000020547 14 1 0.000016748 0.000051746 -0.000258094 15 1 0.000008480 0.000020538 0.000001606 16 1 -0.000006396 -0.000001353 0.000027626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352581 RMS 0.000132734 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 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 = 0.32095 NET REACTION COORDINATE UP TO THIS POINT = 14.11942 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001428 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 1.007596 -1.222291 0.259924 2 6 0 1.437336 -0.003661 -0.269357 3 1 0 1.334516 -2.152567 -0.200265 4 1 0 0.820529 -1.304398 1.327789 5 6 0 0.960034 1.226064 0.251233 6 1 0 1.839375 -0.000490 -1.282729 7 1 0 1.318370 2.150189 -0.200867 8 1 0 0.832884 1.307983 1.329840 9 6 0 -0.960154 1.225974 -0.251240 10 6 0 -1.437327 -0.003791 0.269374 11 1 0 -1.318559 2.150069 0.200863 12 1 0 -0.833041 1.307890 -1.329854 13 6 0 -1.007490 -1.222371 -0.259934 14 1 0 -1.839291 -0.000663 1.282776 15 1 0 -1.334291 -2.152684 0.200261 16 1 0 -0.820441 -1.304445 -1.327805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396379 0.000000 3 H 1.088147 2.152474 0.000000 4 H 1.087231 2.150174 1.821681 0.000000 5 C 2.448832 1.418116 3.429174 2.753484 0.000000 6 H 2.136453 1.090214 2.461310 3.090798 2.151909 7 H 3.417972 2.158220 4.302787 3.810355 1.089407 8 H 2.752732 2.154810 3.816840 2.612411 1.089161 9 C 3.182347 2.694493 4.084440 3.473751 1.984843 10 C 2.731754 2.924708 3.538490 2.812425 2.694478 11 H 4.097230 3.529110 5.070738 4.216515 2.459331 12 H 3.509580 2.828326 4.236631 4.076936 2.391997 13 C 2.081063 2.731761 2.520678 2.422653 3.182338 14 H 3.262418 3.625660 4.111344 2.962498 3.225703 15 H 2.520641 3.538469 2.698695 2.575686 4.084417 16 H 2.422674 2.812456 2.575752 3.121692 3.473748 6 7 8 9 10 6 H 0.000000 7 H 2.463187 0.000000 8 H 3.090412 1.813304 0.000000 9 C 3.225763 2.459346 2.391971 0.000000 10 C 3.625714 3.529110 2.828285 1.418116 0.000000 11 H 4.098596 2.667354 2.571459 1.089404 2.158219 12 H 2.975884 2.571507 3.138356 1.089163 2.154807 13 C 3.262474 4.097227 3.509566 2.448818 1.396375 14 H 4.484908 4.098559 2.975784 2.151911 1.090215 15 H 4.111369 5.070723 4.236604 3.429163 2.152472 16 H 2.962592 4.216515 4.076928 2.753459 2.150170 11 12 13 14 15 11 H 0.000000 12 H 1.813308 0.000000 13 C 3.417960 2.752704 0.000000 14 H 2.463198 3.090418 2.136450 0.000000 15 H 4.302782 3.816814 1.088146 2.461312 0.000000 16 H 3.810330 2.612366 1.087231 3.090798 1.821685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4753436 3.9417776 2.4039846 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9048899511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.506077359 A.U. after 14 cycles Convg = 0.8843D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D+02 7.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D+01 8.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-02 7.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-05 2.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-08 4.42D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-11 6.25D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 1.48D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 66.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006290061 0.000327925 0.001338107 2 6 0.000055183 -0.000919619 -0.000037965 3 1 0.000253195 0.000011115 0.000048604 4 1 -0.000118031 0.000053098 -0.000282735 5 6 -0.006353257 0.000583025 -0.001004124 6 1 0.000034664 -0.000011016 0.000017115 7 1 -0.000121887 -0.000066906 0.000032691 8 1 0.000125114 0.000023057 -0.000238601 9 6 0.006353860 0.000583005 0.001003845 10 6 -0.000054433 -0.000917803 0.000037407 11 1 0.000121381 -0.000065451 -0.000032557 12 1 -0.000124745 0.000023386 0.000240112 13 6 -0.006288532 0.000323725 -0.001336778 14 1 -0.000036232 -0.000010702 -0.000018159 15 1 -0.000254419 0.000010372 -0.000049316 16 1 0.000118077 0.000052788 0.000282353 ------------------------------------------------------------------- Cartesian Forces: Max 0.006353860 RMS 0.001873867 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 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 = 0.32102 NET REACTION COORDINATE UP TO THIS POINT = 0.32102 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031336 -1.220758 0.264187 2 6 0 1.437370 -0.007218 -0.269461 3 1 0 1.345063 -2.153477 -0.199161 4 1 0 0.813467 -1.302754 1.325408 5 6 0 0.936338 1.228051 0.246805 6 1 0 1.841512 -0.000872 -1.281975 7 1 0 1.311940 2.148672 -0.200463 8 1 0 0.837380 1.309607 1.329442 9 6 0 -0.936455 1.227966 -0.246808 10 6 0 -1.437362 -0.007347 0.269472 11 1 0 -1.312134 2.148555 0.200459 12 1 0 -0.837517 1.309521 -1.329447 13 6 0 -1.031228 -1.220846 -0.264194 14 1 0 -1.841474 -0.001042 1.281998 15 1 0 -1.344859 -2.153599 0.199149 16 1 0 -0.813367 -1.302807 -1.325419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386479 0.000000 3 H 1.087695 2.149393 0.000000 4 H 1.086453 2.147388 1.825003 0.000000 5 C 2.450713 1.429494 3.435211 2.753807 0.000000 6 H 2.129583 1.090209 2.460214 3.090342 2.160269 7 H 3.412872 2.160637 4.302276 3.806454 1.090261 8 H 2.752296 2.156503 3.819335 2.612473 1.090205 9 C 3.182698 2.676049 4.079430 3.455232 1.936751 10 C 2.750793 2.924814 3.545050 2.803446 2.676037 11 H 4.104654 3.525331 5.072266 4.206569 2.430042 12 H 3.526272 2.834164 4.246594 4.074062 2.374399 13 C 2.129168 2.750799 2.553584 2.436481 3.182692 14 H 3.282786 3.627379 4.120780 2.957203 3.209132 15 H 2.553571 3.545045 2.719252 2.578908 4.079422 16 H 2.436496 2.803466 2.578938 3.110221 3.455229 6 7 8 9 10 6 H 0.000000 7 H 2.463870 0.000000 8 H 3.089520 1.808272 0.000000 9 C 3.209160 2.430046 2.374388 0.000000 10 C 3.627402 3.525326 2.834142 1.429494 0.000000 11 H 4.094280 2.654525 2.568823 1.090261 2.160639 12 H 2.982714 2.568841 3.142447 1.090205 2.156501 13 C 3.282811 4.104649 3.526267 2.450706 1.386478 14 H 4.487576 4.094261 2.982668 2.160270 1.090209 15 H 4.120791 5.072258 4.246589 3.435208 2.149395 16 H 2.957247 4.206562 4.074060 2.753791 2.147385 11 12 13 14 15 11 H 0.000000 12 H 1.808273 0.000000 13 C 3.412869 2.752279 0.000000 14 H 2.463878 3.089522 2.129584 0.000000 15 H 4.302279 3.819319 1.087695 2.460221 0.000000 16 H 3.806439 2.612443 1.086453 3.090343 1.825004 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4751357 3.9387658 2.4023936 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9039910696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.507852435 A.U. after 12 cycles Convg = 0.7480D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D+02 7.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D+01 7.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-02 6.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-05 2.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-08 4.07D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-15 1.54D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 66.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011967145 0.000592196 0.002505798 2 6 -0.000113915 -0.001584566 -0.000262677 3 1 0.000497344 -0.000011820 0.000078177 4 1 -0.000260920 0.000082581 -0.000355118 5 6 -0.012104596 0.001005567 -0.002107197 6 1 0.000097627 -0.000006881 0.000027302 7 1 -0.000323061 -0.000124223 0.000037765 8 1 0.000145715 0.000047484 -0.000234986 9 6 0.012105276 0.001006779 0.002108293 10 6 0.000113124 -0.001584665 0.000261405 11 1 0.000323112 -0.000124279 -0.000037751 12 1 -0.000145451 0.000047581 0.000234805 13 6 -0.011966796 0.000590636 -0.002505500 14 1 -0.000098102 -0.000006832 -0.000027630 15 1 -0.000497571 -0.000012003 -0.000078091 16 1 0.000261069 0.000082444 0.000355404 ------------------------------------------------------------------- Cartesian Forces: Max 0.012105276 RMS 0.003565334 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 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 = 0.32092 NET REACTION COORDINATE UP TO THIS POINT = 0.64193 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054933 -1.219440 0.268595 2 6 0 1.437028 -0.010421 -0.269958 3 1 0 1.357326 -2.154201 -0.197370 4 1 0 0.806383 -1.301155 1.322381 5 6 0 0.912552 1.229899 0.242320 6 1 0 1.844152 -0.000897 -1.281246 7 1 0 1.304670 2.147034 -0.200034 8 1 0 0.840196 1.310855 1.328203 9 6 0 -0.912667 1.229815 -0.242322 10 6 0 -1.437021 -0.010550 0.269967 11 1 0 -1.304864 2.146918 0.200030 12 1 0 -0.840329 1.310771 -1.328206 13 6 0 -1.054825 -1.219531 -0.268601 14 1 0 -1.844122 -0.001067 1.281264 15 1 0 -1.357124 -2.154325 0.197359 16 1 0 -0.806281 -1.301211 -1.322392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377594 0.000000 3 H 1.087356 2.146490 0.000000 4 H 1.085781 2.144587 1.827805 0.000000 5 C 2.453614 1.440797 3.441407 2.753912 0.000000 6 H 2.123610 1.090203 2.459371 3.089742 2.168868 7 H 3.408098 2.162641 4.301558 3.802110 1.091133 8 H 2.751595 2.157799 3.821179 2.612235 1.091298 9 C 3.182977 2.657069 4.075102 3.436458 1.888466 10 C 2.769703 2.924325 3.552748 2.793940 2.657061 11 H 4.111656 3.520365 5.073934 4.195979 2.399926 12 H 3.541717 2.837567 4.256114 4.069328 2.354928 13 C 2.177075 2.769707 2.587886 2.449894 3.182973 14 H 3.303703 3.629369 4.131781 2.952473 3.192794 15 H 2.587876 3.552744 2.743000 2.583474 4.075097 16 H 2.449906 2.793956 2.583497 3.097662 3.436455 6 7 8 9 10 6 H 0.000000 7 H 2.464481 0.000000 8 H 3.088340 1.802897 0.000000 9 C 3.192815 2.399930 2.354920 0.000000 10 C 3.629387 3.520361 2.837551 1.440796 0.000000 11 H 4.089449 2.640023 2.563798 1.091133 2.162643 12 H 2.988163 2.563811 3.143354 1.091298 2.157797 13 C 3.303723 4.111651 3.541714 2.453609 1.377593 14 H 4.491082 4.089434 2.988128 2.168869 1.090203 15 H 4.131790 5.073929 4.256112 3.441404 2.146491 16 H 2.952508 4.195973 4.069327 2.753899 2.144585 11 12 13 14 15 11 H 0.000000 12 H 1.802898 0.000000 13 C 3.408095 2.751581 0.000000 14 H 2.464489 3.088341 2.123611 0.000000 15 H 4.301560 3.821166 1.087356 2.459377 0.000000 16 H 3.802097 2.612210 1.085781 3.089743 1.827806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4749077 3.9351298 2.4005669 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9211322185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.510630722 A.U. after 12 cycles Convg = 0.3161D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D+01 6.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D+01 6.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-02 6.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-08 3.55D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-11 5.40D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 1.48D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 65.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016601455 0.000696429 0.003444028 2 6 -0.000311124 -0.001936836 -0.000488601 3 1 0.000827908 -0.000022544 0.000146898 4 1 -0.000341965 0.000099788 -0.000423947 5 6 -0.016728053 0.001249768 -0.003095770 6 1 0.000182341 0.000013631 0.000051606 7 1 -0.000468986 -0.000152543 0.000046349 8 1 0.000095560 0.000052644 -0.000269515 9 6 0.016728581 0.001251293 0.003096375 10 6 0.000310485 -0.001936910 0.000487518 11 1 0.000468984 -0.000152537 -0.000046313 12 1 -0.000095322 0.000052717 0.000269547 13 6 -0.016601274 0.000694441 -0.003443576 14 1 -0.000182699 0.000013611 -0.000051822 15 1 -0.000827971 -0.000022636 -0.000146828 16 1 0.000342078 0.000099682 0.000424051 ------------------------------------------------------------------- Cartesian Forces: Max 0.016728581 RMS 0.004934578 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 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 = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 0.96287 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078574 -1.218390 0.273133 2 6 0 1.436489 -0.013167 -0.270668 3 1 0 1.372381 -2.154675 -0.194700 4 1 0 0.799947 -1.299798 1.318823 5 6 0 0.888924 1.231555 0.237729 6 1 0 1.847643 -0.000440 -1.280283 7 1 0 1.296866 2.145296 -0.199559 8 1 0 0.841189 1.311736 1.326127 9 6 0 -0.889039 1.231474 -0.237731 10 6 0 -1.436483 -0.013297 0.270676 11 1 0 -1.297061 2.145180 0.199556 12 1 0 -0.841319 1.311652 -1.326129 13 6 0 -1.078466 -1.218484 -0.273138 14 1 0 -1.847618 -0.000610 1.280299 15 1 0 -1.372179 -2.154800 0.194690 16 1 0 -0.799843 -1.299856 -1.318832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369812 0.000000 3 H 1.087115 2.143814 0.000000 4 H 1.085231 2.141748 1.830094 0.000000 5 C 2.457530 1.451768 3.447794 2.753984 0.000000 6 H 2.118484 1.090198 2.458678 3.088908 2.177456 7 H 3.403744 2.164143 4.300637 3.797510 1.092044 8 H 2.750761 2.158589 3.822445 2.611870 1.092390 9 C 3.183445 2.637859 4.072086 3.418022 1.840440 10 C 2.788865 2.923529 3.562554 2.784837 2.637852 11 H 4.118575 3.514523 5.076427 4.185460 2.369536 12 H 3.555945 2.838583 4.265680 4.063151 2.333626 13 C 2.225137 2.788869 2.624739 2.463613 3.183442 14 H 3.325654 3.631944 4.145360 2.949403 3.177082 15 H 2.624731 3.562551 2.772045 2.590915 4.072081 16 H 2.463624 2.784851 2.590936 3.084892 3.418020 6 7 8 9 10 6 H 0.000000 7 H 2.464854 0.000000 8 H 3.086766 1.797270 0.000000 9 C 3.177099 2.369538 2.333620 0.000000 10 C 3.631959 3.514519 2.838570 1.451767 0.000000 11 H 4.084455 2.624453 2.556542 1.092044 2.164145 12 H 2.992357 2.556552 3.140906 1.092390 2.158587 13 C 3.325671 4.118572 3.555944 2.457525 1.369812 14 H 4.495724 4.084443 2.992330 2.177457 1.090198 15 H 4.145367 5.076422 4.265679 3.447791 2.143815 16 H 2.949433 4.185455 4.063152 2.753973 2.141747 11 12 13 14 15 11 H 0.000000 12 H 1.797271 0.000000 13 C 3.403742 2.750748 0.000000 14 H 2.464860 3.086768 2.118485 0.000000 15 H 4.300639 3.822433 1.087115 2.458683 0.000000 16 H 3.797499 2.611847 1.085232 3.088908 1.830095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4747933 3.9296246 2.3979859 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9442436004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.514174703 A.U. after 12 cycles Convg = 0.6792D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D+01 6.49D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D+01 6.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-02 6.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-08 2.95D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-11 5.24D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-15 1.24D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 64.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019972603 0.000652780 0.004178154 2 6 -0.000536973 -0.001934455 -0.000738964 3 1 0.001213565 -0.000019160 0.000237207 4 1 -0.000352954 0.000090800 -0.000481961 5 6 -0.019744550 0.001291082 -0.003822448 6 1 0.000279042 0.000057063 0.000081559 7 1 -0.000604153 -0.000175134 0.000050649 8 1 -0.000019615 0.000037390 -0.000314925 9 6 0.019744910 0.001292835 0.003822905 10 6 0.000536495 -0.001934550 0.000738053 11 1 0.000604151 -0.000175114 -0.000050624 12 1 0.000019812 0.000037450 0.000314950 13 6 -0.019972454 0.000650551 -0.004177722 14 1 -0.000279325 0.000057028 -0.000081728 15 1 -0.001213594 -0.000019278 -0.000237135 16 1 0.000353039 0.000090710 0.000482029 ------------------------------------------------------------------- Cartesian Forces: Max 0.019972603 RMS 0.005880673 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 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 = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 1.28381 # 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 1.102439 -1.217595 0.277838 2 6 0 1.435770 -0.015393 -0.271571 3 1 0 1.390986 -2.154824 -0.191011 4 1 0 0.794597 -1.298871 1.314860 5 6 0 0.865742 1.232943 0.233086 6 1 0 1.852020 0.000661 -1.279047 7 1 0 1.288372 2.143503 -0.199095 8 1 0 0.840300 1.312163 1.323353 9 6 0 -0.865857 1.232864 -0.233087 10 6 0 -1.435764 -0.015523 0.271578 11 1 0 -1.288567 2.143388 0.199092 12 1 0 -0.840427 1.312080 -1.323354 13 6 0 -1.102331 -1.217691 -0.277842 14 1 0 -1.851999 0.000490 1.279060 15 1 0 -1.390785 -2.154950 0.191002 16 1 0 -0.794492 -1.298929 -1.314869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363176 0.000000 3 H 1.086957 2.141415 0.000000 4 H 1.084798 2.138967 1.831934 0.000000 5 C 2.462349 1.462174 3.454375 2.754156 0.000000 6 H 2.114215 1.090196 2.458147 3.087924 2.185820 7 H 3.399856 2.165136 4.299560 3.792863 1.092939 8 H 2.749817 2.158882 3.823160 2.611447 1.093437 9 C 3.184334 2.618609 4.070815 3.400430 1.793252 10 C 2.808468 2.922450 3.575068 2.776676 2.618603 11 H 4.125448 3.507687 5.080040 4.175362 2.339041 12 H 3.569006 2.837165 4.275609 4.055926 2.310797 13 C 2.273718 2.808472 2.665030 2.478230 3.184331 14 H 3.348863 3.635125 4.162143 2.948574 3.162138 15 H 2.665022 3.575065 2.807879 2.602273 4.070812 16 H 2.478241 2.776689 2.602292 3.072568 3.400429 6 7 8 9 10 6 H 0.000000 7 H 2.464908 0.000000 8 H 3.084817 1.791575 0.000000 9 C 3.162153 2.339043 2.310793 0.000000 10 C 3.635137 3.507684 2.837155 1.462173 0.000000 11 H 4.079149 2.607521 2.546953 1.092939 2.165137 12 H 2.995172 2.546961 3.135267 1.093437 2.158880 13 C 3.348877 4.125444 3.569006 2.462345 1.363176 14 H 4.501518 4.079139 2.995149 2.185820 1.090196 15 H 4.162150 5.080036 4.275609 3.454372 2.141416 16 H 2.948600 4.175358 4.055929 2.754146 2.138966 11 12 13 14 15 11 H 0.000000 12 H 1.791576 0.000000 13 C 3.399853 2.749805 0.000000 14 H 2.464914 3.084819 2.114217 0.000000 15 H 4.299561 3.823149 1.086957 2.458152 0.000000 16 H 3.792853 2.611427 1.084799 3.087924 1.831935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4749304 3.9213606 2.3944026 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9661681267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.518201405 A.U. after 12 cycles Convg = 0.6592D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D+01 6.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D+01 6.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-02 5.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-08 2.34D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-11 5.31D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-15 1.24D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 63.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022035153 0.000531597 0.004671454 2 6 -0.000737557 -0.001642392 -0.000961809 3 1 0.001624433 0.000001966 0.000339194 4 1 -0.000284327 0.000054285 -0.000517336 5 6 -0.020848206 0.001114815 -0.004182094 6 1 0.000372058 0.000119503 0.000113408 7 1 -0.000708807 -0.000183624 0.000049679 8 1 -0.000165585 0.000004221 -0.000350446 9 6 0.020848467 0.001116675 0.004182439 10 6 0.000737219 -0.001642480 0.000961061 11 1 0.000708803 -0.000183589 -0.000049663 12 1 0.000165745 0.000004280 0.000350465 13 6 -0.022035057 0.000529263 -0.004671071 14 1 -0.000372287 0.000119458 -0.000113543 15 1 -0.001624450 0.000001814 -0.000339125 16 1 0.000284398 0.000054207 0.000517387 ------------------------------------------------------------------- Cartesian Forces: Max 0.022035153 RMS 0.006354666 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 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 = 0.32093 NET REACTION COORDINATE UP TO THIS POINT = 1.60474 # 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 1.126799 -1.217005 0.282745 2 6 0 1.434914 -0.017072 -0.272648 3 1 0 1.413983 -2.154518 -0.186160 4 1 0 0.790800 -1.298564 1.310623 5 6 0 0.843448 1.233981 0.228506 6 1 0 1.857326 0.002567 -1.277495 7 1 0 1.279228 2.141714 -0.198641 8 1 0 0.837620 1.312036 1.320092 9 6 0 -0.843562 1.233904 -0.228507 10 6 0 -1.434909 -0.017202 0.272653 11 1 0 -1.279423 2.141599 0.198638 12 1 0 -0.837746 1.311954 -1.320093 13 6 0 -1.126690 -1.217103 -0.282750 14 1 0 -1.857307 0.002395 1.277507 15 1 0 -1.413782 -2.154646 0.186152 16 1 0 -0.790694 -1.298624 -1.310632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357658 0.000000 3 H 1.086866 2.139297 0.000000 4 H 1.084472 2.136317 1.833405 0.000000 5 C 2.467906 1.471775 3.461125 2.754548 0.000000 6 H 2.110776 1.090200 2.457759 3.086871 2.193712 7 H 3.396462 2.165657 4.298363 3.788397 1.093772 8 H 2.748774 2.158728 3.823347 2.611038 1.094388 9 C 3.186009 2.599681 4.071818 3.384296 1.747817 10 C 2.828776 2.921170 3.590934 2.770027 2.599676 11 H 4.132456 3.499943 5.085187 4.166181 2.308949 12 H 3.581083 2.833449 4.286317 4.048164 2.287061 13 C 2.323358 2.828779 2.709814 2.494442 3.186007 14 H 3.373629 3.638967 4.182814 2.950605 3.148219 15 H 2.709807 3.590932 2.852170 2.618682 4.071815 16 H 2.494452 2.770039 2.618701 3.061389 3.384295 6 7 8 9 10 6 H 0.000000 7 H 2.464564 0.000000 8 H 3.082526 1.786038 0.000000 9 C 3.148232 2.308950 2.287058 0.000000 10 C 3.638978 3.499940 2.833441 1.471774 0.000000 11 H 4.073528 2.589311 2.535292 1.093772 2.165658 12 H 2.996619 2.535298 3.126888 1.094388 2.158726 13 C 3.373643 4.132453 3.581084 2.467902 1.357657 14 H 4.508497 4.073519 2.996600 2.193712 1.090200 15 H 4.182820 5.085183 4.286318 3.461122 2.139298 16 H 2.950629 4.166177 4.048168 2.754539 2.136316 11 12 13 14 15 11 H 0.000000 12 H 1.786039 0.000000 13 C 3.396460 2.748763 0.000000 14 H 2.464569 3.082527 2.110777 0.000000 15 H 4.298364 3.823337 1.086866 2.457763 0.000000 16 H 3.788388 2.611019 1.084472 3.086872 1.833405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4755205 3.9089763 2.3894294 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9748214925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.522413936 A.U. after 12 cycles Convg = 0.5959D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D+01 5.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+01 7.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-02 5.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-08 2.44D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-11 5.17D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-15 1.21D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 63.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022872892 0.000410169 0.004899118 2 6 -0.000833901 -0.001180521 -0.001115008 3 1 0.002020210 0.000043109 0.000439939 4 1 -0.000144152 -0.000004872 -0.000522387 5 6 -0.019916660 0.000757950 -0.004093668 6 1 0.000449380 0.000192326 0.000143455 7 1 -0.000756381 -0.000176045 0.000048641 8 1 -0.000298613 -0.000041737 -0.000356004 9 6 0.019916895 0.000759773 0.004093938 10 6 0.000833666 -0.001180577 0.001114406 11 1 0.000756379 -0.000175999 -0.000048628 12 1 0.000298739 -0.000041672 0.000356018 13 6 -0.022872874 0.000407842 -0.004898807 14 1 -0.000449567 0.000192275 -0.000143562 15 1 -0.002020226 0.000042924 -0.000439877 16 1 0.000144214 -0.000004943 0.000522426 ------------------------------------------------------------------- Cartesian Forces: Max 0.022872892 RMS 0.006358503 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= -0.0020993167 Current lowest Hessian eigenvalue = 0.0000498460 Pt 50 Step number 1 out of a maximum of 20 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 = 0.32089 NET REACTION COORDINATE UP TO THIS POINT = 1.92563 # 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 1.152018 -1.216540 0.287890 2 6 0 1.434033 -0.018208 -0.273872 3 1 0 1.442341 -2.153554 -0.179989 4 1 0 0.789107 -1.299077 1.306253 5 6 0 0.822719 1.234586 0.224189 6 1 0 1.863644 0.005445 -1.275588 7 1 0 1.269733 2.139994 -0.198116 8 1 0 0.833440 1.311231 1.316649 9 6 0 -0.822834 1.234511 -0.224189 10 6 0 -1.434028 -0.018338 0.273877 11 1 0 -1.269928 2.139880 0.198114 12 1 0 -0.833564 1.311150 -1.316650 13 6 0 -1.151909 -1.216642 -0.287894 14 1 0 -1.863627 0.005273 1.275599 15 1 0 -1.442140 -2.153685 0.179982 16 1 0 -0.789000 -1.299137 -1.306262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353185 0.000000 3 H 1.086827 2.137425 0.000000 4 H 1.084242 2.133858 1.834602 0.000000 5 C 2.473968 1.480291 3.467966 2.755257 0.000000 6 H 2.108109 1.090211 2.457460 3.085824 2.200827 7 H 3.393580 2.165773 4.297055 3.784355 1.094499 8 H 2.747629 2.158212 3.823012 2.610705 1.095198 9 C 3.189030 2.581709 4.075777 3.370412 1.705546 10 C 2.850179 2.919898 3.610906 2.765578 2.581704 11 H 4.139981 3.491636 5.092440 4.158609 2.280222 12 H 3.592534 2.827822 4.298362 4.040541 2.263476 13 C 2.374786 2.850182 2.760359 2.513095 3.189029 14 H 3.400369 3.643621 4.208170 2.956226 3.135783 15 H 2.760352 3.610903 2.906856 2.641460 4.075773 16 H 2.513104 2.765590 2.641477 3.052157 3.370412 6 7 8 9 10 6 H 0.000000 7 H 2.463732 0.000000 8 H 3.079950 1.780931 0.000000 9 C 3.135794 2.280223 2.263474 0.000000 10 C 3.643631 3.491633 2.827815 1.480290 0.000000 11 H 4.067786 2.570385 2.522289 1.094499 2.165773 12 H 2.996912 2.522293 3.116596 1.095198 2.158210 13 C 3.400382 4.139978 3.592536 2.473964 1.353185 14 H 4.516758 4.067778 2.996896 2.200827 1.090211 15 H 4.208175 5.092436 4.298363 3.467963 2.137426 16 H 2.956248 4.158605 4.040545 2.755249 2.133857 11 12 13 14 15 11 H 0.000000 12 H 1.780931 0.000000 13 C 3.393578 2.747619 0.000000 14 H 2.463737 3.079951 2.108110 0.000000 15 H 4.297056 3.823003 1.086827 2.457464 0.000000 16 H 3.784346 2.610688 1.084242 3.085825 1.834602 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4768209 3.8904552 2.3824625 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9495982771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526535914 A.U. after 12 cycles Convg = 0.5477D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D+01 5.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D+01 7.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-02 4.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.58D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-08 2.55D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-11 5.10D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 1.14D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 62.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022655789 0.000345263 0.004853272 2 6 -0.000732051 -0.000682551 -0.001169479 3 1 0.002352009 0.000105731 0.000525812 4 1 0.000048157 -0.000075805 -0.000495083 5 6 -0.017105337 0.000292105 -0.003539713 6 1 0.000503327 0.000263352 0.000167878 7 1 -0.000722809 -0.000154004 0.000054577 8 1 -0.000377646 -0.000093664 -0.000319220 9 6 0.017105601 0.000293724 0.003539936 10 6 0.000731877 -0.000682571 0.001169001 11 1 0.000722812 -0.000153953 -0.000054563 12 1 0.000377742 -0.000093590 0.000319231 13 6 -0.022655857 0.000343019 -0.004853043 14 1 -0.000503478 0.000263299 -0.000167961 15 1 -0.002352033 0.000105519 -0.000525759 16 1 -0.000048102 -0.000075875 0.000495114 ------------------------------------------------------------------- Cartesian Forces: Max 0.022655857 RMS 0.005957370 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 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 = 0.32082 NET REACTION COORDINATE UP TO THIS POINT = 2.24645 # 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 1.178477 -1.216102 0.293276 2 6 0 1.433363 -0.018829 -0.275204 3 1 0 1.476985 -2.151651 -0.172382 4 1 0 0.790209 -1.300587 1.301928 5 6 0 0.804524 1.234671 0.220432 6 1 0 1.871086 0.009437 -1.273299 7 1 0 1.260522 2.138409 -0.197338 8 1 0 0.828312 1.309596 1.313439 9 6 0 -0.804638 1.234598 -0.220432 10 6 0 -1.433358 -0.018959 0.275208 11 1 0 -1.260717 2.138295 0.197336 12 1 0 -0.828435 1.309516 -1.313440 13 6 0 -1.178368 -1.216205 -0.293280 14 1 0 -1.871071 0.009264 1.273309 15 1 0 -1.476785 -2.151785 0.172375 16 1 0 -0.790101 -1.300648 -1.301936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349665 0.000000 3 H 1.086829 2.135744 0.000000 4 H 1.084099 2.131641 1.835636 0.000000 5 C 2.480208 1.487399 3.474721 2.756333 0.000000 6 H 2.106136 1.090227 2.457160 3.084842 2.206805 7 H 3.391190 2.165551 4.295590 3.780963 1.095084 8 H 2.746361 2.157449 3.822129 2.610487 1.095830 9 C 3.194145 2.565682 4.083478 3.359803 1.668461 10 C 2.873178 2.919082 3.635767 2.764231 2.565678 11 H 4.148596 3.483467 5.102484 4.153593 2.254393 12 H 3.603883 2.821022 4.312383 4.033955 2.241633 13 C 2.428737 2.873182 2.817902 2.535173 3.194144 14 H 3.429537 3.649379 4.238992 2.966301 3.125537 15 H 2.817895 3.635765 2.973821 2.672020 4.083474 16 H 2.535182 2.764242 2.672037 3.045898 3.359803 6 7 8 9 10 6 H 0.000000 7 H 2.462316 0.000000 8 H 3.077175 1.776565 0.000000 9 C 3.125547 2.254394 2.241632 0.000000 10 C 3.649387 3.483465 2.821017 1.487398 0.000000 11 H 4.062388 2.551943 2.509277 1.095084 2.165552 12 H 2.996536 2.509280 3.105689 1.095830 2.157448 13 C 3.429549 4.148593 3.603885 2.480205 1.349665 14 H 4.526472 4.062381 2.996522 2.206805 1.090227 15 H 4.238996 5.102480 4.312385 3.474718 2.135745 16 H 2.966321 4.153590 4.033959 2.756326 2.131640 11 12 13 14 15 11 H 0.000000 12 H 1.776566 0.000000 13 C 3.391188 2.746352 0.000000 14 H 2.462321 3.077176 2.106137 0.000000 15 H 4.295590 3.822121 1.086828 2.457163 0.000000 16 H 3.780956 2.610471 1.084099 3.084842 1.835637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4791452 3.8631762 2.3726810 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8592937844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 22972053 trying DSYEV. SCF Done: E(RB3LYP) = -234.530354931 A.U. after 12 cycles Convg = 0.5131D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D+01 5.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D+01 7.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-02 4.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-05 1.72D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-08 2.51D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-11 5.28D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 1.20D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 61.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021607717 0.000357801 0.004546846 2 6 -0.000354468 -0.000264007 -0.001112517 3 1 0.002565887 0.000188105 0.000583734 4 1 0.000265241 -0.000144130 -0.000437130 5 6 -0.013003040 -0.000188344 -0.002623597 6 1 0.000530628 0.000318698 0.000182669 7 1 -0.000603355 -0.000123414 0.000072575 8 1 -0.000379322 -0.000144166 -0.000242322 9 6 0.013003354 -0.000187073 0.002623789 10 6 0.000354309 -0.000264015 0.001112133 11 1 0.000603367 -0.000123368 -0.000072554 12 1 0.000379397 -0.000144090 0.000242333 13 6 -0.021607845 0.000355685 -0.004546689 14 1 -0.000530748 0.000318647 -0.000182733 15 1 -0.002565926 0.000187875 -0.000583692 16 1 -0.000265195 -0.000144205 0.000437155 ------------------------------------------------------------------- Cartesian Forces: Max 0.021607845 RMS 0.005297004 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 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 = 0.32067 NET REACTION COORDINATE UP TO THIS POINT = 2.56712 # 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 1.206320 -1.215574 0.298818 2 6 0 1.433305 -0.018997 -0.276563 3 1 0 1.518159 -2.148500 -0.163416 4 1 0 0.794885 -1.303188 1.297902 5 6 0 0.789928 1.234173 0.217577 6 1 0 1.879709 0.014562 -1.270662 7 1 0 1.252519 2.136996 -0.196035 8 1 0 0.823050 1.306987 1.310930 9 6 0 -0.790041 1.234101 -0.217577 10 6 0 -1.433301 -0.019127 0.276567 11 1 0 -1.252714 2.136883 0.196033 12 1 0 -0.823171 1.306908 -1.310930 13 6 0 -1.206212 -1.215680 -0.298822 14 1 0 -1.879696 0.014388 1.270672 15 1 0 -1.517960 -2.148638 0.163409 16 1 0 -0.794776 -1.303250 -1.297910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346990 0.000000 3 H 1.086855 2.134195 0.000000 4 H 1.084032 2.129711 1.836608 0.000000 5 C 2.486210 1.492830 3.481085 2.757775 0.000000 6 H 2.104746 1.090246 2.456736 3.083964 2.211318 7 H 3.389209 2.165057 4.293845 3.778378 1.095516 8 H 2.744918 2.156566 3.820636 2.610359 1.096275 9 C 3.202035 2.552842 4.095450 3.353580 1.638799 10 C 2.898202 2.919483 3.665914 2.767083 2.552838 11 H 4.158891 3.476473 5.115804 4.152212 2.233324 12 H 3.615665 2.814182 4.328794 4.029480 2.223446 13 C 2.485454 2.898206 2.882826 2.561556 3.202033 14 H 3.461329 3.656642 4.275525 2.981632 3.118297 15 H 2.882819 3.665912 3.053659 2.711293 4.095447 16 H 2.561565 2.767093 2.711309 3.043890 3.353580 6 7 8 9 10 6 H 0.000000 7 H 2.460267 0.000000 8 H 3.074330 1.773217 0.000000 9 C 3.118306 2.233324 2.223445 0.000000 10 C 3.656650 3.476470 2.814178 1.492830 0.000000 11 H 4.058019 2.535727 2.498103 1.095516 2.165058 12 H 2.996221 2.498105 3.095834 1.096275 2.156565 13 C 3.461340 4.158889 3.615667 2.486207 1.346990 14 H 4.537786 4.058012 2.996209 2.211318 1.090246 15 H 4.275529 5.115800 4.328795 3.481082 2.134195 16 H 2.981651 4.152209 4.029484 2.757769 2.129710 11 12 13 14 15 11 H 0.000000 12 H 1.773218 0.000000 13 C 3.389207 2.744910 0.000000 14 H 2.460272 3.074332 2.104747 0.000000 15 H 4.293845 3.820628 1.086855 2.456739 0.000000 16 H 3.778371 2.610345 1.084032 3.083964 1.836608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4828366 3.8247766 2.3593059 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6685788269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 22972053 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.533765129 A.U. after 12 cycles Convg = 0.4927D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D+01 5.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D+01 7.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-02 4.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-05 1.80D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-08 2.38D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-11 5.72D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-15 1.32D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019989454 0.000428984 0.004025870 2 6 0.000294625 0.000010134 -0.000955005 3 1 0.002617513 0.000280101 0.000603028 4 1 0.000473188 -0.000196219 -0.000353126 5 6 -0.008672283 -0.000589865 -0.001594752 6 1 0.000532557 0.000347148 0.000184413 7 1 -0.000429921 -0.000093456 0.000101492 8 1 -0.000314724 -0.000186138 -0.000146939 9 6 0.008672630 -0.000588990 0.001594924 10 6 -0.000294809 0.000010097 0.000954684 11 1 0.000429940 -0.000093422 -0.000101466 12 1 0.000314785 -0.000186066 0.000146951 13 6 -0.019989583 0.000427025 -0.004025760 14 1 -0.000532656 0.000347100 -0.000184462 15 1 -0.002617568 0.000279867 -0.000602997 16 1 -0.000473149 -0.000196301 0.000353145 ------------------------------------------------------------------- Cartesian Forces: Max 0.019989583 RMS 0.004580531 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 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 = 0.32052 NET REACTION COORDINATE UP TO THIS POINT = 2.88764 # 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 1.235217 -1.214859 0.304310 2 6 0 1.434344 -0.018808 -0.277831 3 1 0 1.564635 -2.143932 -0.153540 4 1 0 0.803685 -1.306793 1.294493 5 6 0 0.779441 1.233091 0.215822 6 1 0 1.889390 0.020627 -1.267810 7 1 0 1.246493 2.135739 -0.193948 8 1 0 0.818429 1.303354 1.309438 9 6 0 -0.779554 1.233020 -0.215821 10 6 0 -1.434340 -0.018939 0.277835 11 1 0 -1.246687 2.135626 0.193947 12 1 0 -0.818549 1.303276 -1.309438 13 6 0 -1.235108 -1.214968 -0.304314 14 1 0 -1.889379 0.020452 1.267819 15 1 0 -1.564436 -2.144074 0.153534 16 1 0 -0.803576 -1.306856 -1.294500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345019 0.000000 3 H 1.086885 2.132738 0.000000 4 H 1.084035 2.128106 1.837565 0.000000 5 C 2.491590 1.496611 3.486723 2.759552 0.000000 6 H 2.103789 1.090266 2.456090 3.083212 2.214322 7 H 3.387461 2.164347 4.291669 3.776580 1.095820 8 H 2.743244 2.155664 3.818495 2.610231 1.096565 9 C 3.212779 2.544064 4.111314 3.352363 1.617646 10 C 2.925313 2.922004 3.700747 2.775052 2.544061 11 H 4.171064 3.471612 5.132143 4.155174 2.218162 12 H 3.628104 2.808495 4.347287 4.027971 2.210184 13 C 2.544195 2.925316 2.953687 2.592545 3.212778 14 H 3.495345 3.665748 4.316830 3.002479 3.114448 15 H 2.953681 3.700745 3.144102 2.758772 4.111311 16 H 2.592553 2.775062 2.758787 3.047322 3.352364 6 7 8 9 10 6 H 0.000000 7 H 2.457681 0.000000 8 H 3.071572 1.770953 0.000000 9 C 3.114456 2.218162 2.210183 0.000000 10 C 3.665755 3.471610 2.808492 1.496610 0.000000 11 H 4.055236 2.523174 2.490322 1.095820 2.164348 12 H 2.996641 2.490324 3.088399 1.096565 2.155663 13 C 3.495355 4.171062 3.628106 2.491587 1.345019 14 H 4.550660 4.055230 2.996630 2.214322 1.090266 15 H 4.316835 5.132140 4.347288 3.486721 2.132739 16 H 3.002497 4.155173 4.027976 2.759547 2.128105 11 12 13 14 15 11 H 0.000000 12 H 1.770953 0.000000 13 C 3.387459 2.743237 0.000000 14 H 2.457685 3.071574 2.103790 0.000000 15 H 4.291670 3.818488 1.086885 2.456092 0.000000 16 H 3.776574 2.610218 1.084036 3.083212 1.837565 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4881781 3.7749360 2.3421716 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3590189324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536768858 A.U. after 12 cycles Convg = 0.4728D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D+01 7.94D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-02 4.46D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 1.82D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-08 2.47D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-11 6.07D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-15 1.37D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018085873 0.000515642 0.003385530 2 6 0.001074701 0.000152822 -0.000736707 3 1 0.002505322 0.000359916 0.000579532 4 1 0.000637825 -0.000224061 -0.000255314 5 6 -0.005200325 -0.000864894 -0.000737197 6 1 0.000514006 0.000347417 0.000172732 7 1 -0.000264478 -0.000071485 0.000132959 8 1 -0.000228315 -0.000214548 -0.000064322 9 6 0.005200666 -0.000864349 0.000737352 10 6 -0.001074922 0.000152722 0.000736425 11 1 0.000264500 -0.000071464 -0.000132930 12 1 0.000228368 -0.000214486 0.000064334 13 6 -0.018085952 0.000513854 -0.003385439 14 1 -0.000514092 0.000347371 -0.000172772 15 1 -0.002505388 0.000359693 -0.000579510 16 1 -0.000637789 -0.000224152 0.000255328 ------------------------------------------------------------------- Cartesian Forces: Max 0.018085952 RMS 0.003962103 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 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 = 0.32053 NET REACTION COORDINATE UP TO THIS POINT = 3.20818 # 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 1.264582 -1.213908 0.309517 2 6 0 1.436806 -0.018362 -0.278895 3 1 0 1.614064 -2.138037 -0.143461 4 1 0 0.816589 -1.311136 1.291936 5 6 0 0.772490 1.231485 0.215075 6 1 0 1.899828 0.027312 -1.264927 7 1 0 1.242443 2.134581 -0.190969 8 1 0 0.814703 1.298786 1.308949 9 6 0 -0.772602 1.231414 -0.215074 10 6 0 -1.436802 -0.018493 0.278898 11 1 0 -1.242637 2.134469 0.190969 12 1 0 -0.814822 1.298709 -1.308949 13 6 0 -1.264474 -1.214020 -0.309520 14 1 0 -1.899818 0.027136 1.264935 15 1 0 -1.613867 -2.138184 0.143456 16 1 0 -0.816480 -1.311202 -1.291944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343584 0.000000 3 H 1.086895 2.131381 0.000000 4 H 1.084112 2.126839 1.838504 0.000000 5 C 2.496201 1.499146 3.491486 2.761611 0.000000 6 H 2.103102 1.090292 2.455216 3.082597 2.216152 7 H 3.385758 2.163486 4.289012 3.775358 1.096043 8 H 2.741329 2.154795 3.815786 2.609978 1.096756 9 C 3.225665 2.539192 4.129710 3.355767 1.603850 10 C 2.954222 2.927243 3.738802 2.788359 2.539190 11 H 4.184714 3.469131 5.150427 4.162300 2.208324 12 H 3.640961 2.804553 4.366815 4.029566 2.201528 13 C 2.603716 2.954225 3.027766 2.627721 3.225665 14 H 3.530786 3.676757 4.361069 3.028295 3.113502 15 H 3.027760 3.738800 3.240658 2.812496 4.129708 16 H 2.627729 2.788368 2.812510 3.056689 3.355769 6 7 8 9 10 6 H 0.000000 7 H 2.454817 0.000000 8 H 3.069036 1.769540 0.000000 9 C 3.113509 2.208325 2.201527 0.000000 10 C 3.676764 3.469129 2.804550 1.499146 0.000000 11 H 4.053990 2.514259 2.486140 1.096043 2.163487 12 H 2.997952 2.486142 3.083625 1.096756 2.154794 13 C 3.530795 4.184712 3.640963 2.496199 1.343584 14 H 4.564813 4.053984 2.997942 2.216152 1.090292 15 H 4.361074 5.150424 4.366816 3.491484 2.131381 16 H 3.028312 4.162298 4.029570 2.761607 2.126838 11 12 13 14 15 11 H 0.000000 12 H 1.769540 0.000000 13 C 3.385756 2.741323 0.000000 14 H 2.454820 3.069038 2.103103 0.000000 15 H 4.289013 3.815781 1.086895 2.455218 0.000000 16 H 3.775353 2.609967 1.084112 3.082597 1.838504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4953232 3.7160187 2.3219655 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9447888859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539420569 A.U. after 12 cycles Convg = 0.4111D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D+01 8.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-02 4.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-05 1.77D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-08 2.58D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-11 6.38D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-15 1.37D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 59.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016149533 0.000584937 0.002743334 2 6 0.001778804 0.000228089 -0.000510218 3 1 0.002280658 0.000406928 0.000520609 4 1 0.000741032 -0.000227748 -0.000164717 5 6 -0.002998541 -0.001033965 -0.000173167 6 1 0.000480513 0.000329686 0.000151987 7 1 -0.000153329 -0.000058003 0.000158148 8 1 -0.000162336 -0.000229063 -0.000010753 9 6 0.002998839 -0.001033636 0.000173308 10 6 -0.001779035 0.000227919 0.000509961 11 1 0.000153349 -0.000057992 -0.000158119 12 1 0.000162383 -0.000229010 0.000010765 13 6 -0.016149556 0.000583331 -0.002743249 14 1 -0.000480595 0.000329644 -0.000152024 15 1 -0.002280724 0.000406729 -0.000520594 16 1 -0.000740995 -0.000227847 0.000164730 ------------------------------------------------------------------- Cartesian Forces: Max 0.016149556 RMS 0.003470123 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 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 = 0.32070 NET REACTION COORDINATE UP TO THIS POINT = 3.52887 # 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 1.294016 -1.212714 0.314295 2 6 0 1.440735 -0.017708 -0.279696 3 1 0 1.664283 -2.131087 -0.133814 4 1 0 0.833105 -1.315897 1.290271 5 6 0 0.767900 1.229404 0.215087 6 1 0 1.910679 0.034395 -1.262167 7 1 0 1.239697 2.133477 -0.187121 8 1 0 0.811571 1.293413 1.309241 9 6 0 -0.768011 1.229334 -0.215086 10 6 0 -1.440731 -0.017839 0.279699 11 1 0 -1.239890 2.133365 0.187121 12 1 0 -0.811689 1.293337 -1.309240 13 6 0 -1.293908 -1.212829 -0.314299 14 1 0 -1.910671 0.034218 1.262174 15 1 0 -1.664088 -2.131238 0.133810 16 1 0 -0.832995 -1.315964 -1.290278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342532 0.000000 3 H 1.086880 2.130170 0.000000 4 H 1.084258 2.125866 1.839405 0.000000 5 C 2.500116 1.500935 3.495445 2.763842 0.000000 6 H 2.102567 1.090326 2.454221 3.082109 2.217267 7 H 3.383986 2.162541 4.285979 3.774411 1.096226 8 H 2.739223 2.153974 3.812706 2.609467 1.096894 9 C 3.239723 2.537292 4.149107 3.362718 1.595015 10 C 2.984589 2.935264 3.778615 2.806518 2.537290 11 H 4.199178 3.468542 5.169407 4.172727 2.202078 12 H 3.653787 2.802180 4.386199 4.033721 2.196079 13 C 2.663172 2.984591 3.102687 2.666356 3.239723 14 H 3.566979 3.689442 4.406544 3.058089 3.114418 15 H 3.102682 3.778613 3.339113 2.870219 4.149106 16 H 2.666363 2.806527 2.870232 3.071665 3.362720 6 7 8 9 10 6 H 0.000000 7 H 2.451955 0.000000 8 H 3.066807 1.768643 0.000000 9 C 3.114424 2.202078 2.196078 0.000000 10 C 3.689449 3.468541 2.802178 1.500935 0.000000 11 H 4.053665 2.507670 2.484585 1.096226 2.162541 12 H 2.999740 2.484586 3.080814 1.096894 2.153974 13 C 3.566988 4.199177 3.653789 2.500114 1.342532 14 H 4.579849 4.053660 2.999731 2.217267 1.090326 15 H 4.406549 5.169405 4.386201 3.495443 2.130171 16 H 3.058105 4.172726 4.033726 2.763839 2.125865 11 12 13 14 15 11 H 0.000000 12 H 1.768643 0.000000 13 C 3.383985 2.739218 0.000000 14 H 2.451959 3.066808 2.102568 0.000000 15 H 4.285980 3.812701 1.086880 2.454223 0.000000 16 H 3.774406 2.609457 1.084258 3.082109 1.839406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5043468 3.6513682 2.2997248 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4594125603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541771504 A.U. after 11 cycles Convg = 0.4240D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D+01 8.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-02 4.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-08 2.75D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-11 6.96D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-15 1.33D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 59.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014321901 0.000632525 0.002175143 2 6 0.002275465 0.000282940 -0.000313170 3 1 0.002008258 0.000418329 0.000442336 4 1 0.000788226 -0.000213885 -0.000095687 5 6 -0.001801097 -0.001141291 0.000156321 6 1 0.000436039 0.000305749 0.000127762 7 1 -0.000098091 -0.000049624 0.000175217 8 1 -0.000127990 -0.000233891 0.000018969 9 6 0.001801341 -0.001141085 -0.000156193 10 6 -0.002275664 0.000282713 0.000312941 11 1 0.000098106 -0.000049618 -0.000175190 12 1 0.000128030 -0.000233847 -0.000018959 13 6 -0.014321906 0.000631104 -0.002175067 14 1 -0.000436118 0.000305712 -0.000127799 15 1 -0.002008318 0.000418155 -0.000442326 16 1 -0.000788184 -0.000213987 0.000095703 ------------------------------------------------------------------- Cartesian Forces: Max 0.014321906 RMS 0.003066409 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 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 = 0.32084 NET REACTION COORDINATE UP TO THIS POINT = 3.84971 # 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 1.323360 -1.211282 0.318600 2 6 0 1.445979 -0.016849 -0.280232 3 1 0 1.713926 -2.123365 -0.125010 4 1 0 0.852647 -1.320798 1.289411 5 6 0 0.764652 1.226860 0.215665 6 1 0 1.921611 0.041798 -1.259640 7 1 0 1.237511 2.132404 -0.182412 8 1 0 0.808559 1.287293 1.310124 9 6 0 -0.764763 1.226790 -0.215664 10 6 0 -1.445976 -0.016981 0.280235 11 1 0 -1.237705 2.132292 0.182413 12 1 0 -0.808676 1.287218 -1.310123 13 6 0 -1.323252 -1.211400 -0.318603 14 1 0 -1.921606 0.041621 1.259646 15 1 0 -1.713731 -2.123521 0.125005 16 1 0 -0.852536 -1.320868 -1.289418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341754 0.000000 3 H 1.086843 2.129155 0.000000 4 H 1.084454 2.125113 1.840245 0.000000 5 C 2.503455 1.502309 3.498741 2.766086 0.000000 6 H 2.102131 1.090369 2.453254 3.081723 2.217984 7 H 3.382103 2.161555 4.282738 3.773459 1.096391 8 H 2.736972 2.153213 3.809447 2.608546 1.097005 9 C 3.254212 2.537359 4.168412 3.372161 1.589073 10 C 3.016132 2.945764 3.819170 2.828788 2.537357 11 H 4.213916 3.469151 5.188184 4.185552 2.197804 12 H 3.666172 2.800846 4.404554 4.039718 2.192494 13 C 2.722239 3.016134 3.177044 2.707806 3.254212 14 H 3.603490 3.703413 4.452137 3.090881 3.116194 15 H 3.177040 3.819169 3.436763 2.930274 4.168411 16 H 2.707813 2.828796 2.930285 3.091603 3.372163 6 7 8 9 10 6 H 0.000000 7 H 2.449295 0.000000 8 H 3.064936 1.768015 0.000000 9 C 3.116200 2.197805 2.192494 0.000000 10 C 3.703419 3.469150 2.800844 1.502309 0.000000 11 H 4.053512 2.501958 2.484542 1.096391 2.161555 12 H 3.001348 2.484543 3.079146 1.097005 2.153212 13 C 3.603498 4.213916 3.666174 2.503453 1.341754 14 H 4.595337 4.053508 3.001340 2.217984 1.090369 15 H 4.452142 5.188183 4.404555 3.498740 2.129155 16 H 3.090896 4.185552 4.039722 2.766083 2.125112 11 12 13 14 15 11 H 0.000000 12 H 1.768015 0.000000 13 C 3.382102 2.736968 0.000000 14 H 2.449298 3.064937 2.102131 0.000000 15 H 4.282738 3.809444 1.086843 2.453255 0.000000 16 H 3.773454 2.608537 1.084454 3.081723 1.840245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5153115 3.5837119 2.2763407 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9348828620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543856230 A.U. after 10 cycles Convg = 0.8945D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D+01 7.98D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 4.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.59D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-08 2.87D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-11 7.32D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-15 1.41D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 59.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012632690 0.000665392 0.001699481 2 6 0.002541166 0.000329144 -0.000159128 3 1 0.001736179 0.000404576 0.000359298 4 1 0.000795966 -0.000190691 -0.000047747 5 6 -0.001182994 -0.001210585 0.000357732 6 1 0.000383271 0.000281114 0.000102919 7 1 -0.000076602 -0.000043890 0.000187803 8 1 -0.000116043 -0.000234259 0.000035968 9 6 0.001183196 -0.001210446 -0.000357622 10 6 -0.002541314 0.000328889 0.000158937 11 1 0.000076613 -0.000043886 -0.000187780 12 1 0.000116077 -0.000234221 -0.000035960 13 6 -0.012632712 0.000664148 -0.001699424 14 1 -0.000383344 0.000281083 -0.000102955 15 1 -0.001736230 0.000404424 -0.000359291 16 1 -0.000795920 -0.000190791 0.000047767 ------------------------------------------------------------------- Cartesian Forces: Max 0.012632712 RMS 0.002714377 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 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 = 0.32091 NET REACTION COORDINATE UP TO THIS POINT = 4.17062 # 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 1.352552 -1.209612 0.322426 2 6 0 1.452301 -0.015775 -0.280527 3 1 0 1.762395 -2.115055 -0.117260 4 1 0 0.874771 -1.325664 1.289266 5 6 0 0.762117 1.223849 0.216735 6 1 0 1.932304 0.049510 -1.257434 7 1 0 1.235424 2.131355 -0.176748 8 1 0 0.805276 1.280382 1.311530 9 6 0 -0.762228 1.223780 -0.216734 10 6 0 -1.452299 -0.015907 0.280529 11 1 0 -1.235617 2.131243 0.176750 12 1 0 -0.805392 1.280308 -1.311529 13 6 0 -1.352444 -1.209732 -0.322429 14 1 0 -1.932300 0.049332 1.257439 15 1 0 -1.762202 -2.115215 0.117256 16 1 0 -0.874658 -1.325737 -1.289273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341174 0.000000 3 H 1.086795 2.128330 0.000000 4 H 1.084677 2.124524 1.841013 0.000000 5 C 2.506295 1.503426 3.501483 2.768218 0.000000 6 H 2.101775 1.090418 2.452388 3.081422 2.218464 7 H 3.380082 2.160550 4.279397 3.772301 1.096547 8 H 2.734576 2.152512 3.806115 2.607068 1.097102 9 C 3.268698 2.538643 4.187056 3.383411 1.584779 10 C 3.048586 2.958291 3.859911 2.854517 2.538642 11 H 4.228611 3.470403 5.206301 4.200195 2.194517 12 H 3.677803 2.799996 4.421346 4.046996 2.189946 13 C 2.780799 3.048588 3.250220 2.751634 3.268698 14 H 3.639979 3.718213 4.497237 3.125904 3.118083 15 H 3.250216 3.859911 3.532391 2.991759 4.187055 16 H 2.751640 2.854524 2.991770 3.115985 3.383413 6 7 8 9 10 6 H 0.000000 7 H 2.446957 0.000000 8 H 3.063464 1.767528 0.000000 9 C 3.118088 2.194517 2.189946 0.000000 10 C 3.718218 3.470402 2.799995 1.503426 0.000000 11 H 4.052927 2.496198 2.485344 1.096547 2.160550 12 H 3.002128 2.485344 3.078098 1.097102 2.152512 13 C 3.639986 4.228611 3.677805 2.506294 1.341174 14 H 4.610830 4.052924 3.002121 2.218464 1.090418 15 H 4.497241 5.206300 4.421347 3.501483 2.128330 16 H 3.125916 4.200196 4.047000 2.768215 2.124523 11 12 13 14 15 11 H 0.000000 12 H 1.767528 0.000000 13 C 3.380081 2.734572 0.000000 14 H 2.446960 3.063465 2.101775 0.000000 15 H 4.279397 3.806112 1.086795 2.452389 0.000000 16 H 3.772297 2.607061 1.084677 3.081422 1.841014 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5282589 3.5148766 2.2524456 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3938498150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545699165 A.U. after 11 cycles Convg = 0.5524D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D+01 7.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-02 4.98D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-08 2.93D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-11 7.50D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-15 1.41D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 59.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011075322 0.000682825 0.001304940 2 6 0.002607009 0.000364569 -0.000044979 3 1 0.001487023 0.000378769 0.000281315 4 1 0.000777511 -0.000164096 -0.000015369 5 6 -0.000850916 -0.001245038 0.000502212 6 1 0.000325452 0.000256820 0.000078963 7 1 -0.000068959 -0.000039784 0.000199461 8 1 -0.000115479 -0.000233340 0.000047192 9 6 0.000851095 -0.001244937 -0.000502120 10 6 -0.002607116 0.000364311 0.000044833 11 1 0.000068966 -0.000039780 -0.000199441 12 1 0.000115508 -0.000233307 -0.000047185 13 6 -0.011075370 0.000681743 -0.001304910 14 1 -0.000325517 0.000256795 -0.000078995 15 1 -0.001487068 0.000378639 -0.000281311 16 1 -0.000777462 -0.000164189 0.000015394 ------------------------------------------------------------------- Cartesian Forces: Max 0.011075370 RMS 0.002394868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 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 = 0.32093 NET REACTION COORDINATE UP TO THIS POINT = 4.49155 # 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 1.381556 -1.207710 0.325777 2 6 0 1.459444 -0.014476 -0.280606 3 1 0 1.809538 -2.106244 -0.110668 4 1 0 0.899156 -1.330401 1.289757 5 6 0 0.759958 1.220376 0.218316 6 1 0 1.942454 0.057533 -1.255616 7 1 0 1.233246 2.130325 -0.169942 8 1 0 0.801441 1.272568 1.313480 9 6 0 -0.760068 1.220308 -0.218314 10 6 0 -1.459441 -0.014609 0.280608 11 1 0 -1.233439 2.130214 0.169944 12 1 0 -0.801557 1.272496 -1.313478 13 6 0 -1.381448 -1.207834 -0.325780 14 1 0 -1.942452 0.057354 1.255620 15 1 0 -1.809346 -2.106408 0.110664 16 1 0 -0.899042 -1.330477 -1.289763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340737 0.000000 3 H 1.086746 2.127661 0.000000 4 H 1.084906 2.124058 1.841716 0.000000 5 C 2.508692 1.504348 3.503748 2.770168 0.000000 6 H 2.101488 1.090471 2.451633 3.081194 2.218778 7 H 3.377901 2.159533 4.275997 3.770805 1.096701 8 H 2.732008 2.151874 3.802739 2.604911 1.097192 9 C 3.282965 2.540630 4.204808 3.396089 1.581494 10 C 3.081687 2.972347 3.900546 2.883171 2.540630 11 H 4.243138 3.471931 5.223603 4.216373 2.191751 12 H 3.688436 2.799150 4.436265 4.055161 2.188021 13 C 2.838788 3.081689 3.322018 2.797524 3.282966 14 H 3.676143 3.733369 4.541512 3.162557 3.119558 15 H 3.322015 3.900546 3.625645 3.054248 4.204808 16 H 2.797529 2.883177 3.054257 3.144430 3.396091 6 7 8 9 10 6 H 0.000000 7 H 2.445022 0.000000 8 H 3.062429 1.767128 0.000000 9 C 3.119562 2.191751 2.188021 0.000000 10 C 3.733373 3.471930 2.799149 1.504348 0.000000 11 H 4.051484 2.489991 2.486759 1.096701 2.159534 12 H 3.001512 2.486759 3.077419 1.097192 2.151873 13 C 3.676149 4.243138 3.688438 2.508692 1.340737 14 H 4.625884 4.051481 3.001507 2.218778 1.090471 15 H 4.541515 5.223602 4.436266 3.503748 2.127661 16 H 3.162568 4.216374 4.055165 2.770166 2.124058 11 12 13 14 15 11 H 0.000000 12 H 1.767128 0.000000 13 C 3.377900 2.732006 0.000000 14 H 2.445024 3.062430 2.101488 0.000000 15 H 4.275997 3.802737 1.086746 2.451634 0.000000 16 H 3.770802 2.604905 1.084906 3.081194 1.841716 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5431710 3.4460555 2.2284666 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8508050260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547320806 A.U. after 11 cycles Convg = 0.5721D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+01 7.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-02 5.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-08 2.97D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-15 1.37D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 59.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009661279 0.000683526 0.000979529 2 6 0.002518489 0.000385123 0.000037999 3 1 0.001262530 0.000348085 0.000212440 4 1 0.000740443 -0.000137333 0.000005851 5 6 -0.000657796 -0.001242993 0.000620273 6 1 0.000266234 0.000233208 0.000057523 7 1 -0.000064865 -0.000037029 0.000211326 8 1 -0.000119689 -0.000231942 0.000055183 9 6 0.000657962 -0.001242918 -0.000620195 10 6 -0.002518578 0.000384883 -0.000038101 11 1 0.000064871 -0.000037026 -0.000211308 12 1 0.000119716 -0.000231912 -0.000055179 13 6 -0.009661337 0.000682582 -0.000979522 14 1 -0.000266289 0.000233188 -0.000057550 15 1 -0.001262574 0.000347977 -0.000212441 16 1 -0.000740396 -0.000137418 -0.000005827 ------------------------------------------------------------------- Cartesian Forces: Max 0.009661337 RMS 0.002103563 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 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 = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 4.81249 # 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 1.410372 -1.205587 0.328669 2 6 0 1.467139 -0.012953 -0.280493 3 1 0 1.855229 -2.097024 -0.105322 4 1 0 0.925546 -1.334941 1.290814 5 6 0 0.757983 1.216468 0.220467 6 1 0 1.951750 0.065866 -1.254244 7 1 0 1.230951 2.129314 -0.161759 8 1 0 0.796842 1.263725 1.316036 9 6 0 -0.758093 1.216399 -0.220465 10 6 0 -1.467137 -0.013087 0.280494 11 1 0 -1.231144 2.129203 0.161762 12 1 0 -0.796957 1.263654 -1.316034 13 6 0 -1.410264 -1.205714 -0.328672 14 1 0 -1.951751 0.065686 1.254248 15 1 0 -1.855038 -2.097192 0.105318 16 1 0 -0.925430 -1.335020 -1.290819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340402 0.000000 3 H 1.086695 2.127122 0.000000 4 H 1.085132 2.123671 1.842356 0.000000 5 C 2.510711 1.505105 3.505612 2.771896 0.000000 6 H 2.101261 1.090529 2.451006 3.081019 2.218950 7 H 3.375542 2.158517 4.272569 3.768860 1.096852 8 H 2.729252 2.151304 3.799352 2.601974 1.097275 9 C 3.296939 2.542945 4.221550 3.409977 1.578894 10 C 3.115194 2.987421 3.940782 2.914271 2.542944 11 H 4.257498 3.473493 5.240040 4.233954 2.189328 12 H 3.697905 2.797893 4.449052 4.063910 2.186527 13 C 2.896219 3.115196 3.392309 2.845249 3.296940 14 H 3.711697 3.748389 4.584630 3.200301 3.120202 15 H 3.392307 3.940782 3.716241 3.117383 4.221550 16 H 2.845253 2.914276 3.117389 3.176624 3.409979 6 7 8 9 10 6 H 0.000000 7 H 2.443541 0.000000 8 H 3.061865 1.766797 0.000000 9 C 3.120204 2.189328 2.186527 0.000000 10 C 3.748392 3.473493 2.797892 1.505105 0.000000 11 H 4.048858 2.483260 2.488800 1.096852 2.158517 12 H 2.998984 2.488801 3.077009 1.097275 2.151304 13 C 3.711703 4.257498 3.697906 2.510710 1.340401 14 H 4.640027 4.048856 2.998980 2.218950 1.090529 15 H 4.584634 5.240040 4.449053 3.505612 2.127122 16 H 3.200310 4.233954 4.063913 2.771894 2.123671 11 12 13 14 15 11 H 0.000000 12 H 1.766797 0.000000 13 C 3.375541 2.729250 0.000000 14 H 2.443543 3.061866 2.101262 0.000000 15 H 4.272569 3.799350 1.086695 2.451007 0.000000 16 H 3.768858 2.601969 1.085132 3.081019 1.842356 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5599421 3.3780697 2.2047007 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3151054648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548741725 A.U. after 11 cycles Convg = 0.3860D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D+01 7.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-02 5.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-05 1.53D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-08 2.98D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-11 7.51D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-15 1.26D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008406872 0.000673832 0.000718553 2 6 0.002323231 0.000388173 0.000097428 3 1 0.001063369 0.000314181 0.000152528 4 1 0.000692281 -0.000112655 0.000019453 5 6 -0.000538984 -0.001207828 0.000720208 6 1 0.000207785 0.000210356 0.000039241 7 1 -0.000060837 -0.000035663 0.000222741 8 1 -0.000125342 -0.000229827 0.000060235 9 6 0.000539140 -0.001207772 -0.000720136 10 6 -0.002323324 0.000387958 -0.000097502 11 1 0.000060842 -0.000035659 -0.000222726 12 1 0.000125367 -0.000229800 -0.000060231 13 6 -0.008406914 0.000673003 -0.000718558 14 1 -0.000207835 0.000210341 -0.000039264 15 1 -0.001063411 0.000314093 -0.000152535 16 1 -0.000692239 -0.000112733 -0.000019434 ------------------------------------------------------------------- Cartesian Forces: Max 0.008406914 RMS 0.001842012 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 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 = 0.32095 NET REACTION COORDINATE UP TO THIS POINT = 5.13344 # 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 1.439021 -1.203250 0.331137 2 6 0 1.475116 -0.011226 -0.280203 3 1 0 1.899331 -2.087495 -0.101314 4 1 0 0.953750 -1.339243 1.292394 5 6 0 0.756071 1.212164 0.223258 6 1 0 1.959843 0.074478 -1.253384 7 1 0 1.228582 2.128317 -0.151990 8 1 0 0.791316 1.253749 1.319257 9 6 0 -0.756180 1.212096 -0.223256 10 6 0 -1.475114 -0.011360 0.280203 11 1 0 -1.228774 2.128206 0.151993 12 1 0 -0.791429 1.253679 -1.319255 13 6 0 -1.438913 -1.203379 -0.331140 14 1 0 -1.959846 0.074298 1.253386 15 1 0 -1.899142 -2.087667 0.101310 16 1 0 -0.953632 -1.339325 -1.292399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340135 0.000000 3 H 1.086641 2.126700 0.000000 4 H 1.085356 2.123326 1.842940 0.000000 5 C 2.512426 1.505716 3.507156 2.773411 0.000000 6 H 2.101084 1.090590 2.450521 3.080879 2.218979 7 H 3.372987 2.157513 4.269139 3.766398 1.097003 8 H 2.726307 2.150818 3.796002 2.598214 1.097355 9 C 3.310612 2.545278 4.237205 3.424965 1.576793 10 C 3.148869 3.002983 3.980298 2.947403 2.545278 11 H 4.271747 3.474908 5.255601 4.252897 2.187195 12 H 3.706103 2.795861 4.459486 4.073034 2.185366 13 C 2.953153 3.148871 3.460976 2.894678 3.310613 14 H 3.746327 3.762734 4.626209 3.238620 3.119632 15 H 3.460974 3.980298 3.803874 3.180851 4.237206 16 H 2.894680 2.947406 3.180855 3.212361 3.424966 6 7 8 9 10 6 H 0.000000 7 H 2.442553 0.000000 8 H 3.061800 1.766533 0.000000 9 C 3.119634 2.187195 2.185366 0.000000 10 C 3.762736 3.474907 2.795861 1.505716 0.000000 11 H 4.044770 2.476087 2.491575 1.097003 2.157513 12 H 2.994053 2.491575 3.076822 1.097355 2.150818 13 C 3.746331 4.271748 3.706105 2.512426 1.340135 14 H 4.652726 4.044768 2.994050 2.218979 1.090590 15 H 4.626211 5.255601 4.459487 3.507156 2.126700 16 H 3.238626 4.252897 4.073036 2.773410 2.123326 11 12 13 14 15 11 H 0.000000 12 H 1.766534 0.000000 13 C 3.372986 2.726306 0.000000 14 H 2.442554 3.061801 2.101084 0.000000 15 H 4.269139 3.796001 1.086641 2.450522 0.000000 16 H 3.766396 2.598211 1.085355 3.080879 1.842940 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5783966 3.3115351 2.1813764 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7933465716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549984047 A.U. after 10 cycles Convg = 0.5859D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D+01 7.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-02 5.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-08 2.98D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-11 7.41D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-15 1.21D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007309477 0.000660106 0.000516098 2 6 0.002067217 0.000374706 0.000138668 3 1 0.000892880 0.000279349 0.000101780 4 1 0.000641183 -0.000091554 0.000027740 5 6 -0.000464450 -0.001147899 0.000800799 6 1 0.000151658 0.000188058 0.000024171 7 1 -0.000056470 -0.000035842 0.000232351 8 1 -0.000130498 -0.000226429 0.000062023 9 6 0.000464589 -0.001147854 -0.000800730 10 6 -0.002067318 0.000374517 -0.000138729 11 1 0.000056474 -0.000035838 -0.000232337 12 1 0.000130521 -0.000226405 -0.000062019 13 6 -0.007309492 0.000659382 -0.000516107 14 1 -0.000151706 0.000188048 -0.000024190 15 1 -0.000892917 0.000279278 -0.000101791 16 1 -0.000641150 -0.000091623 -0.000027726 ------------------------------------------------------------------- Cartesian Forces: Max 0.007309492 RMS 0.001610298 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 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 = 0.32095 NET REACTION COORDINATE UP TO THIS POINT = 5.45439 # 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 1.467509 -1.200702 0.333221 2 6 0 1.483118 -0.009321 -0.279751 3 1 0 1.941811 -2.077720 -0.098690 4 1 0 0.983655 -1.343302 1.294487 5 6 0 0.754132 1.207514 0.226733 6 1 0 1.966395 0.083306 -1.253094 7 1 0 1.226194 2.127320 -0.140492 8 1 0 0.784753 1.242580 1.323174 9 6 0 -0.754241 1.207446 -0.226730 10 6 0 -1.483117 -0.009456 0.279752 11 1 0 -1.226386 2.127209 0.140496 12 1 0 -0.784865 1.242511 -1.323172 13 6 0 -1.467402 -1.200834 -0.333224 14 1 0 -1.966400 0.083125 1.253096 15 1 0 -1.941624 -2.077897 0.098686 16 1 0 -0.983535 -1.343387 -1.294491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339914 0.000000 3 H 1.086587 2.126372 0.000000 4 H 1.085579 2.123016 1.843469 0.000000 5 C 2.513911 1.506198 3.508453 2.774786 0.000000 6 H 2.100943 1.090657 2.450161 3.080773 2.218854 7 H 3.370218 2.156534 4.265703 3.763404 1.097151 8 H 2.723196 2.150428 3.792741 2.593679 1.097429 9 C 3.323988 2.547373 4.251754 3.441031 1.575061 10 C 3.182471 3.018541 4.018839 2.982246 2.547373 11 H 4.285932 3.476030 5.270305 4.273222 2.185344 12 H 3.712966 2.792769 4.467444 4.082429 2.184477 13 C 3.009627 3.182472 3.527984 2.945746 3.323989 14 H 3.779698 3.775890 4.665908 3.277077 3.117526 15 H 3.527983 4.018840 3.888448 3.244507 4.251754 16 H 2.945747 2.982248 3.244508 3.251560 3.441032 6 7 8 9 10 6 H 0.000000 7 H 2.442085 0.000000 8 H 3.062247 1.766339 0.000000 9 C 3.117527 2.185344 2.184477 0.000000 10 C 3.775891 3.476030 2.792769 1.506198 0.000000 11 H 4.038996 2.468624 2.495191 1.097151 2.156534 12 H 2.986319 2.495191 3.076824 1.097429 2.150428 13 C 3.779701 4.285932 3.712968 2.513911 1.339914 14 H 4.663462 4.038995 2.986317 2.218854 1.090657 15 H 4.665910 5.270306 4.467445 3.508454 2.126373 16 H 3.277080 4.273222 4.082430 2.774785 2.123015 11 12 13 14 15 11 H 0.000000 12 H 1.766339 0.000000 13 C 3.370218 2.723195 0.000000 14 H 2.442085 3.062248 2.100943 0.000000 15 H 4.265703 3.792740 1.086587 2.450161 0.000000 16 H 3.763403 2.593677 1.085579 3.080772 1.843469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5983509 3.2469184 2.1586772 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2904572813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551069796 A.U. after 11 cycles Convg = 0.3560D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D+01 7.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-02 4.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-08 2.97D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-11 7.28D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-15 1.17D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006349898 0.000643800 0.000361285 2 6 0.001789148 0.000347978 0.000166526 3 1 0.000750209 0.000246784 0.000060886 4 1 0.000592034 -0.000074034 0.000031057 5 6 -0.000416392 -0.001071853 0.000857648 6 1 0.000100135 0.000166164 0.000012716 7 1 -0.000052286 -0.000037546 0.000238614 8 1 -0.000133699 -0.000220875 0.000060247 9 6 0.000416506 -0.001071812 -0.000857581 10 6 -0.001789250 0.000347822 -0.000166577 11 1 0.000052289 -0.000037542 -0.000238602 12 1 0.000133721 -0.000220852 -0.000060243 13 6 -0.006349892 0.000643178 -0.000361297 14 1 -0.000100179 0.000166158 -0.000012732 15 1 -0.000750238 0.000246724 -0.000060898 16 1 -0.000592003 -0.000074093 -0.000031049 ------------------------------------------------------------------- Cartesian Forces: Max 0.006349898 RMS 0.001405748 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 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 = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 5.77533 # 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 1.495821 -1.197946 0.334952 2 6 0 1.490946 -0.007271 -0.279149 3 1 0 1.982735 -2.067723 -0.097444 4 1 0 1.015177 -1.347135 1.297077 5 6 0 0.752104 1.202563 0.230904 6 1 0 1.971173 0.092267 -1.253400 7 1 0 1.223827 2.126300 -0.127219 8 1 0 0.777111 1.230219 1.327771 9 6 0 -0.752213 1.202495 -0.230901 10 6 0 -1.490945 -0.007407 0.279149 11 1 0 -1.224019 2.126188 0.127223 12 1 0 -0.777222 1.230152 -1.327768 13 6 0 -1.495714 -1.198081 -0.334955 14 1 0 -1.971180 0.092086 1.253401 15 1 0 -1.982549 -2.067903 0.097439 16 1 0 -1.015056 -1.347223 -1.297080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339720 0.000000 3 H 1.086537 2.126108 0.000000 4 H 1.085800 2.122753 1.843937 0.000000 5 C 2.515231 1.506565 3.509564 2.776129 0.000000 6 H 2.100826 1.090730 2.449883 3.080704 2.218567 7 H 3.367223 2.155588 4.262236 3.759907 1.097298 8 H 2.719968 2.150148 3.789617 2.588508 1.097501 9 C 3.337059 2.549043 4.265217 3.458179 1.573605 10 C 3.215784 3.033705 4.056252 3.018558 2.549044 11 H 4.300064 3.476754 5.284188 4.294943 2.183781 12 H 3.718470 2.788441 4.472923 4.092055 2.183817 13 C 3.065625 3.215785 3.593368 2.998386 3.337060 14 H 3.811539 3.787465 4.703510 3.315357 3.113670 15 H 3.593368 4.056253 3.970070 3.308322 4.265218 16 H 2.998385 3.018559 3.308322 3.294160 3.458179 6 7 8 9 10 6 H 0.000000 7 H 2.442150 0.000000 8 H 3.063195 1.766213 0.000000 9 C 3.113670 2.183781 2.183817 0.000000 10 C 3.787466 3.476755 2.788441 1.506565 0.000000 11 H 4.031403 2.461035 2.499719 1.097298 2.155588 12 H 2.975565 2.499720 3.076985 1.097501 2.150148 13 C 3.811540 4.300065 3.718471 2.515231 1.339720 14 H 4.671851 4.031403 2.975564 2.218568 1.090730 15 H 4.703511 5.284189 4.472924 3.509564 2.126108 16 H 3.315358 4.294943 4.092055 2.776128 2.122752 11 12 13 14 15 11 H 0.000000 12 H 1.766213 0.000000 13 C 3.367223 2.719967 0.000000 14 H 2.442150 3.063195 2.100826 0.000000 15 H 4.262236 3.789616 1.086537 2.449883 0.000000 16 H 3.759906 2.588507 1.085800 3.080704 1.843937 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6196535 3.1845322 2.1367301 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8098028932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552018678 A.U. after 11 cycles Convg = 0.4629D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D+01 5.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D+01 7.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-02 4.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-05 1.48D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-08 2.97D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-11 7.13D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-15 1.11D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005508465 0.000623399 0.000242552 2 6 0.001516008 0.000311929 0.000184729 3 1 0.000630990 0.000218182 0.000029336 4 1 0.000545515 -0.000059329 0.000029359 5 6 -0.000382192 -0.000985636 0.000886451 6 1 0.000055591 0.000144708 0.000005546 7 1 -0.000048857 -0.000040609 0.000240079 8 1 -0.000133843 -0.000212304 0.000054698 9 6 0.000382280 -0.000985591 -0.000886387 10 6 -0.001516108 0.000311809 -0.000184769 11 1 0.000048860 -0.000040603 -0.000240069 12 1 0.000133864 -0.000212284 -0.000054694 13 6 -0.005508444 0.000622873 -0.000242570 14 1 -0.000055632 0.000144706 -0.000005558 15 1 -0.000631011 0.000218129 -0.000029348 16 1 -0.000545485 -0.000059380 -0.000029358 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508465 RMS 0.001225146 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 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 = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 6.09628 # 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 1.523937 -1.194989 0.336350 2 6 0 1.498460 -0.005111 -0.278400 3 1 0 2.022217 -2.057503 -0.097535 4 1 0 1.048217 -1.350772 1.300115 5 6 0 0.749951 1.197360 0.235736 6 1 0 1.974079 0.101273 -1.254274 7 1 0 1.221498 2.125222 -0.112253 8 1 0 0.768429 1.216751 1.332978 9 6 0 -0.750059 1.197293 -0.235733 10 6 0 -1.498459 -0.005248 0.278400 11 1 0 -1.221690 2.125111 0.112258 12 1 0 -0.768539 1.216684 -1.332975 13 6 0 -1.523829 -1.195126 -0.336353 14 1 0 -1.974089 0.101092 1.254274 15 1 0 -2.022032 -2.057687 0.097529 16 1 0 -1.048094 -1.350862 -1.300117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339543 0.000000 3 H 1.086494 2.125876 0.000000 4 H 1.086011 2.122552 1.844334 0.000000 5 C 2.516448 1.506830 3.510536 2.777560 0.000000 6 H 2.100716 1.090808 2.449628 3.080675 2.218113 7 H 3.364002 2.154676 4.258703 3.755973 1.097442 8 H 2.716716 2.149984 3.786699 2.582931 1.097569 9 C 3.349828 2.550183 4.277652 3.476386 1.572359 10 C 3.248649 3.048204 4.092462 3.056124 2.550183 11 H 4.314133 3.477021 5.297283 4.318013 2.182507 12 H 3.722668 2.782839 4.476040 4.101901 2.183355 13 C 3.121123 3.248649 3.657209 3.052487 3.349829 14 H 3.841692 3.797231 4.738922 3.353259 3.107993 15 H 3.657209 4.092462 4.048950 3.372295 4.277654 16 H 3.052485 3.056123 3.372293 3.340019 3.476385 6 7 8 9 10 6 H 0.000000 7 H 2.442736 0.000000 8 H 3.064597 1.766149 0.000000 9 C 3.107992 2.182507 2.183355 0.000000 10 C 3.797231 3.477021 2.782840 1.506831 0.000000 11 H 4.021973 2.453482 2.505164 1.097442 2.154676 12 H 2.961806 2.505165 3.077268 1.097569 2.149984 13 C 3.841692 4.314134 3.722669 2.516448 1.339543 14 H 4.677697 4.021974 2.961806 2.218113 1.090808 15 H 4.738922 5.297284 4.476041 3.510537 2.125876 16 H 3.353257 4.318012 4.101900 2.777559 2.122552 11 12 13 14 15 11 H 0.000000 12 H 1.766149 0.000000 13 C 3.364002 2.716716 0.000000 14 H 2.442736 3.064597 2.100716 0.000000 15 H 4.258704 3.786699 1.086494 2.449629 0.000000 16 H 3.755972 2.582930 1.086011 3.080674 1.844335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6421747 3.1245321 2.1155906 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3529387861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552847807 A.U. after 11 cycles Convg = 0.7405D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D+01 5.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-02 4.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-08 2.98D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-11 6.95D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-15 1.08D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004775962 0.000598358 0.000152328 2 6 0.001265073 0.000269377 0.000195117 3 1 0.000531301 0.000193952 0.000006080 4 1 0.000500568 -0.000046450 0.000024027 5 6 -0.000353281 -0.000893900 0.000884479 6 1 0.000019397 0.000123875 0.000002836 7 1 -0.000046427 -0.000044565 0.000235665 8 1 -0.000130361 -0.000200377 0.000045561 9 6 0.000353347 -0.000893851 -0.000884418 10 6 -0.001265165 0.000269288 -0.000195145 11 1 0.000046430 -0.000044558 -0.000235656 12 1 0.000130380 -0.000200359 -0.000045557 13 6 -0.004775931 0.000597921 -0.000152350 14 1 -0.000019433 0.000123877 -0.000002843 15 1 -0.000531316 0.000193906 -0.000006092 16 1 -0.000500544 -0.000046496 -0.000024032 ------------------------------------------------------------------- Cartesian Forces: Max 0.004775962 RMS 0.001066844 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 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 = 0.32095 NET REACTION COORDINATE UP TO THIS POINT = 6.41722 # 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 1.551859 -1.191837 0.337451 2 6 0 1.505578 -0.002888 -0.277519 3 1 0 2.060408 -2.047057 -0.098859 4 1 0 1.082643 -1.354211 1.303538 5 6 0 0.747665 1.191955 0.241132 6 1 0 1.975146 0.110210 -1.255660 7 1 0 1.219200 2.124043 -0.095844 8 1 0 0.758854 1.202353 1.338659 9 6 0 -0.747773 1.191888 -0.241129 10 6 0 -1.505579 -0.003025 0.277519 11 1 0 -1.219393 2.123933 0.095850 12 1 0 -0.758963 1.202288 -1.338656 13 6 0 -1.551751 -1.191976 -0.337455 14 1 0 -1.975158 0.110029 1.255660 15 1 0 -2.060224 -2.047244 0.098852 16 1 0 -1.082518 -1.354304 -1.303541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339377 0.000000 3 H 1.086458 2.125648 0.000000 4 H 1.086210 2.122426 1.844662 0.000000 5 C 2.517632 1.507011 3.511422 2.779187 0.000000 6 H 2.100596 1.090892 2.449339 3.080680 2.217491 7 H 3.360575 2.153800 4.255081 3.751689 1.097582 8 H 2.713562 2.149938 3.784067 2.577225 1.097633 9 C 3.362322 2.550766 4.289159 3.495574 1.571277 10 C 3.280974 3.061884 4.127468 3.094723 2.550767 11 H 4.328110 3.476814 5.309629 4.342276 2.181514 12 H 3.725730 2.776077 4.477074 4.111981 2.183063 13 C 3.176145 3.280973 3.719649 3.107927 3.362322 14 H 3.870117 3.805117 4.772162 3.390639 3.100580 15 H 3.719650 4.127468 4.125372 3.436448 4.289160 16 H 3.107925 3.094720 3.436444 3.388921 3.495572 6 7 8 9 10 6 H 0.000000 7 H 2.443798 0.000000 8 H 3.066371 1.766135 0.000000 9 C 3.100579 2.181514 2.183063 0.000000 10 C 3.805115 3.476815 2.776078 1.507011 0.000000 11 H 4.010827 2.446116 2.511442 1.097582 2.153800 12 H 2.945313 2.511442 3.077626 1.097633 2.149938 13 C 3.870115 4.328110 3.725730 2.517632 1.339377 14 H 4.680986 4.010828 2.945315 2.217492 1.090892 15 H 4.772161 5.309629 4.477075 3.511423 2.125649 16 H 3.390635 4.342274 4.111979 2.779185 2.122425 11 12 13 14 15 11 H 0.000000 12 H 1.766135 0.000000 13 C 3.360575 2.713561 0.000000 14 H 2.443798 3.066371 2.100596 0.000000 15 H 4.255081 3.784067 1.086458 2.449339 0.000000 16 H 3.751688 2.577224 1.086210 3.080679 1.844663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6658030 3.0669076 2.0952385 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9194352015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 22972053 trying DSYEV. SCF Done: E(RB3LYP) = -234.553572747 A.U. after 11 cycles Convg = 0.7605D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D+01 7.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-02 4.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-08 2.99D-05. 8 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-11 6.73D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 1.03D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 59.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004148224 0.000571498 0.000089593 2 6 0.001048247 0.000222043 0.000197901 3 1 0.000448761 0.000173884 -0.000009459 4 1 0.000458287 -0.000034066 0.000017387 5 6 -0.000324854 -0.000802353 0.000851691 6 1 -0.000008220 0.000103675 0.000003767 7 1 -0.000044847 -0.000048740 0.000224991 8 1 -0.000123264 -0.000185724 0.000033710 9 6 0.000324904 -0.000802299 -0.000851638 10 6 -0.001048320 0.000221976 -0.000197922 11 1 0.000044850 -0.000048732 -0.000224984 12 1 0.000123280 -0.000185707 -0.000033708 13 6 -0.004148199 0.000571135 -0.000089616 14 1 0.000008192 0.000103679 -0.000003770 15 1 -0.000448771 0.000173842 0.000009450 16 1 -0.000458270 -0.000034111 -0.000017394 ------------------------------------------------------------------- Cartesian Forces: Max 0.004148224 RMS 0.000930141 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 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 = 0.32096 NET REACTION COORDINATE UP TO THIS POINT = 6.73818 # 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 1.579622 -1.188477 0.338348 2 6 0 1.512275 -0.000668 -0.276539 3 1 0 2.097478 -2.036388 -0.101188 4 1 0 1.118366 -1.357342 1.307362 5 6 0 0.745271 1.186393 0.246929 6 1 0 1.974475 0.118898 -1.257513 7 1 0 1.216911 2.122711 -0.078410 8 1 0 0.748643 1.187275 1.344614 9 6 0 -0.745378 1.186326 -0.246925 10 6 0 -1.512275 -0.000805 0.276539 11 1 0 -1.217103 2.122601 0.078416 12 1 0 -0.748751 1.187211 -1.344611 13 6 0 -1.579513 -1.188619 -0.338351 14 1 0 -1.974488 0.118716 1.257512 15 1 0 -2.097294 -2.036579 0.101181 16 1 0 -1.118240 -1.357439 -1.307365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339221 0.000000 3 H 1.086426 2.125410 0.000000 4 H 1.086399 2.122374 1.844934 0.000000 5 C 2.518831 1.507125 3.512260 2.781063 0.000000 6 H 2.100454 1.090979 2.448974 3.080713 2.216717 7 H 3.356965 2.152960 4.251356 3.747112 1.097716 8 H 2.710590 2.149995 3.781760 2.571607 1.097691 9 C 3.374590 2.550849 4.299879 3.515622 1.570327 10 C 3.312735 3.074703 4.161322 3.134177 2.550849 11 H 4.341943 3.476171 5.321269 4.367463 2.180778 12 H 3.727944 2.768406 4.476462 4.122359 2.182911 13 C 3.230798 3.312733 3.780903 3.164711 3.374590 14 H 3.896834 3.811178 4.803276 3.427387 3.091651 15 H 3.780904 4.161321 4.199651 3.500958 4.299880 16 H 3.164708 3.134173 3.500954 3.440815 3.515620 6 7 8 9 10 6 H 0.000000 7 H 2.445293 0.000000 8 H 3.068413 1.766158 0.000000 9 C 3.091649 2.180778 2.182911 0.000000 10 C 3.811177 3.476172 2.768407 1.507125 0.000000 11 H 3.998212 2.439061 2.518383 1.097716 2.152959 12 H 2.926574 2.518382 3.078006 1.097691 2.149995 13 C 3.896831 4.341943 3.727943 2.518830 1.339221 14 H 4.681844 3.998214 2.926577 2.216717 1.090979 15 H 4.803273 5.321269 4.476463 3.512260 2.125411 16 H 3.427381 4.367460 4.122356 2.781061 2.122374 11 12 13 14 15 11 H 0.000000 12 H 1.766158 0.000000 13 C 3.356965 2.710590 0.000000 14 H 2.445292 3.068413 2.100455 0.000000 15 H 4.251356 3.781759 1.086426 2.448975 0.000000 16 H 3.747111 2.571606 1.086399 3.080713 1.844934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6904845 3.0114772 2.0755962 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5071359671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554208058 A.U. after 11 cycles Convg = 0.6101D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D+01 7.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 4.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-08 2.98D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-11 6.51D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-15 1.01D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003616480 0.000548377 0.000057041 2 6 0.000870795 0.000170624 0.000193361 3 1 0.000381189 0.000157092 -0.000017695 4 1 0.000421399 -0.000020518 0.000010884 5 6 -0.000294529 -0.000717272 0.000791639 6 1 -0.000028360 0.000083728 0.000006734 7 1 -0.000043681 -0.000052268 0.000208642 8 1 -0.000113025 -0.000169585 0.000020802 9 6 0.000294572 -0.000717217 -0.000791599 10 6 -0.000870838 0.000170566 -0.000193379 11 1 0.000043685 -0.000052260 -0.000208637 12 1 0.000113040 -0.000169569 -0.000020802 13 6 -0.003616481 0.000548072 -0.000057059 14 1 0.000028341 0.000083733 -0.000006733 15 1 -0.000381199 0.000157057 0.000017690 16 1 -0.000421389 -0.000020563 -0.000010889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003616481 RMS 0.000813475 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32097 NET REACTION COORDINATE UP TO THIS POINT = 7.05915 # 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 1.607278 -1.184866 0.339208 2 6 0 1.518563 0.001462 -0.275511 3 1 0 2.133575 -2.025525 -0.104141 4 1 0 1.155413 -1.359887 1.311746 5 6 0 0.742819 1.180700 0.252918 6 1 0 1.972161 0.127059 -1.259839 7 1 0 1.214594 2.121169 -0.060466 8 1 0 0.738132 1.171781 1.350611 9 6 0 -0.742925 1.180634 -0.252914 10 6 0 -1.518564 0.001324 0.275511 11 1 0 -1.214786 2.121059 0.060473 12 1 0 -0.738238 1.171719 -1.350607 13 6 0 -1.607169 -1.185011 -0.339212 14 1 0 -1.972176 0.126878 1.259838 15 1 0 -2.133391 -2.025719 0.104134 16 1 0 -1.155286 -1.359987 -1.311749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339076 0.000000 3 H 1.086395 2.125155 0.000000 4 H 1.086574 2.122388 1.845159 0.000000 5 C 2.520047 1.507188 3.513057 2.783151 0.000000 6 H 2.100295 1.091067 2.448532 3.080768 2.215824 7 H 3.353179 2.152161 4.247529 3.742221 1.097845 8 H 2.707792 2.150114 3.779726 2.566121 1.097740 9 C 3.386687 2.550546 4.309970 3.536395 1.569490 10 C 3.343948 3.086707 4.194087 3.174402 2.550546 11 H 4.355557 3.475164 5.332239 4.393234 2.180258 12 H 3.729667 2.760160 4.474747 4.133166 2.182865 13 C 3.285258 3.343946 3.841209 3.223057 3.386687 14 H 3.921826 3.815532 4.832232 3.463376 3.081497 15 H 3.841210 4.194086 4.272046 3.566215 4.309970 16 H 3.223055 3.174397 3.566211 3.496005 3.536392 6 7 8 9 10 6 H 0.000000 7 H 2.447218 0.000000 8 H 3.070622 1.766208 0.000000 9 C 3.081495 2.180258 2.182865 0.000000 10 C 3.815530 3.475165 2.760161 1.507189 0.000000 11 H 3.984456 2.432388 2.525762 1.097845 2.152161 12 H 2.906169 2.525761 3.078352 1.097740 2.150114 13 C 3.921822 4.355556 3.729666 2.520047 1.339076 14 H 4.680445 3.984458 2.906172 2.215824 1.091067 15 H 4.832228 5.332239 4.474747 3.513057 2.125155 16 H 3.463369 4.393231 4.133164 2.783150 2.122388 11 12 13 14 15 11 H 0.000000 12 H 1.766208 0.000000 13 C 3.353179 2.707792 0.000000 14 H 2.447218 3.070622 2.100295 0.000000 15 H 4.247529 3.779726 1.086395 2.448533 0.000000 16 H 3.742220 2.566120 1.086574 3.080768 1.845159 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7162703 2.9579423 2.0565686 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1131858253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554766624 A.U. after 10 cycles Convg = 0.9119D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D+01 7.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-02 4.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-08 2.98D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-11 6.28D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-15 1.01D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003165373 0.000532542 0.000054509 2 6 0.000728966 0.000115555 0.000182439 3 1 0.000325912 0.000142017 -0.000019607 4 1 0.000389602 -0.000004511 0.000003512 5 6 -0.000261765 -0.000642021 0.000711076 6 1 -0.000042959 0.000063520 0.000010314 7 1 -0.000042361 -0.000054399 0.000187950 8 1 -0.000100116 -0.000152547 0.000008814 9 6 0.000261814 -0.000641971 -0.000711054 10 6 -0.000728981 0.000115499 -0.000182455 11 1 0.000042366 -0.000054391 -0.000187946 12 1 0.000100130 -0.000152533 -0.000008816 13 6 -0.003165411 0.000532277 -0.000054519 14 1 0.000042951 0.000063526 -0.000010311 15 1 -0.000325923 0.000141989 0.000019606 16 1 -0.000389597 -0.000004553 -0.000003512 ------------------------------------------------------------------- Cartesian Forces: Max 0.003165411 RMS 0.000713808 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32097 NET REACTION COORDINATE UP TO THIS POINT = 7.38012 # 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 1.634885 -1.180937 0.340245 2 6 0 1.524485 0.003408 -0.274497 3 1 0 2.168833 -2.014514 -0.107231 4 1 0 1.193784 -1.361456 1.316881 5 6 0 0.740369 1.174885 0.258884 6 1 0 1.968311 0.134379 -1.262669 7 1 0 1.212217 2.119361 -0.042543 8 1 0 0.727681 1.156122 1.356428 9 6 0 -0.740475 1.174819 -0.258880 10 6 0 -1.524486 0.003270 0.274497 11 1 0 -1.212409 2.119251 0.042550 12 1 0 -0.727785 1.156061 -1.356424 13 6 0 -1.634777 -1.181083 -0.340249 14 1 0 -1.968327 0.134198 1.262667 15 1 0 -2.168651 -2.014710 0.107224 16 1 0 -1.193657 -1.361560 -1.316885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338943 0.000000 3 H 1.086364 2.124893 0.000000 4 H 1.086727 2.122429 1.845346 0.000000 5 C 2.521245 1.507213 3.513804 2.785314 0.000000 6 H 2.100133 1.091154 2.448058 3.080827 2.214863 7 H 3.349200 2.151411 4.243609 3.736906 1.097968 8 H 2.705086 2.150247 3.777850 2.560667 1.097778 9 C 3.398658 2.549998 4.319597 3.557679 1.568751 10 C 3.374655 3.098002 4.225846 3.215281 2.549999 11 H 4.368861 3.473888 5.342588 4.419164 2.179901 12 H 3.731281 2.751708 4.472519 4.144501 2.182900 13 C 3.339725 3.374653 3.900815 3.283196 3.398657 14 H 3.945070 3.818339 4.858979 3.498409 3.070447 15 H 3.900816 4.225845 4.342783 3.632627 4.319597 16 H 3.283193 3.215277 3.632624 3.554800 3.557676 6 7 8 9 10 6 H 0.000000 7 H 2.449599 0.000000 8 H 3.072912 1.766274 0.000000 9 C 3.070444 2.179901 2.182900 0.000000 10 C 3.818337 3.473888 2.751708 1.507213 0.000000 11 H 3.969923 2.426118 2.533346 1.097968 2.151411 12 H 2.884711 2.533346 3.078628 1.097778 2.150247 13 C 3.945066 4.368860 3.731280 2.521245 1.338943 14 H 4.677012 3.969925 2.884714 2.214863 1.091154 15 H 4.858976 5.342587 4.472519 3.513803 2.124893 16 H 3.498402 4.419162 4.144498 2.785313 2.122429 11 12 13 14 15 11 H 0.000000 12 H 1.766274 0.000000 13 C 3.349200 2.705086 0.000000 14 H 2.449599 3.072912 2.100134 0.000000 15 H 4.243609 3.777850 1.086364 2.448058 0.000000 16 H 3.736906 2.560667 1.086727 3.080827 1.845346 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7433241 2.9059718 2.0380622 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7349675880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555258363 A.U. after 10 cycles Convg = 0.3545D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+01 7.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-02 4.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-08 2.96D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-11 6.19D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-15 1.01D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002774947 0.000522936 0.000072616 2 6 0.000614264 0.000057936 0.000166055 3 1 0.000280249 0.000127410 -0.000016763 4 1 0.000356727 0.000012973 -0.000005759 5 6 -0.000226814 -0.000575404 0.000616756 6 1 -0.000052799 0.000043343 0.000014272 7 1 -0.000040422 -0.000054758 0.000164243 8 1 -0.000085006 -0.000134290 -0.000000699 9 6 0.000226872 -0.000575368 -0.000616752 10 6 -0.000614259 0.000057883 -0.000166064 11 1 0.000040427 -0.000054753 -0.000164241 12 1 0.000085021 -0.000134281 0.000000696 13 6 -0.002775013 0.000522699 -0.000072615 14 1 0.000052799 0.000043349 -0.000014271 15 1 -0.000280262 0.000127388 0.000016765 16 1 -0.000356730 0.000012936 0.000005760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775013 RMS 0.000626981 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32097 NET REACTION COORDINATE UP TO THIS POINT = 7.70110 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.662504 -1.176625 0.341636 2 6 0 1.530122 0.005089 -0.273556 3 1 0 2.203483 -2.003381 -0.109952 4 1 0 1.233199 -1.361738 1.322791 5 6 0 0.737981 1.168945 0.264631 6 1 0 1.963208 0.140631 -1.265960 7 1 0 1.209758 2.117238 -0.025132 8 1 0 0.717634 1.140535 1.361882 9 6 0 -0.738086 1.168879 -0.264627 10 6 0 -1.530123 0.004950 0.273556 11 1 0 -1.209950 2.117129 0.025139 12 1 0 -0.717737 1.140475 -1.361878 13 6 0 -1.662396 -1.176774 -0.341639 14 1 0 -1.963224 0.140451 1.265959 15 1 0 -2.203302 -2.003580 0.109945 16 1 0 -1.233073 -1.361846 -1.322794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338818 0.000000 3 H 1.086331 2.124649 0.000000 4 H 1.086846 2.122428 1.845511 0.000000 5 C 2.522374 1.507214 3.514493 2.787346 0.000000 6 H 2.099988 1.091237 2.447626 3.080853 2.213892 7 H 3.345001 2.150702 4.239597 3.731047 1.098087 8 H 2.702390 2.150356 3.776010 2.555133 1.097807 9 C 3.410539 2.549364 4.328971 3.579090 1.568084 10 C 3.404941 3.108767 4.256793 3.256483 2.549364 11 H 4.381777 3.472452 5.352417 4.444703 2.179642 12 H 3.733157 2.743432 4.470423 4.156280 2.182992 13 C 3.394381 3.404939 3.960049 3.344998 3.410538 14 H 3.966732 3.819934 4.883707 3.532268 3.058915 15 H 3.960049 4.256793 4.412269 3.700338 4.328971 16 H 3.344996 3.256479 3.700334 3.616852 3.579088 6 7 8 9 10 6 H 0.000000 7 H 2.452410 0.000000 8 H 3.075193 1.766335 0.000000 9 C 3.058913 2.179642 2.182992 0.000000 10 C 3.819932 3.472452 2.743432 1.507214 0.000000 11 H 3.955048 2.420230 2.540905 1.098087 2.150702 12 H 2.862928 2.540904 3.078824 1.097807 2.150356 13 C 3.966728 4.381776 3.733156 2.522374 1.338818 14 H 4.671988 3.955049 2.862930 2.213892 1.091237 15 H 4.883704 5.352417 4.470422 3.514493 2.124649 16 H 3.532263 4.444702 4.156279 2.787346 2.122429 11 12 13 14 15 11 H 0.000000 12 H 1.766335 0.000000 13 C 3.345001 2.702390 0.000000 14 H 2.452409 3.075192 2.099988 0.000000 15 H 4.239597 3.776010 1.086332 2.447626 0.000000 16 H 3.731048 2.555134 1.086846 3.080853 1.845511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7719109 2.8552397 2.0199607 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3700023790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555689567 A.U. after 10 cycles Convg = 0.8339D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D+01 7.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-02 4.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-08 2.94D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-11 6.15D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-15 1.01D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002423794 0.000515580 0.000095687 2 6 0.000519014 -0.000000011 0.000146439 3 1 0.000241401 0.000113129 -0.000010951 4 1 0.000318757 0.000028220 -0.000013838 5 6 -0.000189636 -0.000513313 0.000513625 6 1 -0.000056767 0.000024662 0.000018764 7 1 -0.000037555 -0.000053224 0.000138457 8 1 -0.000068729 -0.000114902 -0.000007264 9 6 0.000189701 -0.000513298 -0.000513640 10 6 -0.000519000 -0.000000063 -0.000146441 11 1 0.000037561 -0.000053221 -0.000138459 12 1 0.000068743 -0.000114897 0.000007264 13 6 -0.002423870 0.000515367 -0.000095675 14 1 0.000056772 0.000024667 -0.000018764 15 1 -0.000241414 0.000113112 0.000010955 16 1 -0.000318774 0.000028191 0.000013842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002423870 RMS 0.000548607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32096 NET REACTION COORDINATE UP TO THIS POINT = 8.02206 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690189 -1.171888 0.343508 2 6 0 1.535561 0.006436 -0.272738 3 1 0 2.237815 -1.992121 -0.111869 4 1 0 1.273235 -1.360574 1.329390 5 6 0 0.735711 1.162884 0.269974 6 1 0 1.957264 0.145679 -1.269604 7 1 0 1.207219 2.114761 -0.008712 8 1 0 0.708317 1.125281 1.366818 9 6 0 -0.735815 1.162819 -0.269971 10 6 0 -1.535562 0.006297 0.272738 11 1 0 -1.207410 2.114652 0.008718 12 1 0 -0.708418 1.125221 -1.366815 13 6 0 -1.690083 -1.172039 -0.343511 14 1 0 -1.957279 0.145499 1.269604 15 1 0 -2.237636 -1.992323 0.111863 16 1 0 -1.273111 -1.360686 -1.329394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338699 0.000000 3 H 1.086299 2.124446 0.000000 4 H 1.086930 2.122344 1.845669 0.000000 5 C 2.523410 1.507206 3.515136 2.789110 0.000000 6 H 2.099867 1.091313 2.447295 3.080822 2.212962 7 H 3.340565 2.150012 4.235475 3.724624 1.098205 8 H 2.699670 2.150416 3.774133 2.549511 1.097830 9 C 3.422383 2.548799 4.338332 3.600243 1.567460 10 C 3.434908 3.119188 4.287187 3.297603 2.548800 11 H 4.394258 3.470977 5.361875 4.469336 2.179411 12 H 3.735670 2.735713 4.469117 4.168411 2.183118 13 C 3.449382 3.434908 4.019276 3.408137 3.422383 14 H 3.987128 3.820744 4.906802 3.564836 3.047380 15 H 4.019277 4.287186 4.481040 3.769309 4.338332 16 H 3.408136 3.297602 3.769308 3.681441 3.600243 6 7 8 9 10 6 H 0.000000 7 H 2.455545 0.000000 8 H 3.077371 1.766368 0.000000 9 C 3.047379 2.179411 2.183118 0.000000 10 C 3.820743 3.470977 2.735714 1.507206 0.000000 11 H 3.940320 2.414691 2.548195 1.098205 2.150012 12 H 2.841622 2.548195 3.078943 1.097830 2.150416 13 C 3.987126 4.394258 3.735670 2.523409 1.338699 14 H 4.665965 3.940321 2.841624 2.212962 1.091313 15 H 4.906801 5.361875 4.469117 3.515136 2.124446 16 H 3.564833 4.469336 4.168410 2.789111 2.122345 11 12 13 14 15 11 H 0.000000 12 H 1.766368 0.000000 13 C 3.340565 2.699670 0.000000 14 H 2.455544 3.077371 2.099867 0.000000 15 H 4.235475 3.774133 1.086299 2.447294 0.000000 16 H 3.724625 2.549512 1.086931 3.080823 1.845669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8022732 2.8054638 2.0021269 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0154165965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556064350 A.U. after 11 cycles Convg = 0.2306D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D+01 7.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-02 4.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-08 2.92D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-11 6.09D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 1.01D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002101032 0.000506737 0.000114893 2 6 0.000437502 -0.000055794 0.000126408 3 1 0.000207078 0.000099771 -0.000004057 4 1 0.000277577 0.000038643 -0.000016857 5 6 -0.000150958 -0.000452568 0.000407522 6 1 -0.000055406 0.000008457 0.000023084 7 1 -0.000033607 -0.000049827 0.000111708 8 1 -0.000052751 -0.000095280 -0.000010826 9 6 0.000151020 -0.000452571 -0.000407553 10 6 -0.000437470 -0.000055854 -0.000126403 11 1 0.000033613 -0.000049826 -0.000111714 12 1 0.000052763 -0.000095280 0.000010826 13 6 -0.002101116 0.000506549 -0.000114877 14 1 0.000055418 0.000008459 -0.000023087 15 1 -0.000207090 0.000099757 0.000004062 16 1 -0.000277606 0.000038626 0.000016868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101116 RMS 0.000476621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32095 NET REACTION COORDINATE UP TO THIS POINT = 8.34301 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.717980 -1.166691 0.346001 2 6 0 1.540824 0.007364 -0.272082 3 1 0 2.272012 -1.980740 -0.112636 4 1 0 1.313649 -1.357858 1.336726 5 6 0 0.733625 1.156738 0.274738 6 1 0 1.950726 0.149330 -1.273552 7 1 0 1.204641 2.111908 0.006211 8 1 0 0.700042 1.110670 1.371108 9 6 0 -0.733729 1.156672 -0.274735 10 6 0 -1.540825 0.007224 0.272082 11 1 0 -1.204832 2.111799 -0.006206 12 1 0 -0.700142 1.110610 -1.371105 13 6 0 -1.717875 -1.166845 -0.346004 14 1 0 -1.950739 0.149151 1.273553 15 1 0 -2.271834 -1.980945 0.112631 16 1 0 -1.313529 -1.357973 -1.336730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338587 0.000000 3 H 1.086267 2.124292 0.000000 4 H 1.086998 2.122193 1.845831 0.000000 5 C 2.524352 1.507197 3.515745 2.790598 0.000000 6 H 2.099770 1.091383 2.447070 3.080752 2.212105 7 H 3.335893 2.149319 4.231214 3.717717 1.098323 8 H 2.696927 2.150413 3.772188 2.543880 1.097851 9 C 3.434269 2.548432 4.347885 3.620970 1.566859 10 C 3.464584 3.129325 4.317144 3.338403 2.548433 11 H 4.406287 3.469577 5.371093 4.492742 2.179148 12 H 3.739233 2.728907 4.469216 4.181033 2.183258 13 C 3.504849 3.464585 4.078736 3.472493 3.434269 14 H 4.006406 3.821008 4.928446 3.596011 3.036227 15 H 4.078736 4.317145 4.549427 3.839576 4.347886 16 H 3.472494 3.338405 3.839577 3.748257 3.620972 6 7 8 9 10 6 H 0.000000 7 H 2.458891 0.000000 8 H 3.079385 1.766363 0.000000 9 C 3.036226 2.179148 2.183258 0.000000 10 C 3.821009 3.469577 2.728907 1.507197 0.000000 11 H 3.926193 2.409505 2.554955 1.098323 2.149319 12 H 2.821467 2.554955 3.079001 1.097851 2.150412 13 C 4.006407 4.406288 3.739234 2.524352 1.338587 14 H 4.659311 3.926193 2.821468 2.212105 1.091383 15 H 4.928447 5.371094 4.469217 3.515744 2.124291 16 H 3.596014 4.492744 4.181035 2.790599 2.122193 11 12 13 14 15 11 H 0.000000 12 H 1.766363 0.000000 13 C 3.335892 2.696927 0.000000 14 H 2.458891 3.079385 2.099770 0.000000 15 H 4.231213 3.772188 1.086267 2.447069 0.000000 16 H 3.717718 2.543881 1.086998 3.080753 1.845831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8344901 2.7564862 1.9844609 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6684309248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556387000 A.U. after 11 cycles Convg = 0.2484D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D+01 5.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D+00 7.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-02 4.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-08 2.88D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-11 6.04D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 1.01D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001803595 0.000495814 0.000131929 2 6 0.000367050 -0.000108100 0.000109178 3 1 0.000176359 0.000087457 0.000002501 4 1 0.000239545 0.000045348 -0.000016471 5 6 -0.000113636 -0.000393640 0.000306508 6 1 -0.000051970 -0.000005908 0.000026677 7 1 -0.000028496 -0.000044619 0.000085563 8 1 -0.000038152 -0.000076209 -0.000011441 9 6 0.000113689 -0.000393659 -0.000306551 10 6 -0.000366991 -0.000108181 -0.000109163 11 1 0.000028501 -0.000044622 -0.000085571 12 1 0.000038161 -0.000076213 0.000011443 13 6 -0.001803700 0.000495659 -0.000131914 14 1 0.000051990 -0.000005911 -0.000026685 15 1 -0.000176369 0.000087443 -0.000002494 16 1 -0.000239576 0.000045342 0.000016492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803700 RMS 0.000411091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 8.66395 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745859 -1.161004 0.349298 2 6 0 1.545847 0.007762 -0.271611 3 1 0 2.306036 -1.969296 -0.111975 4 1 0 1.354484 -1.353409 1.345049 5 6 0 0.731789 1.150573 0.278772 6 1 0 1.943499 0.151248 -1.277864 7 1 0 1.202111 2.108677 0.019142 8 1 0 0.693090 1.097064 1.374656 9 6 0 -0.731892 1.150507 -0.278769 10 6 0 -1.545847 0.007621 0.271612 11 1 0 -1.202301 2.108568 -0.019138 12 1 0 -0.693188 1.097003 -1.374654 13 6 0 -1.745756 -1.161161 -0.349301 14 1 0 -1.943509 0.151068 1.277866 15 1 0 -2.305860 -1.969504 0.111971 16 1 0 -1.354368 -1.353528 -1.345054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338488 0.000000 3 H 1.086235 2.124178 0.000000 4 H 1.087066 2.122027 1.845992 0.000000 5 C 2.525213 1.507192 3.516322 2.791885 0.000000 6 H 2.099696 1.091448 2.446924 3.080682 2.211336 7 H 3.330988 2.148612 4.226785 3.710429 1.098441 8 H 2.694170 2.150341 3.770176 2.538333 1.097872 9 C 3.446274 2.548335 4.357752 3.641338 1.566274 10 C 3.493858 3.139054 4.346532 3.378844 2.548336 11 H 4.417861 3.468349 5.380151 4.514802 2.178809 12 H 3.744270 2.723312 4.471230 4.194551 2.183402 13 C 3.560817 3.493861 4.138409 3.538258 3.446276 14 H 4.024327 3.820605 4.948357 3.625565 3.025627 15 H 4.138408 4.346535 4.617331 3.911288 4.357754 16 H 3.538262 3.378851 3.911293 3.817660 3.641343 6 7 8 9 10 6 H 0.000000 7 H 2.462399 0.000000 8 H 3.081225 1.766319 0.000000 9 C 3.025628 2.178809 2.183402 0.000000 10 C 3.820607 3.468349 2.723312 1.507192 0.000000 11 H 3.912998 2.404716 2.560920 1.098441 2.148612 12 H 2.802845 2.560920 3.079038 1.097872 2.150341 13 C 4.024332 4.417862 3.744273 2.525213 1.338488 14 H 4.651944 3.912996 2.802843 2.211335 1.091448 15 H 4.948362 5.380152 4.471232 3.516322 2.124177 16 H 3.625575 4.514806 4.194557 2.791886 2.122027 11 12 13 14 15 11 H 0.000000 12 H 1.766319 0.000000 13 C 3.330987 2.694169 0.000000 14 H 2.462400 3.081226 2.099696 0.000000 15 H 4.226784 3.770176 1.086235 2.446924 0.000000 16 H 3.710429 2.538333 1.087066 3.080682 1.845992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8684516 2.7083321 1.9669532 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3275584216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556662848 A.U. after 11 cycles Convg = 0.3614D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D+00 7.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-02 4.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-08 2.85D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-11 5.98D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-15 9.88D-09. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001532241 0.000484781 0.000148881 2 6 0.000306192 -0.000157480 0.000097209 3 1 0.000149200 0.000075778 0.000007979 4 1 0.000207542 0.000051147 -0.000016911 5 6 -0.000080600 -0.000338189 0.000217491 6 1 -0.000049460 -0.000019504 0.000030718 7 1 -0.000022508 -0.000037865 0.000061580 8 1 -0.000025796 -0.000058524 -0.000009671 9 6 0.000080646 -0.000338220 -0.000217538 10 6 -0.000306118 -0.000157585 -0.000097186 11 1 0.000022512 -0.000037871 -0.000061590 12 1 0.000025802 -0.000058530 0.000009672 13 6 -0.001532361 0.000484665 -0.000148870 14 1 0.000049487 -0.000019513 -0.000030732 15 1 -0.000149210 0.000075763 -0.000007972 16 1 -0.000207568 0.000051148 0.000016939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532361 RMS 0.000352904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32091 NET REACTION COORDINATE UP TO THIS POINT = 8.98486 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773736 -1.154803 0.353605 2 6 0 1.550511 0.007516 -0.271308 3 1 0 2.339667 -1.957902 -0.109638 4 1 0 1.395875 -1.346968 1.354693 5 6 0 0.730253 1.144473 0.281978 6 1 0 1.935283 0.151022 -1.282622 7 1 0 1.199733 2.105089 0.029693 8 1 0 0.687646 1.084797 1.377425 9 6 0 -0.730355 1.144406 -0.281976 10 6 0 -1.550509 0.007374 0.271309 11 1 0 -1.199924 2.104979 -0.029691 12 1 0 -0.687742 1.084735 -1.377423 13 6 0 -1.773635 -1.154962 -0.353607 14 1 0 -1.935289 0.150841 1.282626 15 1 0 -2.339493 -1.958113 0.109635 16 1 0 -1.395764 -1.347090 -1.354699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338406 0.000000 3 H 1.086204 2.124094 0.000000 4 H 1.087145 2.121890 1.846144 0.000000 5 C 2.525997 1.507190 3.516861 2.793036 0.000000 6 H 2.099646 1.091513 2.446831 3.080644 2.210660 7 H 3.325852 2.147896 4.222175 3.702809 1.098563 8 H 2.691396 2.150207 3.768096 2.532901 1.097899 9 C 3.458439 2.548526 4.367958 3.661487 1.565701 10 C 3.522504 3.148136 4.375032 3.418939 2.548526 11 H 4.428967 3.467365 5.389072 4.535485 2.178369 12 H 3.751115 2.719130 4.475503 4.209406 2.183550 13 C 3.617180 3.522510 4.198034 3.605683 3.458443 14 H 4.040378 3.819169 4.965928 3.653119 3.015579 15 H 4.198033 4.375036 4.684294 3.984550 4.367961 16 H 3.605691 3.418952 3.984559 3.890251 3.661495 6 7 8 9 10 6 H 0.000000 7 H 2.466087 0.000000 8 H 3.082918 1.766241 0.000000 9 C 3.015582 2.178368 2.183550 0.000000 10 C 3.819173 3.467365 2.719131 1.507189 0.000000 11 H 3.900936 2.400391 2.565865 1.098563 2.147896 12 H 2.785870 2.565865 3.079104 1.097899 2.150207 13 C 4.040389 4.428969 3.751120 2.525997 1.338406 14 H 4.643471 3.900934 2.785865 2.210659 1.091513 15 H 4.965938 5.389074 4.475507 3.516861 2.124093 16 H 3.653137 4.535492 4.209415 2.793037 2.121891 11 12 13 14 15 11 H 0.000000 12 H 1.766241 0.000000 13 C 3.325850 2.691394 0.000000 14 H 2.466088 3.082919 2.099646 0.000000 15 H 4.222173 3.768096 1.086204 2.446830 0.000000 16 H 3.702807 2.532900 1.087145 3.080644 1.846144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9039496 2.6611958 1.9496854 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9933344687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556898187 A.U. after 10 cycles Convg = 0.7604D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D+00 7.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-08 2.80D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-11 5.92D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 9.99D-09. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001289301 0.000476337 0.000164581 2 6 0.000253897 -0.000204358 0.000091741 3 1 0.000125701 0.000064495 0.000012029 4 1 0.000185714 0.000058311 -0.000020211 5 6 -0.000053893 -0.000287736 0.000144672 6 1 -0.000048910 -0.000032693 0.000037092 7 1 -0.000016352 -0.000030444 0.000041038 8 1 -0.000016522 -0.000043777 -0.000006997 9 6 0.000053931 -0.000287770 -0.000144709 10 6 -0.000253834 -0.000204468 -0.000091720 11 1 0.000016354 -0.000030450 -0.000041046 12 1 0.000016525 -0.000043781 0.000006997 13 6 -0.001289407 0.000476251 -0.000164569 14 1 0.000048937 -0.000032706 -0.000037112 15 1 -0.000125711 0.000064480 -0.000012025 16 1 -0.000185730 0.000058308 0.000020237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289407 RMS 0.000303180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32087 NET REACTION COORDINATE UP TO THIS POINT = 9.30573 # OF POINTS ALONG THE PATH = 73 # 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 1.801430 -1.148069 0.359104 2 6 0 1.554601 0.006503 -0.271130 3 1 0 2.372431 -1.946747 -0.105486 4 1 0 1.438188 -1.338156 1.366087 5 6 0 0.729041 1.138542 0.284325 6 1 0 1.925486 0.148159 -1.287953 7 1 0 1.197634 2.101186 0.037637 8 1 0 0.683765 1.074137 1.379429 9 6 0 -0.729142 1.138474 -0.284323 10 6 0 -1.554599 0.006359 0.271132 11 1 0 -1.197825 2.101075 -0.037636 12 1 0 -0.683861 1.074073 -1.379428 13 6 0 -1.801330 -1.148231 -0.359106 14 1 0 -1.925488 0.147978 1.287958 15 1 0 -2.372259 -1.946961 0.105484 16 1 0 -1.438080 -1.338281 -1.366093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338340 0.000000 3 H 1.086174 2.124022 0.000000 4 H 1.087241 2.121824 1.846272 0.000000 5 C 2.526697 1.507181 3.517342 2.794124 0.000000 6 H 2.099617 1.091582 2.446757 3.080668 2.210067 7 H 3.320477 2.147199 4.217392 3.694823 1.098690 8 H 2.688575 2.150011 3.765940 2.527546 1.097931 9 C 3.470745 2.548925 4.378393 3.681694 1.565138 10 C 3.550122 3.156133 4.402048 3.458818 2.548925 11 H 4.439580 3.466642 5.397796 4.554922 2.177829 12 H 3.759930 2.716384 4.482098 4.226085 2.183694 13 C 3.673650 3.550130 4.257022 3.675166 3.470750 14 H 4.053692 3.815992 4.980127 3.678181 3.005831 15 H 4.257021 4.402055 4.749378 4.059467 4.378398 16 H 3.675175 3.458834 4.059478 3.967081 3.681704 6 7 8 9 10 6 H 0.000000 7 H 2.470076 0.000000 8 H 3.084515 1.766154 0.000000 9 C 3.005835 2.177829 2.183694 0.000000 10 C 3.815998 3.466642 2.716385 1.507181 0.000000 11 H 3.890019 2.396642 2.569642 1.098690 2.147198 12 H 2.770266 2.569642 3.079236 1.097931 2.150010 13 C 4.053707 4.439584 3.759937 2.526697 1.338340 14 H 4.633068 3.890015 2.770260 2.210067 1.091582 15 H 4.980140 5.397799 4.482104 3.517342 2.124021 16 H 3.678204 4.554930 4.226095 2.794125 2.121824 11 12 13 14 15 11 H 0.000000 12 H 1.766153 0.000000 13 C 3.320475 2.688574 0.000000 14 H 2.470078 3.084516 2.099617 0.000000 15 H 4.217390 3.765939 1.086174 2.446757 0.000000 16 H 3.694819 2.527543 1.087241 3.080669 1.846272 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9406462 2.6154924 1.9328664 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6693611977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557101030 A.U. after 10 cycles Convg = 0.6770D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D+01 5.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D+00 7.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-02 4.06D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-08 2.76D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-11 5.85D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 1.01D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001086932 0.000475653 0.000180824 2 6 0.000209598 -0.000250332 0.000089141 3 1 0.000106833 0.000053529 0.000014395 4 1 0.000175377 0.000068813 -0.000031269 5 6 -0.000034395 -0.000245007 0.000089008 6 1 -0.000052192 -0.000046458 0.000048427 7 1 -0.000010779 -0.000023455 0.000024758 8 1 -0.000010149 -0.000032625 -0.000004699 9 6 0.000034419 -0.000245032 -0.000089029 10 6 -0.000209559 -0.000250420 -0.000089134 11 1 0.000010779 -0.000023459 -0.000024763 12 1 0.000010150 -0.000032627 0.000004699 13 6 -0.001086997 0.000475568 -0.000180807 14 1 0.000052208 -0.000046465 -0.000048443 15 1 -0.000106840 0.000053517 -0.000014393 16 1 -0.000175386 0.000068802 0.000031285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086997 RMS 0.000264949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32083 NET REACTION COORDINATE UP TO THIS POINT = 9.62656 # OF POINTS ALONG THE PATH = 74 # 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 1.828711 -1.140802 0.365802 2 6 0 1.557862 0.004628 -0.271094 3 1 0 2.403756 -1.936039 -0.099632 4 1 0 1.481792 -1.326616 1.379434 5 6 0 0.728155 1.132878 0.285816 6 1 0 1.913407 0.142233 -1.294017 7 1 0 1.195932 2.097028 0.042894 8 1 0 0.681436 1.065230 1.380702 9 6 0 -0.728256 1.132810 -0.285815 10 6 0 -1.557858 0.004484 0.271096 11 1 0 -1.196123 2.096917 -0.042895 12 1 0 -0.681531 1.065165 -1.380701 13 6 0 -1.828612 -1.140967 -0.365805 14 1 0 -1.913408 0.142052 1.294022 15 1 0 -2.403585 -1.936256 0.099629 16 1 0 -1.481684 -1.326745 -1.379440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338285 0.000000 3 H 1.086143 2.123941 0.000000 4 H 1.087350 2.121849 1.846362 0.000000 5 C 2.527300 1.507153 3.517735 2.795189 0.000000 6 H 2.099608 1.091658 2.446674 3.080771 2.209541 7 H 3.314849 2.146560 4.212455 3.686379 1.098823 8 H 2.685673 2.149751 3.763694 2.522201 1.097968 9 C 3.483101 2.549381 4.388849 3.702180 1.564575 10 C 3.576241 3.162544 4.426902 3.498530 2.549382 11 H 4.449660 3.466147 5.406208 4.573272 2.177215 12 H 3.770660 2.714930 4.490808 4.244871 2.183821 13 C 3.729780 3.576250 4.314618 3.746878 3.483107 14 H 4.063343 3.810274 4.989854 3.700224 2.996009 15 H 4.314617 4.426909 4.811469 4.135905 4.388854 16 H 3.746887 3.498546 4.135916 4.048898 3.702190 6 7 8 9 10 6 H 0.000000 7 H 2.474535 0.000000 8 H 3.086065 1.766081 0.000000 9 C 2.996013 2.177215 2.183821 0.000000 10 C 3.810280 3.466147 2.714930 1.507153 0.000000 11 H 3.880112 2.393593 2.572204 1.098823 2.146559 12 H 2.755543 2.572203 3.079452 1.097968 2.149751 13 C 4.063359 4.449664 3.770667 2.527300 1.338285 14 H 4.619790 3.880109 2.755537 2.209541 1.091658 15 H 4.989868 5.406211 4.490815 3.517735 2.123941 16 H 3.700248 4.573280 4.244881 2.795189 2.121849 11 12 13 14 15 11 H 0.000000 12 H 1.766081 0.000000 13 C 3.314846 2.685671 0.000000 14 H 2.474538 3.086066 2.099608 0.000000 15 H 4.212453 3.763692 1.086143 2.446674 0.000000 16 H 3.686375 2.522198 1.087350 3.080771 1.846362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9781913 2.5717457 1.9167688 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3615229743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557280150 A.U. after 10 cycles Convg = 0.6834D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D+01 4.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.36D+00 7.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 3.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-08 2.70D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-11 5.77D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 1.03D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000928910 0.000482880 0.000196774 2 6 0.000175630 -0.000294332 0.000083401 3 1 0.000093153 0.000043132 0.000015541 4 1 0.000169506 0.000081567 -0.000054622 5 6 -0.000020495 -0.000210518 0.000046894 6 1 -0.000059580 -0.000061108 0.000066879 7 1 -0.000006360 -0.000017852 0.000012516 8 1 -0.000005195 -0.000023670 -0.000003106 9 6 0.000020500 -0.000210533 -0.000046900 10 6 -0.000175602 -0.000294380 -0.000083402 11 1 0.000006359 -0.000017853 -0.000012518 12 1 0.000005195 -0.000023672 0.000003106 13 6 -0.000928939 0.000482777 -0.000196758 14 1 0.000059585 -0.000061106 -0.000066884 15 1 -0.000093156 0.000043120 -0.000015541 16 1 -0.000169509 0.000081549 0.000054621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928939 RMS 0.000238759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32081 NET REACTION COORDINATE UP TO THIS POINT = 9.94737 # OF POINTS ALONG THE PATH = 75 # 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 1.855443 -1.133036 0.373433 2 6 0 1.560236 0.001900 -0.271267 3 1 0 2.433457 -1.925848 -0.092398 4 1 0 1.526514 -1.312366 1.394321 5 6 0 0.727588 1.127514 0.286468 6 1 0 1.898946 0.133240 -1.300787 7 1 0 1.194661 2.092660 0.045527 8 1 0 0.680622 1.058064 1.381272 9 6 0 -0.727689 1.127445 -0.286467 10 6 0 -1.560233 0.001755 0.271269 11 1 0 -1.194853 2.092548 -0.045527 12 1 0 -0.680717 1.057999 -1.381272 13 6 0 -1.855345 -1.133204 -0.373436 14 1 0 -1.898948 0.133060 1.300792 15 1 0 -2.433285 -1.926069 0.092396 16 1 0 -1.526406 -1.312501 -1.394326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338232 0.000000 3 H 1.086117 2.123846 0.000000 4 H 1.087458 2.121937 1.846412 0.000000 5 C 2.527787 1.507109 3.518031 2.796183 0.000000 6 H 2.099610 1.091736 2.446579 3.080924 2.209081 7 H 3.308968 2.145992 4.207380 3.677442 1.098962 8 H 2.682697 2.149439 3.761365 2.516872 1.098010 9 C 3.495400 2.549840 4.399217 3.722790 1.563997 10 C 3.600699 3.167281 4.449434 3.537820 2.549841 11 H 4.459174 3.465874 5.414272 4.590474 2.176532 12 H 3.783085 2.714649 4.501401 4.265491 2.183921 13 C 3.785203 3.600707 4.370479 3.820214 3.495406 14 H 4.069207 3.801910 4.994978 3.719112 2.986048 15 H 4.370478 4.449441 4.870250 4.213271 4.399222 16 H 3.820221 3.537834 4.213280 4.134837 3.722799 6 7 8 9 10 6 H 0.000000 7 H 2.479497 0.000000 8 H 3.087565 1.766024 0.000000 9 C 2.986052 2.176532 2.183921 0.000000 10 C 3.801916 3.465874 2.714650 1.507108 0.000000 11 H 3.871197 2.391249 2.573582 1.098962 2.145991 12 H 2.741590 2.573581 3.079755 1.098010 2.149439 13 C 4.069221 4.459178 3.783091 2.527787 1.338232 14 H 4.603500 3.871194 2.741585 2.209081 1.091736 15 H 4.994992 5.414276 4.501408 3.518031 2.123846 16 H 3.719134 4.590480 4.265501 2.796182 2.121937 11 12 13 14 15 11 H 0.000000 12 H 1.766024 0.000000 13 C 3.308965 2.682695 0.000000 14 H 2.479500 3.087566 2.099610 0.000000 15 H 4.207377 3.761363 1.086117 2.446579 0.000000 16 H 3.677437 2.516869 1.087458 3.080924 1.846412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0165223 2.5301730 1.9014879 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0728116500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557441309 A.U. after 10 cycles Convg = 0.6149D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D+01 4.94D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D+00 7.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 3.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-08 2.64D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-11 5.68D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-15 1.03D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797449 0.000488387 0.000202701 2 6 0.000151213 -0.000331483 0.000075639 3 1 0.000082279 0.000033993 0.000016233 4 1 0.000161766 0.000092406 -0.000083962 5 6 -0.000009228 -0.000179953 0.000014203 6 1 -0.000066675 -0.000073841 0.000090038 7 1 -0.000003368 -0.000013906 0.000003463 8 1 -0.000000827 -0.000015520 -0.000002410 9 6 0.000009223 -0.000179962 -0.000014199 10 6 -0.000151188 -0.000331498 -0.000075642 11 1 0.000003366 -0.000013907 -0.000003462 12 1 0.000000826 -0.000015522 0.000002411 13 6 -0.000797463 0.000488271 -0.000202694 14 1 0.000066672 -0.000073831 -0.000090032 15 1 -0.000082279 0.000033983 -0.000016234 16 1 -0.000161765 0.000092384 0.000083947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797463 RMS 0.000219378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32084 NET REACTION COORDINATE UP TO THIS POINT = 10.26821 # OF POINTS ALONG THE PATH = 76 # 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 1.881595 -1.124828 0.381689 2 6 0 1.561810 -0.001624 -0.271668 3 1 0 2.461658 -1.916139 -0.084098 4 1 0 1.571951 -1.295679 1.410140 5 6 0 0.727332 1.122448 0.286307 6 1 0 1.882444 0.121429 -1.308055 7 1 0 1.193809 2.088112 0.045626 8 1 0 0.681274 1.052610 1.381174 9 6 0 -0.727434 1.122379 -0.286306 10 6 0 -1.561807 -0.001770 0.271670 11 1 0 -1.194002 2.088000 -0.045626 12 1 0 -0.681369 1.052545 -1.381173 13 6 0 -1.881496 -1.124999 -0.381691 14 1 0 -1.882446 0.121250 1.308058 15 1 0 -2.461486 -1.916364 0.084095 16 1 0 -1.571841 -1.295819 -1.410144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338179 0.000000 3 H 1.086096 2.123741 0.000000 4 H 1.087558 2.122065 1.846428 0.000000 5 C 2.528175 1.507060 3.518252 2.797092 0.000000 6 H 2.099616 1.091808 2.446475 3.081101 2.208691 7 H 3.302873 2.145484 4.202178 3.668097 1.099107 8 H 2.679734 2.149102 3.759024 2.511694 1.098058 9 C 3.507590 2.550340 4.409511 3.743275 1.563403 10 C 3.623586 3.170521 4.469860 3.576416 2.550341 11 H 4.468127 3.465851 5.422035 4.606412 2.175775 12 H 3.797027 2.715534 4.513769 4.287544 2.183991 13 C 3.839739 3.623594 4.424641 3.894365 3.507595 14 H 4.071716 3.791245 4.996027 3.735099 2.976124 15 H 4.424640 4.469867 4.926016 4.290950 4.409516 16 H 3.894371 3.576428 4.290957 4.223438 3.743282 6 7 8 9 10 6 H 0.000000 7 H 2.484857 0.000000 8 H 3.088990 1.765968 0.000000 9 C 2.976127 2.175774 2.183991 0.000000 10 C 3.791250 3.465852 2.715535 1.507060 0.000000 11 H 3.863373 2.389554 2.573801 1.099107 2.145483 12 H 2.728637 2.573800 3.080155 1.098058 2.149102 13 C 4.071729 4.468130 3.797034 2.528175 1.338179 14 H 4.584588 3.863370 2.728633 2.208691 1.091808 15 H 4.996039 5.422038 4.513775 3.518252 2.123741 16 H 3.735117 4.606417 4.287552 2.797091 2.122065 11 12 13 14 15 11 H 0.000000 12 H 1.765968 0.000000 13 C 3.302870 2.679733 0.000000 14 H 2.484859 3.088990 2.099616 0.000000 15 H 4.202175 3.759023 1.086096 2.446475 0.000000 16 H 3.668092 2.511691 1.087558 3.081101 1.846428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0556831 2.4907049 1.8869480 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8021203537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557586833 A.U. after 10 cycles Convg = 0.5501D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D+01 4.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D+00 7.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 3.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-08 2.58D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-11 5.58D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-15 1.04D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 60.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000683827 0.000487180 0.000196904 2 6 0.000129978 -0.000360791 0.000069691 3 1 0.000072104 0.000026409 0.000016712 4 1 0.000152935 0.000100088 -0.000112161 5 6 0.000000263 -0.000150233 -0.000010586 6 1 -0.000070571 -0.000082924 0.000114298 7 1 -0.000001708 -0.000011493 -0.000003176 8 1 0.000002784 -0.000008165 -0.000003097 9 6 -0.000000273 -0.000150239 0.000010595 10 6 -0.000129954 -0.000360784 -0.000069692 11 1 0.000001706 -0.000011494 0.000003177 12 1 -0.000002786 -0.000008166 0.000003098 13 6 -0.000683834 0.000487060 -0.000196904 14 1 0.000070567 -0.000082910 -0.000114283 15 1 -0.000072103 0.000026399 -0.000016714 16 1 -0.000152936 0.000100064 0.000112137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683834 RMS 0.000203673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32087 NET REACTION COORDINATE UP TO THIS POINT = 10.58907 # OF POINTS ALONG THE PATH = 77 # 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 1.907125 -1.116240 0.390370 2 6 0 1.562575 -0.005928 -0.272264 3 1 0 2.488367 -1.906922 -0.074980 4 1 0 1.617903 -1.276760 1.426505 5 6 0 0.727374 1.117722 0.285368 6 1 0 1.864047 0.106940 -1.315611 7 1 0 1.193391 2.083414 0.043230 8 1 0 0.683334 1.048944 1.380439 9 6 0 -0.727476 1.117653 -0.285367 10 6 0 -1.562572 -0.006074 0.272266 11 1 0 -1.193585 2.083302 -0.043229 12 1 0 -0.683430 1.048879 -1.380438 13 6 0 -1.907026 -1.116415 -0.390372 14 1 0 -1.864050 0.106762 1.315614 15 1 0 -2.488195 -1.907151 0.074977 16 1 0 -1.617792 -1.276905 -1.426509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338130 0.000000 3 H 1.086080 2.123627 0.000000 4 H 1.087655 2.122239 1.846421 0.000000 5 C 2.528522 1.507018 3.518440 2.797996 0.000000 6 H 2.099618 1.091878 2.446341 3.081302 2.208357 7 H 3.296621 2.145037 4.196870 3.658475 1.099257 8 H 2.676924 2.148778 3.756798 2.506879 1.098112 9 C 3.519662 2.550870 4.419724 3.763579 1.562794 10 C 3.644889 3.172232 4.488196 3.614185 2.550870 11 H 4.476547 3.466086 5.429518 4.621104 2.174948 12 H 3.812410 2.717573 4.527833 4.310877 2.184036 13 C 3.893238 3.644895 4.477036 3.968863 3.519666 14 H 4.071065 3.778334 4.993216 3.748390 2.966297 15 H 4.477036 4.488202 4.978820 4.368531 4.419728 16 H 3.968867 3.614194 4.368535 4.313864 3.763584 6 7 8 9 10 6 H 0.000000 7 H 2.490518 0.000000 8 H 3.090330 1.765904 0.000000 9 C 2.966299 2.174948 2.184036 0.000000 10 C 3.778338 3.466086 2.717574 1.507018 0.000000 11 H 3.856692 2.388541 2.572849 1.099257 2.145037 12 H 2.716816 2.572848 3.080663 1.098112 2.148778 13 C 4.071075 4.476550 3.812416 2.528522 1.338130 14 H 4.563118 3.856690 2.716813 2.208357 1.091878 15 H 4.993226 5.429520 4.527839 3.518440 2.123627 16 H 3.748404 4.621107 4.310883 2.797996 2.122238 11 12 13 14 15 11 H 0.000000 12 H 1.765904 0.000000 13 C 3.296618 2.676922 0.000000 14 H 2.490519 3.090330 2.099618 0.000000 15 H 4.196868 3.756796 1.086080 2.446341 0.000000 16 H 3.658471 2.506876 1.087655 3.081301 1.846421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0954998 2.4533596 1.8731153 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5485004670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557719472 A.U. after 10 cycles Convg = 0.7338D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D+01 4.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D+00 7.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 3.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-08 2.51D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-12 5.46D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-15 1.02D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000596154 0.000486061 0.000189539 2 6 0.000112093 -0.000385531 0.000065049 3 1 0.000063441 0.000020527 0.000017677 4 1 0.000145020 0.000107018 -0.000141418 5 6 0.000007852 -0.000124461 -0.000029840 6 1 -0.000073646 -0.000090255 0.000139554 7 1 -0.000001203 -0.000010877 -0.000008113 8 1 0.000005674 -0.000002419 -0.000005799 9 6 -0.000007864 -0.000124465 0.000029851 10 6 -0.000112063 -0.000385514 -0.000065047 11 1 0.000001201 -0.000010877 0.000008114 12 1 -0.000005677 -0.000002419 0.000005800 13 6 -0.000596164 0.000485943 -0.000189546 14 1 0.000073643 -0.000090240 -0.000139535 15 1 -0.000063438 0.000020518 -0.000017679 16 1 -0.000145023 0.000106991 0.000141392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596164 RMS 0.000193641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32088 NET REACTION COORDINATE UP TO THIS POINT = 10.90995 # OF POINTS ALONG THE PATH = 78 # 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 1.932010 -1.107314 0.399289 2 6 0 1.562530 -0.010978 -0.273028 3 1 0 2.513601 -1.898199 -0.065250 4 1 0 1.664153 -1.255772 1.443034 5 6 0 0.727688 1.113348 0.283700 6 1 0 1.843884 0.089938 -1.323265 7 1 0 1.193399 2.078581 0.038461 8 1 0 0.686705 1.047031 1.379099 9 6 0 -0.727790 1.113280 -0.283698 10 6 0 -1.562527 -0.011125 0.273028 11 1 0 -1.193593 2.078468 -0.038460 12 1 0 -0.686801 1.046966 -1.379097 13 6 0 -1.931910 -1.107492 -0.399291 14 1 0 -1.843888 0.089761 1.323267 15 1 0 -2.513428 -1.898432 0.065247 16 1 0 -1.664042 -1.255922 -1.443038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338087 0.000000 3 H 1.086068 2.123514 0.000000 4 H 1.087746 2.122430 1.846401 0.000000 5 C 2.528853 1.506989 3.518618 2.798885 0.000000 6 H 2.099611 1.091944 2.446183 3.081501 2.208076 7 H 3.290238 2.144654 4.191476 3.648609 1.099410 8 H 2.674325 2.148482 3.754741 2.502478 1.098170 9 C 3.531579 2.551399 4.429825 3.783570 1.562164 10 C 3.664609 3.172405 4.504476 3.650962 2.551399 11 H 4.484443 3.466557 5.436717 4.634512 2.174066 12 H 3.829067 2.720684 4.543431 4.335206 2.184051 13 C 3.945581 3.664614 4.527623 4.043244 3.531582 14 H 4.067448 3.763241 4.986750 3.759143 2.956591 15 H 4.527623 4.504480 5.028723 4.445615 4.429828 16 H 4.043246 3.650968 4.445618 4.405257 3.783574 6 7 8 9 10 6 H 0.000000 7 H 2.496424 0.000000 8 H 3.091579 1.765827 0.000000 9 C 2.956593 2.174066 2.184051 0.000000 10 C 3.763244 3.466558 2.720686 1.506989 0.000000 11 H 3.851136 2.388232 2.570770 1.099410 2.144653 12 H 2.706176 2.570769 3.081260 1.098170 2.148481 13 C 4.067455 4.484445 3.829071 2.528852 1.338087 14 H 4.539140 3.851135 2.706175 2.208076 1.091944 15 H 4.986757 5.436719 4.543436 3.518618 2.123514 16 H 3.759153 4.634514 4.335211 2.798884 2.122429 11 12 13 14 15 11 H 0.000000 12 H 1.765826 0.000000 13 C 3.290236 2.674324 0.000000 14 H 2.496425 3.091579 2.099611 0.000000 15 H 4.191474 3.754739 1.086068 2.446183 0.000000 16 H 3.648605 2.502475 1.087746 3.081501 1.846401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1359301 2.4181316 1.8599746 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3119790983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557843197 A.U. after 10 cycles Convg = 0.9714D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D+01 4.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D+00 7.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 3.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-08 2.42D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-12 5.32D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-15 1.02D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530975 0.000487664 0.000183216 2 6 0.000103420 -0.000405025 0.000061561 3 1 0.000057069 0.000016565 0.000019556 4 1 0.000137704 0.000113771 -0.000170907 5 6 0.000013829 -0.000105497 -0.000045658 6 1 -0.000076790 -0.000096439 0.000164662 7 1 -0.000001720 -0.000012169 -0.000011777 8 1 0.000008086 0.000001192 -0.000010467 9 6 -0.000013844 -0.000105502 0.000045665 10 6 -0.000103380 -0.000405010 -0.000061555 11 1 0.000001719 -0.000012169 0.000011778 12 1 -0.000008089 0.000001192 0.000010468 13 6 -0.000530998 0.000487552 -0.000183225 14 1 0.000076791 -0.000096425 -0.000164643 15 1 -0.000057066 0.000016556 -0.000019558 16 1 -0.000137706 0.000113743 0.000170886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530998 RMS 0.000188525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32090 NET REACTION COORDINATE UP TO THIS POINT = 11.23085 # OF POINTS ALONG THE PATH = 79 # 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 1.956296 -1.098069 0.408262 2 6 0 1.561834 -0.016676 -0.273914 3 1 0 2.537589 -1.889887 -0.055032 4 1 0 1.710368 -1.232910 1.459304 5 6 0 0.728234 1.109251 0.281394 6 1 0 1.822362 0.070763 -1.330770 7 1 0 1.193744 2.073602 0.031652 8 1 0 0.691200 1.046596 1.377208 9 6 0 -0.728337 1.109183 -0.281392 10 6 0 -1.561831 -0.016824 0.273914 11 1 0 -1.193939 2.073489 -0.031650 12 1 0 -0.691297 1.046530 -1.377206 13 6 0 -1.956195 -1.098251 -0.408264 14 1 0 -1.822365 0.070588 1.330772 15 1 0 -2.537415 -1.890124 0.055028 16 1 0 -1.710257 -1.233066 -1.459307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338049 0.000000 3 H 1.086057 2.123424 0.000000 4 H 1.087819 2.122577 1.846382 0.000000 5 C 2.529130 1.506973 3.518776 2.799604 0.000000 6 H 2.099605 1.092001 2.446060 3.081659 2.207860 7 H 3.283720 2.144323 4.186010 3.638422 1.099565 8 H 2.671874 2.148198 3.752785 2.498318 1.098229 9 C 3.543280 2.551959 4.439812 3.802986 1.561514 10 C 3.682982 3.171340 4.519051 3.686639 2.551960 11 H 4.491801 3.467242 5.443638 4.646528 2.173131 12 H 3.846681 2.724750 4.560307 4.360004 2.184022 13 C 3.996786 3.682985 4.576632 4.116993 3.543283 14 H 4.061411 3.746389 4.977260 3.767736 2.947129 15 H 4.576632 4.519054 5.076197 4.521901 4.439815 16 H 4.116995 3.686643 4.521902 4.496551 3.802989 6 7 8 9 10 6 H 0.000000 7 H 2.502542 0.000000 8 H 3.092721 1.765733 0.000000 9 C 2.947129 2.173130 2.184023 0.000000 10 C 3.746391 3.467242 2.724751 1.506973 0.000000 11 H 3.846647 2.388522 2.567711 1.099565 2.144323 12 H 2.696805 2.567710 3.081898 1.098229 2.148197 13 C 4.061416 4.491803 3.846684 2.529129 1.338049 14 H 4.513074 3.846646 2.696804 2.207860 1.092001 15 H 4.977265 5.443640 4.560311 3.518776 2.123424 16 H 3.767743 4.646529 4.360008 2.799603 2.122576 11 12 13 14 15 11 H 0.000000 12 H 1.765733 0.000000 13 C 3.283718 2.671873 0.000000 14 H 2.502543 3.092721 2.099605 0.000000 15 H 4.186008 3.752784 1.086057 2.446061 0.000000 16 H 3.638419 2.498315 1.087819 3.081659 1.846382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1773226 2.3847850 1.8474272 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0914388155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557960409 A.U. after 11 cycles Convg = 0.3762D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D+01 4.79D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D+00 7.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 3.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-08 2.33D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-12 5.17D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-15 1.02D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000473045 0.000486944 0.000173208 2 6 0.000102926 -0.000417087 0.000060289 3 1 0.000051863 0.000014142 0.000021519 4 1 0.000130151 0.000118073 -0.000194929 5 6 0.000018208 -0.000091199 -0.000057085 6 1 -0.000077547 -0.000099548 0.000186806 7 1 -0.000002965 -0.000014511 -0.000014059 8 1 0.000009994 0.000003252 -0.000015771 9 6 -0.000018222 -0.000091207 0.000057084 10 6 -0.000102878 -0.000417078 -0.000060282 11 1 0.000002964 -0.000014512 0.000014059 12 1 -0.000009997 0.000003250 0.000015772 13 6 -0.000473078 0.000486837 -0.000173213 14 1 0.000077551 -0.000099535 -0.000186789 15 1 -0.000051861 0.000014133 -0.000021520 16 1 -0.000130156 0.000118045 0.000194911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486944 RMS 0.000184250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32092 NET REACTION COORDINATE UP TO THIS POINT = 11.55178 # OF POINTS ALONG THE PATH = 80 # 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 1.980036 -1.088518 0.417204 2 6 0 1.560665 -0.022918 -0.274826 3 1 0 2.560572 -1.881885 -0.044361 4 1 0 1.756343 -1.208346 1.475066 5 6 0 0.728960 1.105344 0.278575 6 1 0 1.799894 0.049761 -1.337865 7 1 0 1.194324 2.068464 0.023200 8 1 0 0.696581 1.047331 1.374851 9 6 0 -0.729063 1.105275 -0.278574 10 6 0 -1.560661 -0.023067 0.274827 11 1 0 -1.194520 2.068350 -0.023198 12 1 0 -0.696678 1.047265 -1.374849 13 6 0 -1.979935 -1.088704 -0.417205 14 1 0 -1.799896 0.049588 1.337866 15 1 0 -2.560396 -1.882126 0.044358 16 1 0 -1.756232 -1.208508 -1.475068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338014 0.000000 3 H 1.086045 2.123367 0.000000 4 H 1.087874 2.122652 1.846373 0.000000 5 C 2.529317 1.506971 3.518896 2.800048 0.000000 6 H 2.099619 1.092046 2.446026 3.081771 2.207722 7 H 3.277060 2.144039 4.180485 3.627846 1.099718 8 H 2.669494 2.147908 3.750857 2.494237 1.098287 9 C 3.554723 2.552585 4.449683 3.821693 1.560848 10 C 3.700270 3.169352 4.532289 3.721287 2.552585 11 H 4.498620 3.468106 5.450277 4.657158 2.172147 12 H 3.864948 2.729641 4.578187 4.384873 2.183949 13 C 4.046926 3.700273 4.624322 4.189842 3.554725 14 H 4.053491 3.728190 4.965361 3.774660 2.937998 15 H 4.624322 4.532292 5.121736 4.597297 4.449685 16 H 4.189844 3.721291 4.597299 4.587099 3.821696 6 7 8 9 10 6 H 0.000000 7 H 2.508859 0.000000 8 H 3.093748 1.765622 0.000000 9 C 2.937998 2.172147 2.183949 0.000000 10 C 3.728191 3.468107 2.729642 1.506971 0.000000 11 H 3.843119 2.389295 2.563841 1.099718 2.144039 12 H 2.688727 2.563841 3.082535 1.098287 2.147908 13 C 4.053495 4.498621 3.864951 2.529316 1.338014 14 H 4.485312 3.843119 2.688727 2.207722 1.092046 15 H 4.965366 5.450278 4.578190 3.518896 2.123367 16 H 3.774665 4.657160 4.384876 2.800047 2.122652 11 12 13 14 15 11 H 0.000000 12 H 1.765622 0.000000 13 C 3.277058 2.669493 0.000000 14 H 2.508860 3.093748 2.099619 0.000000 15 H 4.180483 3.750856 1.086045 2.446026 0.000000 16 H 3.627843 2.494235 1.087874 3.081771 1.846373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2200572 2.3530480 1.8353610 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8850507940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558071268 A.U. after 11 cycles Convg = 0.4071D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D+01 4.74D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D+00 7.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 3.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-08 2.23D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-12 4.99D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-15 1.00D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416390 0.000481561 0.000160430 2 6 0.000104634 -0.000422440 0.000061140 3 1 0.000046523 0.000012493 0.000022925 4 1 0.000122203 0.000118446 -0.000213158 5 6 0.000020844 -0.000078395 -0.000063160 6 1 -0.000075058 -0.000099120 0.000205707 7 1 -0.000004552 -0.000017018 -0.000014921 8 1 0.000011326 0.000004543 -0.000020492 9 6 -0.000020856 -0.000078409 0.000063151 10 6 -0.000104583 -0.000422442 -0.000061133 11 1 0.000004551 -0.000017018 0.000014919 12 1 -0.000011329 0.000004540 0.000020492 13 6 -0.000416429 0.000481460 -0.000160428 14 1 0.000075067 -0.000099109 -0.000205697 15 1 -0.000046521 0.000012485 -0.000022924 16 1 -0.000122212 0.000118424 0.000213148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481561 RMS 0.000179212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32094 NET REACTION COORDINATE UP TO THIS POINT = 11.87272 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.003266 -1.078680 0.426113 2 6 0 1.559115 -0.029634 -0.275621 3 1 0 2.582669 -1.874125 -0.033263 4 1 0 1.802037 -1.182248 1.490232 5 6 0 0.729811 1.101580 0.275387 6 1 0 1.776725 0.027174 -1.344293 7 1 0 1.195075 2.063165 0.013475 8 1 0 0.702591 1.049025 1.372134 9 6 0 -0.729915 1.101510 -0.275386 10 6 0 -1.559111 -0.029783 0.275621 11 1 0 -1.195272 2.063050 -0.013474 12 1 0 -0.702690 1.048957 -1.372133 13 6 0 -2.003166 -1.078870 -0.426114 14 1 0 -1.776725 0.027003 1.344294 15 1 0 -2.582494 -1.874369 0.033262 16 1 0 -1.801928 -1.182416 -1.490234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337984 0.000000 3 H 1.086033 2.123335 0.000000 4 H 1.087919 2.122679 1.846380 0.000000 5 C 2.529416 1.506984 3.518973 2.800248 0.000000 6 H 2.099660 1.092081 2.446075 3.081862 2.207655 7 H 3.270266 2.143807 4.174908 3.616894 1.099870 8 H 2.667179 2.147611 3.748952 2.490242 1.098343 9 C 3.565896 2.553261 4.459400 3.839758 1.560177 10 C 3.716634 3.166575 4.544376 3.755099 2.553262 11 H 4.504926 3.469105 5.456609 4.666578 2.171131 12 H 3.883650 2.735226 4.596800 4.409656 2.183839 13 C 4.096070 3.716637 4.670829 4.261765 3.565898 14 H 4.043998 3.708794 4.951390 3.780359 2.929164 15 H 4.670830 4.544379 5.165591 4.671820 4.459402 16 H 4.261767 3.755104 4.671822 4.676724 3.839761 6 7 8 9 10 6 H 0.000000 7 H 2.515374 0.000000 8 H 3.094660 1.765496 0.000000 9 C 2.929164 2.171131 2.183839 0.000000 10 C 3.708796 3.469106 2.735226 1.506984 0.000000 11 H 3.840395 2.390499 2.559305 1.099870 2.143807 12 H 2.681849 2.559305 3.083151 1.098343 2.147611 13 C 4.044003 4.504927 3.883652 2.529416 1.337984 14 H 4.455951 3.840395 2.681848 2.207655 1.092081 15 H 4.951395 5.456610 4.596803 3.518973 2.123335 16 H 3.780366 4.666580 4.409660 2.800248 2.122679 11 12 13 14 15 11 H 0.000000 12 H 1.765496 0.000000 13 C 3.270264 2.667178 0.000000 14 H 2.515375 3.094659 2.099660 0.000000 15 H 4.174906 3.748951 1.086033 2.446075 0.000000 16 H 3.616892 2.490241 1.087919 3.081862 1.846380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2643262 2.3227540 1.8237019 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6913297705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558175433 A.U. after 11 cycles Convg = 0.3925D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D+01 4.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D+00 7.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-02 3.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.77D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-08 2.13D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-12 4.81D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-15 9.81D-09. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363521 0.000473398 0.000147981 2 6 0.000107172 -0.000422143 0.000064615 3 1 0.000041203 0.000011261 0.000024128 4 1 0.000113148 0.000115199 -0.000229376 5 6 0.000022122 -0.000066786 -0.000064989 6 1 -0.000070877 -0.000096780 0.000222351 7 1 -0.000006141 -0.000019387 -0.000014707 8 1 0.000012213 0.000005310 -0.000024253 9 6 -0.000022130 -0.000066806 0.000064974 10 6 -0.000107120 -0.000422158 -0.000064605 11 1 0.000006140 -0.000019387 0.000014704 12 1 -0.000012214 0.000005305 0.000024251 13 6 -0.000363564 0.000473309 -0.000147976 14 1 0.000070890 -0.000096772 -0.000222352 15 1 -0.000041201 0.000011253 -0.000024127 16 1 -0.000113159 0.000115185 0.000229379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473398 RMS 0.000174103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32095 NET REACTION COORDINATE UP TO THIS POINT = 12.19367 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026050 -1.068573 0.435001 2 6 0 1.557270 -0.036754 -0.276149 3 1 0 2.604032 -1.866524 -0.021781 4 1 0 1.847413 -1.154845 1.504722 5 6 0 0.730733 1.097919 0.271968 6 1 0 1.753070 0.003230 -1.349815 7 1 0 1.195946 2.057701 0.002828 8 1 0 0.708986 1.051492 1.369170 9 6 0 -0.730837 1.097848 -0.271969 10 6 0 -1.557265 -0.036904 0.276150 11 1 0 -1.196143 2.057585 -0.002830 12 1 0 -0.709086 1.051422 -1.369170 13 6 0 -2.025950 -1.068766 -0.435001 14 1 0 -1.753066 0.003059 1.349816 15 1 0 -2.603856 -1.866772 0.021782 16 1 0 -1.847308 -1.155020 -1.504722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337961 0.000000 3 H 1.086020 2.123316 0.000000 4 H 1.087960 2.122690 1.846394 0.000000 5 C 2.529449 1.507010 3.519014 2.800286 0.000000 6 H 2.099725 1.092105 2.446178 3.081950 2.207646 7 H 3.263347 2.143624 4.169275 3.605627 1.100018 8 H 2.664958 2.147310 3.747100 2.486426 1.098399 9 C 3.576816 2.553972 4.468943 3.857283 1.559505 10 C 3.732254 3.163125 4.555509 3.788273 2.553973 11 H 4.510775 3.470194 5.462630 4.675003 2.170098 12 H 3.902611 2.741384 4.615908 4.434248 2.183707 13 C 4.144346 3.732258 4.716344 4.332768 3.576819 14 H 4.033237 3.688316 4.935678 3.785259 2.920571 15 H 4.716344 4.555513 5.208070 4.745497 4.468945 16 H 4.332771 3.788280 4.745501 4.765261 3.857287 6 7 8 9 10 6 H 0.000000 7 H 2.522079 0.000000 8 H 3.095455 1.765354 0.000000 9 C 2.920572 2.170098 2.183707 0.000000 10 C 3.688318 3.470194 2.741385 1.507010 0.000000 11 H 3.838308 2.392096 2.554236 1.100018 2.143624 12 H 2.676059 2.554236 3.083737 1.098399 2.147309 13 C 4.033243 4.510776 3.902614 2.529449 1.337961 14 H 4.425042 3.838307 2.676057 2.207646 1.092105 15 H 4.935685 5.462631 4.615911 3.519014 2.123316 16 H 3.785269 4.675006 4.434252 2.800286 2.122690 11 12 13 14 15 11 H 0.000000 12 H 1.765354 0.000000 13 C 3.263345 2.664957 0.000000 14 H 2.522080 3.095455 2.099725 0.000000 15 H 4.169273 3.747099 1.086020 2.446178 0.000000 16 H 3.605625 2.486425 1.087960 3.081951 1.846394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3103284 2.2937215 1.8123584 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5084862855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558272531 A.U. after 11 cycles Convg = 0.3528D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D+01 4.64D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D+00 7.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-02 3.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-05 9.45D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-08 2.02D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-12 4.61D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-15 9.75D-09. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 60.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312641 0.000462234 0.000133928 2 6 0.000111574 -0.000415900 0.000070712 3 1 0.000036607 0.000010368 0.000025148 4 1 0.000101834 0.000109089 -0.000243619 5 6 0.000022341 -0.000056664 -0.000063217 6 1 -0.000065428 -0.000093198 0.000236469 7 1 -0.000007514 -0.000021412 -0.000013649 8 1 0.000012668 0.000005549 -0.000026945 9 6 -0.000022346 -0.000056686 0.000063199 10 6 -0.000111524 -0.000415924 -0.000070701 11 1 0.000007512 -0.000021410 0.000013646 12 1 -0.000012669 0.000005544 0.000026941 13 6 -0.000312685 0.000462162 -0.000133921 14 1 0.000065442 -0.000093192 -0.000236478 15 1 -0.000036607 0.000010360 -0.000025147 16 1 -0.000101846 0.000109080 0.000243633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462234 RMS 0.000168531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32096 NET REACTION COORDINATE UP TO THIS POINT = 12.51463 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048477 -1.058204 0.443862 2 6 0 1.555239 -0.044207 -0.276297 3 1 0 2.624885 -1.858967 -0.009948 4 1 0 1.892390 -1.126382 1.518442 5 6 0 0.731682 1.094306 0.268439 6 1 0 1.729180 -0.021843 -1.354243 7 1 0 1.196886 2.052059 -0.008422 8 1 0 0.715560 1.054533 1.366056 9 6 0 -0.731786 1.094233 -0.268441 10 6 0 -1.555232 -0.044358 0.276298 11 1 0 -1.197084 2.051942 0.008419 12 1 0 -0.715661 1.054460 -1.366057 13 6 0 -2.048378 -1.058400 -0.443861 14 1 0 -1.729172 -0.022012 1.354244 15 1 0 -2.624709 -1.859219 0.009951 16 1 0 -1.892289 -1.126563 -1.518442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337947 0.000000 3 H 1.086008 2.123309 0.000000 4 H 1.087995 2.122702 1.846404 0.000000 5 C 2.529430 1.507048 3.519025 2.800215 0.000000 6 H 2.099804 1.092119 2.446312 3.082039 2.207689 7 H 3.256302 2.143479 4.163569 3.594096 1.100163 8 H 2.662849 2.147001 3.745316 2.482849 1.098455 9 C 3.587509 2.554720 4.478332 3.874324 1.558839 10 C 3.747356 3.159176 4.565975 3.820968 2.554720 11 H 4.516224 3.471337 5.468363 4.682602 2.169059 12 H 3.921685 2.748023 4.635336 4.458513 2.183568 13 C 4.191929 3.747361 4.761153 4.402829 3.587513 14 H 4.021582 3.666949 4.918663 3.789763 2.912205 15 H 4.761152 4.565980 5.249632 4.818379 4.478335 16 H 4.402833 3.820977 4.818385 4.852469 3.874329 6 7 8 9 10 6 H 0.000000 7 H 2.528961 0.000000 8 H 3.096133 1.765197 0.000000 9 C 2.912207 2.169058 2.183567 0.000000 10 C 3.666952 3.471337 2.748023 1.507048 0.000000 11 H 3.836724 2.394029 2.548766 1.100163 2.143479 12 H 2.671295 2.548766 3.084288 1.098455 2.147000 13 C 4.021590 4.516226 3.921688 2.529430 1.337947 14 H 4.392733 3.836723 2.671293 2.207689 1.092119 15 H 4.918671 5.468365 4.635339 3.519025 2.123309 16 H 3.789776 4.682606 4.458518 2.800215 2.122702 11 12 13 14 15 11 H 0.000000 12 H 1.765197 0.000000 13 C 3.256299 2.662848 0.000000 14 H 2.528962 3.096133 2.099804 0.000000 15 H 4.163567 3.745315 1.086008 2.446311 0.000000 16 H 3.594093 2.482849 1.087995 3.082039 1.846404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3583530 2.2657286 1.8012195 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3343928393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558361646 A.U. after 11 cycles Convg = 0.3115D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D+01 4.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D+00 7.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-02 3.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-05 9.12D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-08 1.91D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-12 4.41D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 9.73D-09. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 60.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259199 0.000446165 0.000115640 2 6 0.000117540 -0.000404049 0.000078695 3 1 0.000032594 0.000009730 0.000025446 4 1 0.000089241 0.000101373 -0.000254354 5 6 0.000021450 -0.000047606 -0.000057543 6 1 -0.000057920 -0.000087749 0.000247501 7 1 -0.000008580 -0.000022832 -0.000011734 8 1 0.000012415 0.000005024 -0.000028760 9 6 -0.000021451 -0.000047625 0.000057526 10 6 -0.000117497 -0.000404073 -0.000078685 11 1 0.000008579 -0.000022829 0.000011731 12 1 -0.000012416 0.000005021 0.000028755 13 6 -0.000259240 0.000446108 -0.000115631 14 1 0.000057932 -0.000087744 -0.000247513 15 1 -0.000032594 0.000009723 -0.000025445 16 1 -0.000089253 0.000101363 0.000254371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446165 RMS 0.000161724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32096 NET REACTION COORDINATE UP TO THIS POINT = 12.83559 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.070633 -1.047580 0.452678 2 6 0 1.553114 -0.051924 -0.275974 3 1 0 2.645443 -1.851340 0.002176 4 1 0 1.936965 -1.097043 1.531329 5 6 0 0.732613 1.090683 0.264922 6 1 0 1.705267 -0.047821 -1.357437 7 1 0 1.197854 2.046230 -0.019937 8 1 0 0.722103 1.057924 1.362895 9 6 0 -0.732717 1.090610 -0.264925 10 6 0 -1.553106 -0.052075 0.275975 11 1 0 -1.198052 2.046113 0.019932 12 1 0 -0.722205 1.057849 -1.362898 13 6 0 -2.070535 -1.047780 -0.452676 14 1 0 -1.705256 -0.047988 1.357438 15 1 0 -2.645267 -1.851595 -0.002172 16 1 0 -1.936867 -1.097230 -1.531328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337943 0.000000 3 H 1.085997 2.123312 0.000000 4 H 1.088027 2.122725 1.846406 0.000000 5 C 2.529371 1.507097 3.519014 2.800070 0.000000 6 H 2.099887 1.092122 2.446459 3.082129 2.207782 7 H 3.249118 2.143365 4.157771 3.582301 1.100302 8 H 2.660859 2.146679 3.743609 2.479544 1.098511 9 C 3.597997 2.555490 4.487581 3.890959 1.558182 10 C 3.762145 3.154877 4.576040 3.853371 2.555490 11 H 4.521339 3.472496 5.473839 4.689572 2.168025 12 H 3.940696 2.755008 4.654875 4.482331 2.183431 13 C 4.238978 3.762151 4.805523 4.471997 3.598000 14 H 4.009378 3.644862 4.900755 3.794276 2.904026 15 H 4.805522 4.576044 5.290712 4.890586 4.487584 16 H 4.472002 3.853381 4.890592 4.938263 3.890964 6 7 8 9 10 6 H 0.000000 7 H 2.536026 0.000000 8 H 3.096690 1.765025 0.000000 9 C 2.904028 2.168025 2.183431 0.000000 10 C 3.644866 3.472496 2.755008 1.507097 0.000000 11 H 3.835488 2.396237 2.543042 1.100302 2.143365 12 H 2.667425 2.543042 3.084796 1.098511 2.146679 13 C 4.009387 4.521341 3.940699 2.529371 1.337943 14 H 4.359153 3.835486 2.667422 2.207781 1.092122 15 H 4.900764 5.473841 4.654878 3.519013 2.123312 16 H 3.794290 4.689575 4.482336 2.800071 2.122725 11 12 13 14 15 11 H 0.000000 12 H 1.765025 0.000000 13 C 3.249116 2.660859 0.000000 14 H 2.536028 3.096690 2.099887 0.000000 15 H 4.157769 3.743609 1.085997 2.446458 0.000000 16 H 3.582297 2.479544 1.088027 3.082129 1.846406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4087246 2.2385798 1.7901925 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1673811340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913600. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558441832 A.U. after 11 cycles Convg = 0.2871D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D+01 4.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D+00 7.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-02 3.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-05 8.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-08 1.80D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-12 4.21D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-15 9.59D-09. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 60.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204553 0.000425574 0.000094919 2 6 0.000124690 -0.000388180 0.000087142 3 1 0.000028710 0.000009280 0.000024748 4 1 0.000076780 0.000093370 -0.000262865 5 6 0.000019562 -0.000039861 -0.000048908 6 1 -0.000048622 -0.000080555 0.000255510 7 1 -0.000009191 -0.000023437 -0.000009196 8 1 0.000011415 0.000003853 -0.000029728 9 6 -0.000019564 -0.000039875 0.000048891 10 6 -0.000124648 -0.000388187 -0.000087131 11 1 0.000009191 -0.000023433 0.000009194 12 1 -0.000011415 0.000003851 0.000029722 13 6 -0.000204591 0.000425517 -0.000094910 14 1 0.000048629 -0.000080548 -0.000255509 15 1 -0.000028711 0.000009273 -0.000024747 16 1 -0.000076788 0.000093357 0.000262867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425574 RMS 0.000154279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32097 NET REACTION COORDINATE UP TO THIS POINT = 13.15656 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.092606 -1.036708 0.461383 2 6 0 1.550970 -0.059837 -0.275133 3 1 0 2.665875 -1.843546 0.014456 4 1 0 1.981230 -1.066957 1.543299 5 6 0 0.733487 1.086996 0.261531 6 1 0 1.681482 -0.074488 -1.359323 7 1 0 1.198818 2.040216 -0.031380 8 1 0 0.728414 1.061424 1.359789 9 6 0 -0.733592 1.086922 -0.261535 10 6 0 -1.550962 -0.059988 0.275133 11 1 0 -1.199017 2.040098 0.031372 12 1 0 -0.728517 1.061347 -1.359792 13 6 0 -2.092508 -1.036912 -0.461379 14 1 0 -1.681469 -0.074651 1.359324 15 1 0 -2.665698 -1.843804 -0.014449 16 1 0 -1.981133 -1.067151 -1.543296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337947 0.000000 3 H 1.085988 2.123322 0.000000 4 H 1.088054 2.122760 1.846400 0.000000 5 C 2.529281 1.507153 3.518984 2.799875 0.000000 6 H 2.099967 1.092116 2.446602 3.082216 2.207920 7 H 3.241779 2.143280 4.151863 3.570197 1.100436 8 H 2.659005 2.146343 3.741995 2.476535 1.098567 9 C 3.608297 2.556259 4.496687 3.907285 1.557536 10 C 3.776805 3.150361 4.585929 3.885693 2.556260 11 H 4.526193 3.473629 5.479085 4.696135 2.167014 12 H 3.959450 2.762172 4.674276 4.505590 2.183301 13 C 4.285636 3.776810 4.849669 4.540372 3.608300 14 H 3.996936 3.622200 4.882322 3.799195 2.895960 15 H 4.849668 4.585934 5.331652 4.962259 4.496689 16 H 4.540376 3.885701 4.962264 5.022687 3.907290 6 7 8 9 10 6 H 0.000000 7 H 2.543299 0.000000 8 H 3.097128 1.764841 0.000000 9 C 2.895962 2.167014 2.183301 0.000000 10 C 3.622203 3.473629 2.762173 1.507153 0.000000 11 H 3.834421 2.398656 2.537220 1.100436 2.143279 12 H 2.664248 2.537220 3.085250 1.098567 2.146343 13 C 3.996945 4.526195 3.959453 2.529281 1.337947 14 H 4.324406 3.834420 2.664246 2.207920 1.092116 15 H 4.882330 5.479086 4.674278 3.518984 2.123322 16 H 3.799208 4.696138 4.505594 2.799876 2.122760 11 12 13 14 15 11 H 0.000000 12 H 1.764841 0.000000 13 C 3.241777 2.659004 0.000000 14 H 2.543301 3.097128 2.099966 0.000000 15 H 4.151861 3.741994 1.085988 2.446602 0.000000 16 H 3.570194 2.476535 1.088054 3.082216 1.846400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4617806 2.2121079 1.7791998 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0061461572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558512795 A.U. after 11 cycles Convg = 0.2824D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D+01 4.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D+00 7.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-02 2.98D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 8.75D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-08 1.72D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-12 4.01D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-15 9.48D-09. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 60.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153700 0.000403123 0.000074146 2 6 0.000132790 -0.000370563 0.000094039 3 1 0.000024916 0.000008889 0.000023254 4 1 0.000063525 0.000085212 -0.000270341 5 6 0.000017235 -0.000033930 -0.000039565 6 1 -0.000038503 -0.000072212 0.000260680 7 1 -0.000009267 -0.000023184 -0.000006567 8 1 0.000010016 0.000002698 -0.000029791 9 6 -0.000017238 -0.000033938 0.000039549 10 6 -0.000132743 -0.000370542 -0.000094024 11 1 0.000009266 -0.000023179 0.000006566 12 1 -0.000010016 0.000002696 0.000029784 13 6 -0.000153742 0.000403053 -0.000074140 14 1 0.000038506 -0.000072201 -0.000260654 15 1 -0.000024917 0.000008883 -0.000023251 16 1 -0.000063530 0.000085196 0.000270315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403123 RMS 0.000147241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32096 NET REACTION COORDINATE UP TO THIS POINT = 13.47752 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114501 -1.025588 0.469863 2 6 0 1.548905 -0.067883 -0.273803 3 1 0 2.686381 -1.835485 0.026728 4 1 0 2.025195 -1.036248 1.554214 5 6 0 0.734288 1.083182 0.258321 6 1 0 1.658034 -0.101612 -1.359915 7 1 0 1.199745 2.034010 -0.042535 8 1 0 0.734398 1.064830 1.356786 9 6 0 -0.734393 1.083108 -0.258326 10 6 0 -1.548897 -0.068034 0.273804 11 1 0 -1.199944 2.033892 0.042525 12 1 0 -0.734501 1.064751 -1.356791 13 6 0 -2.114403 -1.025796 -0.469859 14 1 0 -1.658021 -0.101770 1.359916 15 1 0 -2.686203 -1.835746 -0.026719 16 1 0 -2.025099 -1.036450 -1.554209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337960 0.000000 3 H 1.085978 2.123343 0.000000 4 H 1.088074 2.122788 1.846391 0.000000 5 C 2.529159 1.507218 3.518937 2.799600 0.000000 6 H 2.100044 1.092102 2.446751 3.082288 2.208106 7 H 3.234265 2.143211 4.145827 3.557732 1.100563 8 H 2.657285 2.145993 3.740471 2.473796 1.098618 9 C 3.618433 2.557043 4.505678 3.923302 1.556903 10 C 3.791548 3.145831 4.595923 3.918038 2.557044 11 H 4.530848 3.474722 5.484145 4.702391 2.166027 12 H 3.977813 2.769416 4.693392 4.528142 2.183178 13 C 4.332055 3.791551 4.893845 4.607955 3.618435 14 H 3.984665 3.599244 4.863844 3.804876 2.888038 15 H 4.893844 4.595926 5.372850 5.033470 4.505680 16 H 4.607957 3.918044 5.033474 5.105602 3.923305 6 7 8 9 10 6 H 0.000000 7 H 2.550765 0.000000 8 H 3.097444 1.764641 0.000000 9 C 2.888039 2.166027 2.183178 0.000000 10 C 3.599246 3.474722 2.769417 1.507218 0.000000 11 H 3.833439 2.401196 2.531411 1.100563 2.143211 12 H 2.661698 2.531410 3.085638 1.098618 2.145992 13 C 3.984670 4.530849 3.977815 2.529159 1.337960 14 H 4.288788 3.833438 2.661697 2.208106 1.092102 15 H 4.863850 5.484146 4.693393 3.518937 2.123343 16 H 3.804884 4.702393 4.528145 2.799600 2.122788 11 12 13 14 15 11 H 0.000000 12 H 1.764640 0.000000 13 C 3.234264 2.657285 0.000000 14 H 2.550766 3.097444 2.100043 0.000000 15 H 4.145825 3.740471 1.085978 2.446751 0.000000 16 H 3.557730 2.473796 1.088074 3.082288 1.846391 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5178962 2.1861244 1.7681542 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8489290551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558574437 A.U. after 11 cycles Convg = 0.2845D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D+01 4.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D+00 7.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-02 2.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-08 1.67D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-12 3.87D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-15 9.35D-09. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 60.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105406 0.000379623 0.000051900 2 6 0.000142031 -0.000351803 0.000099112 3 1 0.000021282 0.000008409 0.000021097 4 1 0.000048441 0.000075860 -0.000274656 5 6 0.000014877 -0.000029074 -0.000030443 6 1 -0.000027919 -0.000062691 0.000262142 7 1 -0.000008990 -0.000022237 -0.000004089 8 1 0.000008407 0.000001938 -0.000029153 9 6 -0.000014880 -0.000029080 0.000030428 10 6 -0.000141974 -0.000351764 -0.000099092 11 1 0.000008989 -0.000022230 0.000004088 12 1 -0.000008407 0.000001936 0.000029145 13 6 -0.000105456 0.000379544 -0.000051899 14 1 0.000027920 -0.000062680 -0.000262094 15 1 -0.000021283 0.000008405 -0.000021093 16 1 -0.000048445 0.000075844 0.000274606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379623 RMS 0.000140393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32096 NET REACTION COORDINATE UP TO THIS POINT = 13.79849 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.136436 -1.014213 0.478033 2 6 0 1.547067 -0.075996 -0.272026 3 1 0 2.707241 -1.827022 0.038888 4 1 0 2.068735 -1.005091 1.563969 5 6 0 0.735006 1.079162 0.255328 6 1 0 1.635278 -0.128906 -1.359248 7 1 0 1.200587 2.027599 -0.053234 8 1 0 0.739983 1.067959 1.353925 9 6 0 -0.735112 1.079088 -0.255335 10 6 0 -1.547059 -0.076146 0.272026 11 1 0 -1.200785 2.027482 0.053222 12 1 0 -0.740087 1.067878 -1.353931 13 6 0 -2.136337 -1.014425 -0.478027 14 1 0 -1.635265 -0.129059 1.359248 15 1 0 -2.707063 -1.827287 -0.038876 16 1 0 -2.068639 -1.005302 -1.563963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337982 0.000000 3 H 1.085968 2.123385 0.000000 4 H 1.088083 2.122789 1.846385 0.000000 5 C 2.528996 1.507294 3.518873 2.799193 0.000000 6 H 2.100125 1.092077 2.446934 3.082334 2.208342 7 H 3.226559 2.143136 4.139638 3.544889 1.100686 8 H 2.655693 2.145631 3.739030 2.471282 1.098665 9 C 3.628433 2.557897 4.514625 3.938937 1.556285 10 C 3.806645 3.141594 4.606408 3.950446 2.557898 11 H 4.535352 3.475787 5.489087 4.708356 2.165051 12 H 3.995695 2.776696 4.712161 4.549816 2.183058 13 C 4.378429 3.806646 4.938397 4.674663 3.628434 14 H 3.973130 3.576466 4.846007 3.811687 2.880386 15 H 4.938397 4.606409 5.414862 5.104250 4.514626 16 H 4.674664 3.950448 5.104251 5.186697 3.938939 6 7 8 9 10 6 H 0.000000 7 H 2.558348 0.000000 8 H 3.097635 1.764415 0.000000 9 C 2.880386 2.165051 2.183058 0.000000 10 C 3.576466 3.475787 2.776696 1.507294 0.000000 11 H 3.832536 2.403730 2.525687 1.100686 2.143136 12 H 2.659827 2.525686 3.085950 1.098665 2.145631 13 C 3.973132 4.535352 3.995696 2.528996 1.337982 14 H 4.252843 3.832536 2.659827 2.208342 1.092077 15 H 4.846009 5.489087 4.712162 3.518873 2.123385 16 H 3.811690 4.708357 4.549817 2.799194 2.122789 11 12 13 14 15 11 H 0.000000 12 H 1.764415 0.000000 13 C 3.226558 2.655693 0.000000 14 H 2.558348 3.097635 2.100125 0.000000 15 H 4.139637 3.739030 1.085968 2.446933 0.000000 16 H 3.544888 2.471283 1.088083 3.082334 1.846384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5775071 2.1603914 1.7569438 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6930955154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558625946 A.U. after 11 cycles Convg = 0.2824D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D+01 4.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D+00 7.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-02 2.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-05 8.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-08 1.63D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-12 3.90D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-15 9.19D-09. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 60.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052577 0.000352609 0.000025603 2 6 0.000152638 -0.000329838 0.000103967 3 1 0.000017398 0.000007673 0.000017961 4 1 0.000032257 0.000064271 -0.000272823 5 6 0.000012400 -0.000023751 -0.000020557 6 1 -0.000016763 -0.000051757 0.000258101 7 1 -0.000008481 -0.000020541 -0.000001608 8 1 0.000006399 0.000001354 -0.000027628 9 6 -0.000012400 -0.000023757 0.000020546 10 6 -0.000152576 -0.000329803 -0.000103946 11 1 0.000008479 -0.000020534 0.000001608 12 1 -0.000006400 0.000001352 0.000027619 13 6 -0.000052635 0.000352541 -0.000025607 14 1 0.000016767 -0.000051749 -0.000258050 15 1 -0.000017400 0.000007669 -0.000017957 16 1 -0.000032261 0.000064261 0.000272771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352609 RMS 0.000132742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32095 NET REACTION COORDINATE UP TO THIS POINT = 14.11944 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001428 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -234.505467 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05316 -14.11944 2 -0.05311 -13.79849 3 -0.05305 -13.47752 4 -0.05298 -13.15656 5 -0.05290 -12.83559 6 -0.05281 -12.51463 7 -0.05271 -12.19367 8 -0.05260 -11.87272 9 -0.05249 -11.55178 10 -0.05238 -11.23085 11 -0.05225 -10.90995 12 -0.05212 -10.58907 13 -0.05197 -10.26821 14 -0.05181 -9.94737 15 -0.05163 -9.62656 16 -0.05143 -9.30573 17 -0.05120 -8.98486 18 -0.05092 -8.66395 19 -0.05060 -8.34301 20 -0.05022 -8.02206 21 -0.04979 -7.70110 22 -0.04930 -7.38012 23 -0.04874 -7.05915 24 -0.04811 -6.73818 25 -0.04738 -6.41722 26 -0.04655 -6.09628 27 -0.04560 -5.77533 28 -0.04452 -5.45439 29 -0.04327 -5.13344 30 -0.04185 -4.81249 31 -0.04023 -4.49155 32 -0.03839 -4.17062 33 -0.03630 -3.84971 34 -0.03395 -3.52887 35 -0.03130 -3.20818 36 -0.02830 -2.88764 37 -0.02489 -2.56712 38 -0.02107 -2.24645 39 -0.01695 -1.92563 40 -0.01273 -1.60474 41 -0.00871 -1.28381 42 -0.00516 -0.96287 43 -0.00239 -0.64193 44 -0.00061 -0.32102 45 0.00000 0.00000 46 -0.00061 0.32099 47 -0.00239 0.64191 48 -0.00516 0.96285 49 -0.00871 1.28379 50 -0.01274 1.60472 51 -0.01695 1.92561 52 -0.02107 2.24643 53 -0.02489 2.56710 54 -0.02830 2.88762 55 -0.03130 3.20815 56 -0.03395 3.52885 57 -0.03631 3.84969 58 -0.03839 4.17060 59 -0.04023 4.49153 60 -0.04186 4.81247 61 -0.04328 5.13342 62 -0.04452 5.45437 63 -0.04560 5.77531 64 -0.04655 6.09626 65 -0.04738 6.41720 66 -0.04811 6.73816 67 -0.04874 7.05913 68 -0.04930 7.38010 69 -0.04979 7.70107 70 -0.05022 8.02204 71 -0.05060 8.34299 72 -0.05092 8.66393 73 -0.05120 8.98484 74 -0.05143 9.30571 75 -0.05163 9.62654 76 -0.05181 9.94735 77 -0.05197 10.26819 78 -0.05212 10.58905 79 -0.05225 10.90993 80 -0.05238 11.23083 81 -0.05249 11.55176 82 -0.05260 11.87270 83 -0.05271 12.19365 84 -0.05281 12.51461 85 -0.05290 12.83557 86 -0.05298 13.15654 87 -0.05305 13.47750 88 -0.05311 13.79846 89 -0.05316 14.11942 -------------------------------------------------------------------------- Total number of points: 88 Total number of gradient calculations: 89 Total number of Hessian calculations: 89 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.136436 -1.014213 0.478033 2 6 0 1.547067 -0.075996 -0.272026 3 1 0 2.707241 -1.827022 0.038888 4 1 0 2.068735 -1.005091 1.563969 5 6 0 0.735006 1.079162 0.255328 6 1 0 1.635278 -0.128906 -1.359248 7 1 0 1.200587 2.027599 -0.053234 8 1 0 0.739983 1.067959 1.353925 9 6 0 -0.735112 1.079088 -0.255335 10 6 0 -1.547059 -0.076146 0.272026 11 1 0 -1.200785 2.027482 0.053222 12 1 0 -0.740087 1.067878 -1.353931 13 6 0 -2.136337 -1.014425 -0.478027 14 1 0 -1.635265 -0.129059 1.359248 15 1 0 -2.707063 -1.827287 -0.038876 16 1 0 -2.068639 -1.005302 -1.563963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337982 0.000000 3 H 1.085968 2.123385 0.000000 4 H 1.088083 2.122789 1.846385 0.000000 5 C 2.528996 1.507294 3.518873 2.799193 0.000000 6 H 2.100125 1.092077 2.446934 3.082334 2.208342 7 H 3.226559 2.143136 4.139638 3.544889 1.100686 8 H 2.655693 2.145631 3.739030 2.471282 1.098665 9 C 3.628433 2.557897 4.514625 3.938937 1.556285 10 C 3.806645 3.141594 4.606408 3.950446 2.557898 11 H 4.535352 3.475787 5.489087 4.708356 2.165051 12 H 3.995695 2.776696 4.712161 4.549816 2.183058 13 C 4.378429 3.806646 4.938397 4.674663 3.628434 14 H 3.973130 3.576466 4.846007 3.811687 2.880386 15 H 4.938397 4.606409 5.414862 5.104250 4.514626 16 H 4.674664 3.950448 5.104251 5.186697 3.938939 6 7 8 9 10 6 H 0.000000 7 H 2.558348 0.000000 8 H 3.097635 1.764415 0.000000 9 C 2.880386 2.165051 2.183058 0.000000 10 C 3.576466 3.475787 2.776696 1.507294 0.000000 11 H 3.832536 2.403730 2.525687 1.100686 2.143136 12 H 2.659827 2.525686 3.085950 1.098665 2.145631 13 C 3.973132 4.535352 3.995696 2.528996 1.337982 14 H 4.252843 3.832536 2.659827 2.208342 1.092077 15 H 4.846009 5.489087 4.712162 3.518873 2.123385 16 H 3.811690 4.708357 4.549817 2.799194 2.122789 11 12 13 14 15 11 H 0.000000 12 H 1.764415 0.000000 13 C 3.226558 2.655693 0.000000 14 H 2.558348 3.097635 2.100125 0.000000 15 H 4.139637 3.739030 1.085968 2.446933 0.000000 16 H 3.544888 2.471283 1.088083 3.082334 1.846384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5775071 2.1603914 1.7569438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18382 -10.18371 -10.18254 -10.18249 -10.16943 Alpha occ. eigenvalues -- -10.16943 -0.81063 -0.76673 -0.71267 -0.63263 Alpha occ. eigenvalues -- -0.55439 -0.55119 -0.46976 -0.45730 -0.43171 Alpha occ. eigenvalues -- -0.42861 -0.39770 -0.36621 -0.35866 -0.33338 Alpha occ. eigenvalues -- -0.33098 -0.25262 -0.24844 Alpha virt. eigenvalues -- 0.02294 0.02665 0.11230 0.11250 0.13010 Alpha virt. eigenvalues -- 0.14494 0.15286 0.17519 0.17753 0.18902 Alpha virt. eigenvalues -- 0.19491 0.19759 0.23525 0.29357 0.31339 Alpha virt. eigenvalues -- 0.36770 0.38861 0.50526 0.51618 0.53339 Alpha virt. eigenvalues -- 0.55920 0.56621 0.59194 0.64773 0.64815 Alpha virt. eigenvalues -- 0.66320 0.67113 0.68953 0.71360 0.73454 Alpha virt. eigenvalues -- 0.76356 0.81276 0.82772 0.86231 0.88266 Alpha virt. eigenvalues -- 0.88738 0.90563 0.93106 0.94857 0.96027 Alpha virt. eigenvalues -- 0.96709 0.98940 0.99857 1.09220 1.14255 Alpha virt. eigenvalues -- 1.18767 1.25356 1.27810 1.41641 1.43034 Alpha virt. eigenvalues -- 1.57925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994339 0.650538 0.365605 0.374545 -0.038791 -0.044716 2 C 0.650538 4.843679 -0.025805 -0.039956 0.361130 0.370532 3 H 0.365605 -0.025805 0.582841 -0.041915 0.004888 -0.007540 4 H 0.374545 -0.039956 -0.041915 0.587570 -0.011744 0.005619 5 C -0.038791 0.361130 0.004888 -0.011744 5.139998 -0.055537 6 H -0.044716 0.370532 -0.007540 0.005619 -0.055537 0.612953 7 H 0.001103 -0.038995 -0.000209 0.000181 0.362019 -0.002138 8 H -0.005065 -0.045636 0.000106 0.006232 0.373983 0.005093 9 C -0.000782 -0.053893 -0.000133 0.000192 0.299144 -0.001920 10 C 0.001808 0.001733 -0.000030 0.000032 -0.053892 -0.000481 11 H -0.000117 0.005443 0.000003 -0.000006 -0.038605 -0.000012 12 H 0.000172 -0.006012 0.000005 0.000016 -0.039988 0.003933 13 C -0.000026 0.001808 0.000018 0.000011 -0.000782 0.000177 14 H 0.000177 -0.000481 0.000000 0.000025 -0.001920 0.000029 15 H 0.000018 -0.000030 0.000000 0.000000 -0.000133 0.000000 16 H 0.000011 0.000032 0.000000 0.000000 0.000192 0.000025 7 8 9 10 11 12 1 C 0.001103 -0.005065 -0.000782 0.001808 -0.000117 0.000172 2 C -0.038995 -0.045636 -0.053893 0.001733 0.005443 -0.006012 3 H -0.000209 0.000106 -0.000133 -0.000030 0.000003 0.000005 4 H 0.000181 0.006232 0.000192 0.000032 -0.000006 0.000016 5 C 0.362019 0.373983 0.299144 -0.053892 -0.038605 -0.039988 6 H -0.002138 0.005093 -0.001920 -0.000481 -0.000012 0.003933 7 H 0.616267 -0.036264 -0.038605 0.005443 -0.003645 -0.002113 8 H -0.036264 0.609877 -0.039988 -0.006012 -0.002113 0.005228 9 C -0.038605 -0.039988 5.139998 0.361130 0.362019 0.373983 10 C 0.005443 -0.006012 0.361130 4.843679 -0.038995 -0.045636 11 H -0.003645 -0.002113 0.362019 -0.038995 0.616267 -0.036264 12 H -0.002113 0.005228 0.373983 -0.045636 -0.036264 0.609877 13 C -0.000117 0.000172 -0.038791 0.650538 0.001103 -0.005065 14 H -0.000012 0.003933 -0.055537 0.370532 -0.002138 0.005093 15 H 0.000003 0.000005 0.004888 -0.025805 -0.000209 0.000106 16 H -0.000006 0.000016 -0.011744 -0.039956 0.000181 0.006232 13 14 15 16 1 C -0.000026 0.000177 0.000018 0.000011 2 C 0.001808 -0.000481 -0.000030 0.000032 3 H 0.000018 0.000000 0.000000 0.000000 4 H 0.000011 0.000025 0.000000 0.000000 5 C -0.000782 -0.001920 -0.000133 0.000192 6 H 0.000177 0.000029 0.000000 0.000025 7 H -0.000117 -0.000012 0.000003 -0.000006 8 H 0.000172 0.003933 0.000005 0.000016 9 C -0.038791 -0.055537 0.004888 -0.011744 10 C 0.650538 0.370532 -0.025805 -0.039956 11 H 0.001103 -0.002138 -0.000209 0.000181 12 H -0.005065 0.005093 0.000106 0.006232 13 C 4.994339 -0.044716 0.365605 0.374545 14 H -0.044716 0.612953 -0.007540 0.005619 15 H 0.365605 -0.007540 0.582841 -0.041915 16 H 0.374545 0.005619 -0.041915 0.587570 Mulliken atomic charges: 1 1 C -0.298819 2 C -0.024089 3 H 0.122167 4 H 0.119197 5 C -0.299961 6 H 0.113984 7 H 0.137088 8 H 0.130434 9 C -0.299961 10 C -0.024089 11 H 0.137088 12 H 0.130434 13 C -0.298819 14 H 0.113983 15 H 0.122167 16 H 0.119197 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057455 2 C 0.089894 5 C -0.032439 9 C -0.032439 10 C 0.089894 13 C -0.057455 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106048 2 C 0.043440 3 H 0.024017 4 H 0.024198 5 C 0.108690 6 H -0.004831 7 H -0.057967 8 H -0.031499 9 C 0.108690 10 C 0.043440 11 H -0.057967 12 H -0.031499 13 C -0.106048 14 H -0.004831 15 H 0.024017 16 H 0.024198 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.057833 2 C 0.038609 3 H 0.000000 4 H 0.000000 5 C 0.019224 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.019224 10 C 0.038609 11 H 0.000000 12 H 0.000000 13 C -0.057833 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 745.0611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4557 Z= 0.0000 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7574 YY= -37.5854 ZZ= -36.0833 XY= -0.0002 XZ= -0.5732 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6153 YY= 0.5566 ZZ= 2.0587 XY= -0.0002 XZ= -0.5732 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 1.1884 ZZZ= 0.0000 XYY= -0.0007 XXY= -6.6627 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.8782 YYZ= -0.0001 XYZ= -0.5469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -695.7286 YYYY= -257.8556 ZZZZ= -108.4094 XXXY= -0.0140 XXXZ= -40.7645 YYYX= -0.0078 YYYZ= -0.0016 ZZZX= -31.8215 ZZZY= -0.0013 XXYY= -137.7584 XXZZ= -123.1572 YYZZ= -63.4705 XXYZ= -0.0007 YYXZ= -12.6393 ZZXY= -0.0029 N-N= 2.166930955154D+02 E-N=-9.761992363215D+02 KE= 2.331408854083D+02 Exact polarizability: 56.565 0.000 64.983 6.296 0.000 59.692 Approx polarizability: 66.500 -0.001 93.504 11.506 0.001 89.172 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052577 0.000352609 0.000025603 2 6 0.000152638 -0.000329838 0.000103967 3 1 0.000017398 0.000007673 0.000017961 4 1 0.000032257 0.000064271 -0.000272823 5 6 0.000012400 -0.000023751 -0.000020557 6 1 -0.000016763 -0.000051757 0.000258101 7 1 -0.000008481 -0.000020541 -0.000001608 8 1 0.000006399 0.000001354 -0.000027628 9 6 -0.000012400 -0.000023757 0.000020546 10 6 -0.000152576 -0.000329803 -0.000103946 11 1 0.000008479 -0.000020534 0.000001608 12 1 -0.000006400 0.000001352 0.000027619 13 6 -0.000052635 0.000352541 -0.000025607 14 1 0.000016767 -0.000051749 -0.000258050 15 1 -0.000017400 0.000007669 -0.000017957 16 1 -0.000032261 0.000064261 0.000272771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352609 RMS 0.000132742 This type of calculation cannot be archived. IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 4 hours 12 minutes 21.3 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 17:10:12 2012.