Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67899/Gau-11284.inp -scrdir=/home/scan-user-1/run/67899/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11285. 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 6-Dec-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3080507.cx1b/rwf -------------------------------------------------------------- # irc=(maxpoints=120,calcall) b3lyp/6-31g(d) geom=connectivity -------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,42=120,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=120,44=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=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=120,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.59016 -1.19672 0. C -1.26461 0.02331 -0.58884 C -1.58976 1.24361 -0.00032 C -3.79529 1.24386 -0.00018 C -4.12076 0.0238 -0.58903 C -3.79568 -1.19647 -0.00043 H -1.36508 -2.12361 -0.52128 H -1.07887 0.02313 -1.66406 H -4.30633 0.02394 -1.66428 H -3.8062 -1.27676 1.08341 H -4.02089 -2.12314 -0.52206 H -1.57998 -1.27666 1.08386 H -1.36443 2.17024 -0.52197 H -1.57931 1.32393 1.08351 H -3.80571 1.32383 1.08368 H -4.02035 2.17072 -0.52153 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 = 120 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = 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 -1.590164 -1.196721 0.000000 2 6 0 -1.264606 0.023307 -0.588842 3 6 0 -1.589763 1.243615 -0.000316 4 6 0 -3.795291 1.243862 -0.000176 5 6 0 -4.120758 0.023804 -0.589031 6 6 0 -3.795681 -1.196474 -0.000425 7 1 0 -1.365078 -2.123614 -0.521282 8 1 0 -1.078874 0.023134 -1.664059 9 1 0 -4.306335 0.023937 -1.664276 10 1 0 -3.806204 -1.276757 1.083407 11 1 0 -4.020894 -2.123138 -0.522063 12 1 0 -1.579983 -1.276659 1.083863 13 1 0 -1.364428 2.170243 -0.521968 14 1 0 -1.579310 1.323934 1.083514 15 1 0 -3.805714 1.323830 1.083683 16 1 0 -4.020352 2.170721 -0.521531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440336 1.393284 0.000000 4 C 3.289229 2.870653 2.205528 0.000000 5 C 2.870635 2.856152 2.870620 1.393277 0.000000 6 C 2.205517 2.870617 3.289393 2.440336 1.393273 7 H 1.086982 2.150332 3.414692 4.185377 3.494248 8 H 2.125690 1.091141 2.125705 3.411393 3.226259 9 H 3.411364 3.226248 3.411179 2.125703 1.091142 10 H 2.467997 3.308520 3.526945 2.743682 2.141834 11 H 2.653158 3.494111 4.185408 3.414667 2.150306 12 H 1.086855 2.141802 2.743596 3.526437 3.308371 13 H 3.414653 2.150296 1.086985 2.653214 3.494146 14 H 2.743688 2.141832 1.086852 2.468070 3.308580 15 H 3.526501 3.308463 2.468183 1.086855 2.141797 16 H 4.185388 3.494289 2.653103 1.086983 2.150323 6 7 8 9 10 6 C 0.000000 7 H 2.653057 0.000000 8 H 3.411182 2.448750 0.000000 9 H 2.125693 3.816989 3.227461 0.000000 10 H 1.086852 3.041593 4.083701 3.080860 0.000000 11 H 1.086984 2.655816 3.816559 2.448685 1.827563 12 H 2.468082 1.827569 3.080852 4.083725 2.226221 13 H 4.185425 4.293857 2.448671 3.816584 4.518994 14 H 3.526993 3.808786 3.080856 4.083749 3.423836 15 H 2.743597 4.518571 4.083816 3.080848 2.600587 16 H 3.414679 5.048940 3.817040 2.448741 3.808778 11 12 13 14 15 11 H 0.000000 12 H 3.041968 0.000000 13 H 5.048755 3.808712 0.000000 14 H 4.519017 2.600593 1.827563 0.000000 15 H 3.808715 3.422926 3.042106 2.226404 0.000000 16 H 4.293859 4.518531 2.655924 3.041694 1.827568 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4421074 3.5695542 2.2813011 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1722144312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543092878 A.U. after 12 cycles Convg = 0.9599D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.27D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.77D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.65 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17262 Alpha occ. eigenvalues -- -10.17259 -0.79553 -0.75754 -0.68444 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52542 -0.47617 -0.44910 -0.43520 Alpha occ. eigenvalues -- -0.39881 -0.37908 -0.36758 -0.35431 -0.34041 Alpha occ. eigenvalues -- -0.33394 -0.22881 -0.21265 Alpha virt. eigenvalues -- 0.00165 0.00861 0.09659 0.11581 0.12929 Alpha virt. eigenvalues -- 0.13502 0.14037 0.17726 0.18739 0.19106 Alpha virt. eigenvalues -- 0.19580 0.23230 0.23467 0.26868 0.32834 Alpha virt. eigenvalues -- 0.36269 0.40852 0.48515 0.49958 0.54637 Alpha virt. eigenvalues -- 0.55124 0.55856 0.58258 0.60938 0.62017 Alpha virt. eigenvalues -- 0.64529 0.64800 0.67160 0.70501 0.72820 Alpha virt. eigenvalues -- 0.78188 0.79577 0.83959 0.85406 0.87102 Alpha virt. eigenvalues -- 0.87693 0.88166 0.89962 0.91136 0.92626 Alpha virt. eigenvalues -- 0.94159 0.95470 0.98038 1.01357 1.09350 Alpha virt. eigenvalues -- 1.13676 1.21504 1.21901 1.27766 1.42531 Alpha virt. eigenvalues -- 1.53005 1.53153 1.53285 1.60750 1.64557 Alpha virt. eigenvalues -- 1.73581 1.78166 1.81271 1.86664 1.89393 Alpha virt. eigenvalues -- 1.96342 2.01968 2.05495 2.05764 2.06470 Alpha virt. eigenvalues -- 2.07117 2.13747 2.17950 2.25915 2.25964 Alpha virt. eigenvalues -- 2.30152 2.31336 2.35460 2.50897 2.51884 Alpha virt. eigenvalues -- 2.56672 2.58153 2.76015 2.81143 2.85067 Alpha virt. eigenvalues -- 2.89312 4.11775 4.27100 4.29073 4.38729 Alpha virt. eigenvalues -- 4.42742 4.53575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092663 0.566552 -0.042829 -0.021217 -0.023397 0.107779 2 C 0.566552 4.724188 0.566526 -0.023397 -0.041695 -0.023390 3 C -0.042829 0.566526 5.092681 0.107794 -0.023390 -0.021218 4 C -0.021217 -0.023397 0.107794 5.092659 0.566537 -0.042829 5 C -0.023397 -0.041695 -0.023390 0.566537 4.724187 0.566540 6 C 0.107779 -0.023390 -0.021218 -0.042829 0.566540 5.092687 7 H 0.364839 -0.025877 0.005214 0.000207 0.000375 -0.007213 8 H -0.054245 0.377128 -0.054244 0.000339 -0.001133 0.000339 9 H 0.000339 -0.001133 0.000339 -0.054245 0.377128 -0.054244 10 H -0.013132 -0.001341 0.001183 -0.008931 -0.035407 0.370466 11 H -0.007209 0.000375 0.000207 0.005214 -0.025878 0.364838 12 H 0.370466 -0.035412 -0.008930 0.001184 -0.001342 -0.013132 13 H 0.005214 -0.025879 0.364838 -0.007209 0.000375 0.000207 14 H -0.008931 -0.035407 0.370465 -0.013129 -0.001341 0.001183 15 H 0.001184 -0.001342 -0.013129 0.370465 -0.035413 -0.008931 16 H 0.000207 0.000375 -0.007213 0.364839 -0.025878 0.005214 7 8 9 10 11 12 1 C 0.364839 -0.054245 0.000339 -0.013132 -0.007209 0.370466 2 C -0.025877 0.377128 -0.001133 -0.001341 0.000375 -0.035412 3 C 0.005214 -0.054244 0.000339 0.001183 0.000207 -0.008930 4 C 0.000207 0.000339 -0.054245 -0.008931 0.005214 0.001184 5 C 0.000375 -0.001133 0.377128 -0.035407 -0.025878 -0.001342 6 C -0.007213 0.000339 -0.054244 0.370466 0.364838 -0.013132 7 H 0.567533 -0.007043 0.000054 0.000864 -0.001478 -0.041520 8 H -0.007043 0.617682 -0.000316 -0.000052 0.000055 0.005753 9 H 0.000054 -0.000316 0.617682 0.005752 -0.007044 -0.000052 10 H 0.000864 -0.000052 0.005752 0.575622 -0.041521 -0.003870 11 H -0.001478 0.000055 -0.007044 -0.041521 0.567539 0.000864 12 H -0.041520 0.005753 -0.000052 -0.003870 0.000864 0.575634 13 H -0.000209 -0.007044 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005753 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007043 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005214 -0.008931 0.001184 0.000207 2 C -0.025879 -0.035407 -0.001342 0.000375 3 C 0.364838 0.370465 -0.013129 -0.007213 4 C -0.007209 -0.013129 0.370465 0.364839 5 C 0.000375 -0.001341 -0.035413 -0.025878 6 C 0.000207 0.001183 -0.008931 0.005214 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007044 0.005752 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005753 -0.007043 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567542 -0.041520 0.000864 -0.001478 14 H -0.041520 0.575619 -0.003868 0.000863 15 H 0.000864 -0.003868 0.575631 -0.041519 16 H -0.001478 0.000863 -0.041519 0.567535 Mulliken atomic charges: 1 1 C -0.338283 2 C -0.020270 3 C -0.338294 4 C -0.338282 5 C -0.020269 6 C -0.338296 7 H 0.144316 8 H 0.117027 9 H 0.117027 10 H 0.145602 11 H 0.144311 12 H 0.145594 13 H 0.144308 14 H 0.145602 15 H 0.145593 16 H 0.144315 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048372 2 C 0.096756 3 C -0.048384 4 C -0.048374 5 C 0.096758 6 C -0.048383 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081691 2 C -0.122548 3 C 0.081678 4 C 0.081706 5 C -0.122546 6 C 0.081661 7 H -0.008560 8 H 0.004160 9 H 0.004160 10 H -0.013911 11 H -0.008574 12 H -0.013922 13 H -0.008583 14 H -0.013916 15 H -0.013928 16 H -0.008568 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059210 2 C -0.118388 3 C 0.059178 4 C 0.059210 5 C -0.118386 6 C 0.059176 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1801.6848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0616 Tot= 0.0616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4891 YY= -35.5693 ZZ= -35.6331 XY= 0.0010 XZ= -0.1663 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5919 YY= 2.3279 ZZ= 2.2641 XY= 0.0010 XZ= -0.1663 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 343.2338 YYY= -2.5154 ZZZ= 20.1573 XYY= 95.7781 XXY= -1.0056 XXZ= 5.4646 XZZ= 95.9495 YZZ= -0.8396 YYZ= 4.7561 XYZ= -0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2284.3352 YYYY= -319.2639 ZZZZ= -102.4086 XXXY= 8.1087 XXXZ= -41.7423 YYYX= 6.7724 YYYZ= 0.3378 ZZZX= -54.2867 ZZZY= 0.4766 XXYY= -377.3661 XXZZ= -337.7843 YYZZ= -70.8523 XXYZ= 0.1284 YYXZ= -12.8099 ZZXY= 2.2627 N-N= 2.251722144312D+02 E-N=-9.924922883678D+02 KE= 2.321698919146D+02 Exact polarizability: 72.760 0.003 80.944 0.001 -0.001 55.251 Approx polarizability: 124.805 0.006 140.083 0.003 -0.002 81.681 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045309 0.000033627 -0.000005536 2 6 -0.000000806 0.000002650 -0.000029062 3 6 0.000045810 -0.000038558 -0.000007798 4 6 -0.000045276 -0.000037350 -0.000008859 5 6 -0.000000090 0.000000125 -0.000030174 6 6 -0.000045700 0.000035438 -0.000005032 7 1 0.000000896 -0.000009367 0.000014623 8 1 0.000022721 -0.000000017 0.000008921 9 1 -0.000022574 0.000000548 0.000009720 10 1 0.000008357 -0.000015109 0.000000867 11 1 0.000000658 -0.000010386 0.000016495 12 1 -0.000009175 -0.000017302 0.000000247 13 1 -0.000003559 0.000011193 0.000017623 14 1 -0.000012704 0.000015984 0.000001628 15 1 0.000014545 0.000018301 0.000000876 16 1 0.000001588 0.000010222 0.000015459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045810 RMS 0.000020332 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 0.3028 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079923 -1.221795 0.186325 2 6 0 1.428106 0.002883 -0.403232 3 6 0 1.125573 1.218534 0.184576 4 6 0 -1.125205 1.218787 0.184719 5 6 0 -1.428046 0.003380 -0.403418 6 6 0 -1.080346 -1.221554 0.185908 7 1 0 1.317205 -2.146443 -0.334480 8 1 0 1.613835 0.000424 -1.478449 9 1 0 -1.613623 0.001228 -1.478663 10 1 0 -1.121565 -1.302177 1.269889 11 1 0 -1.317742 -2.145969 -0.335260 12 1 0 1.120788 -1.302080 1.270346 13 1 0 1.338726 2.147411 -0.337548 14 1 0 1.105330 1.298514 1.268255 15 1 0 -1.104945 1.298409 1.268426 16 1 0 -1.338071 2.147892 -0.337112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403084 0.000000 3 C 2.440757 1.383782 0.000000 4 C 3.289230 2.888513 2.250778 0.000000 5 C 2.852851 2.856152 2.888478 1.383775 0.000000 6 C 2.160269 2.852834 3.289394 2.440754 1.403091 7 H 1.087434 2.153283 3.410163 4.190430 3.487534 8 H 2.133156 1.091143 2.118454 3.428247 3.226258 9 H 3.394579 3.226248 3.428031 2.118453 1.091144 10 H 2.455020 3.317128 3.547044 2.744607 2.144380 11 H 2.622012 3.487387 4.190454 3.410137 2.153257 12 H 1.087758 2.144350 2.744525 3.546526 3.316967 13 H 3.419499 2.147395 1.086674 2.684411 3.500891 14 H 2.742842 2.139326 1.086815 2.481067 3.299979 15 H 3.506569 3.299875 2.481193 1.086817 2.139289 16 H 4.180368 3.501025 2.684289 1.086672 2.147423 6 7 8 9 10 6 C 0.000000 7 H 2.621922 0.000000 8 H 3.394397 2.450652 0.000000 9 H 2.133162 3.809383 3.227459 0.000000 10 H 1.087756 3.038812 4.090544 3.081481 0.000000 11 H 1.087436 2.634947 3.808942 2.450586 1.823999 12 H 2.455093 1.824004 3.081475 4.090559 2.242353 13 H 4.180412 4.293909 2.446813 3.824215 4.531727 14 H 3.507050 3.805441 3.080260 4.076913 3.423837 15 H 2.742748 4.505899 4.076991 3.080249 2.600640 16 H 3.419524 5.048942 3.824659 2.446883 3.812126 11 12 13 14 15 11 H 0.000000 12 H 3.039169 0.000000 13 H 5.048757 3.812061 0.000000 14 H 4.506330 2.600641 1.831312 0.000000 15 H 3.805369 3.422928 3.044912 2.210275 0.000000 16 H 4.293910 4.531249 2.676797 3.044479 1.831317 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4420923 3.5689185 2.2810349 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1687240207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543578533 A.U. after 12 cycles Convg = 0.3797D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D+02 8.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D+01 7.85D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-01 7.83D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-04 2.83D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.69D-08 5.99D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.07D-11 1.74D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.03D-14 3.98D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 69.51 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 -0.005644391 -0.000427137 0.000509942 2 6 -0.000063472 0.000694866 -0.000245505 3 6 0.005171496 -0.000240911 0.000194542 4 6 -0.005171069 -0.000238330 0.000193938 5 6 0.000062909 0.000692412 -0.000245898 6 6 0.005643724 -0.000426789 0.000512781 7 1 -0.000183010 0.000032021 0.000048972 8 1 0.000073867 0.000015536 0.000012470 9 1 -0.000073753 0.000016121 0.000013321 10 1 -0.000151237 -0.000049451 -0.000246385 11 1 0.000184785 0.000030894 0.000050824 12 1 0.000150303 -0.000051698 -0.000246772 13 1 0.000245674 -0.000000497 0.000006460 14 1 -0.000147292 -0.000023967 -0.000281277 15 1 0.000148841 -0.000021607 -0.000281734 16 1 -0.000247374 -0.000001466 0.000004321 ------------------------------------------------------------------- Cartesian Forces: Max 0.005644391 RMS 0.001580793 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 = 0.30270 NET REACTION COORDINATE UP TO THIS POINT = 0.30270 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056090 -1.223338 0.187177 2 6 0 1.427821 0.005911 -0.403545 3 6 0 1.146914 1.217162 0.184075 4 6 0 -1.146548 1.217428 0.184198 5 6 0 -1.427762 0.006402 -0.403728 6 6 0 -1.056510 -1.223096 0.186788 7 1 0 1.307341 -2.145468 -0.332788 8 1 0 1.616210 0.001152 -1.478247 9 1 0 -1.616013 0.001947 -1.478456 10 1 0 -1.128764 -1.304055 1.269767 11 1 0 -1.307850 -2.145017 -0.333505 12 1 0 1.127985 -1.304018 1.270202 13 1 0 1.350457 2.147941 -0.338054 14 1 0 1.097124 1.296787 1.266488 15 1 0 -1.096732 1.296742 1.266634 16 1 0 -1.349818 2.148403 -0.337684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413574 0.000000 3 C 2.442192 1.375258 0.000000 4 C 3.287699 2.905269 2.293461 0.000000 5 C 2.833894 2.855583 2.905238 1.375254 0.000000 6 C 2.112600 2.833875 3.287847 2.442185 1.413578 7 H 1.088032 2.155911 3.405901 4.194987 3.480857 8 H 2.141670 1.091100 2.112400 3.446140 3.228063 9 H 3.378727 3.228060 3.445943 2.112395 1.091099 10 H 2.439694 3.324471 3.565666 2.745297 2.146459 11 H 2.590138 3.480702 4.194997 3.405888 2.155902 12 H 1.088403 2.146449 2.745246 3.565192 3.324318 13 H 3.424623 2.144427 1.086461 2.715443 3.508419 14 H 2.741829 2.136523 1.086478 2.492330 3.290861 15 H 3.485782 3.290761 2.492431 1.086480 2.136508 16 H 4.175226 3.508545 2.715347 1.086460 2.144436 6 7 8 9 10 6 C 0.000000 7 H 2.590081 0.000000 8 H 3.378544 2.452643 0.000000 9 H 2.141684 3.803938 3.232223 0.000000 10 H 1.088402 3.034924 4.097564 3.081522 0.000000 11 H 1.088033 2.615191 3.803499 2.452617 1.819277 12 H 2.439744 1.819282 3.081527 4.097583 2.256749 13 H 4.175264 4.293628 2.445274 3.834808 4.543996 14 H 3.486215 3.801446 3.079235 4.070926 3.423298 15 H 2.741764 4.492942 4.070993 3.079231 2.600997 16 H 3.424632 5.049539 3.835217 2.445301 3.814739 11 12 13 14 15 11 H 0.000000 12 H 3.035201 0.000000 13 H 5.049366 3.814708 0.000000 14 H 4.493316 2.600990 1.833901 0.000000 15 H 3.801410 3.422475 3.047671 2.193856 0.000000 16 H 4.293627 4.543568 2.700275 3.047317 1.833907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4418847 3.5703945 2.2815052 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1930399619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545012113 A.U. after 11 cycles Convg = 0.9690D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D+02 8.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D+01 7.53D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.50D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 2.54D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.48D-08 5.41D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.95D-11 1.65D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.94D-14 3.36D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 69.03 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 -0.011342249 -0.000752382 0.000678864 2 6 -0.000220641 0.001241241 -0.000288541 3 6 0.009695929 -0.000455893 0.000113910 4 6 -0.009696390 -0.000452016 0.000110924 5 6 0.000220767 0.001240461 -0.000287146 6 6 0.011342736 -0.000753994 0.000686381 7 1 -0.000403983 0.000075212 0.000069605 8 1 0.000102349 0.000019772 0.000011344 9 1 -0.000102605 0.000019413 0.000011498 10 1 -0.000264295 -0.000066642 -0.000261956 11 1 0.000404150 0.000074902 0.000070240 12 1 0.000264439 -0.000067128 -0.000262127 13 1 0.000505575 0.000004962 -0.000019279 14 1 -0.000272273 -0.000066770 -0.000306658 15 1 0.000271783 -0.000066238 -0.000307044 16 1 -0.000505293 0.000005100 -0.000020012 ------------------------------------------------------------------- Cartesian Forces: Max 0.011342736 RMS 0.003071015 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 = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 0.60532 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031479 -1.224821 0.188084 2 6 0 1.427190 0.008669 -0.403964 3 6 0 1.167343 1.216002 0.183728 4 6 0 -1.166977 1.216277 0.183846 5 6 0 -1.427132 0.009159 -0.404144 6 6 0 -1.031898 -1.224583 0.187708 7 1 0 1.296767 -2.144193 -0.331239 8 1 0 1.618824 0.001558 -1.478030 9 1 0 -1.618634 0.002345 -1.478235 10 1 0 -1.135284 -1.305958 1.268895 11 1 0 -1.297270 -2.143746 -0.331941 12 1 0 1.134504 -1.305928 1.269326 13 1 0 1.363446 2.148212 -0.338472 14 1 0 1.089741 1.295350 1.264266 15 1 0 -1.089362 1.295314 1.264406 16 1 0 -1.362798 2.148677 -0.338117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424291 0.000000 3 C 2.444606 1.367683 0.000000 4 C 3.285146 2.921223 2.334320 0.000000 5 C 2.813931 2.854322 2.921192 1.367679 0.000000 6 C 2.063377 2.813911 3.285290 2.444597 1.424295 7 H 1.088723 2.158035 3.401890 4.198584 3.473019 8 H 2.150561 1.091051 2.107166 3.463822 3.229727 9 H 3.362388 3.229728 3.463633 2.107163 1.091051 10 H 2.422726 3.330611 3.583289 2.745906 2.147968 11 H 2.556936 3.472860 4.198588 3.401877 2.158026 12 H 1.089164 2.147959 2.745858 3.582820 3.330455 13 H 3.429987 2.141494 1.086354 2.746700 3.516701 14 H 2.740953 2.133637 1.086222 2.503265 3.282152 15 H 3.465187 3.282065 2.503372 1.086223 2.133622 16 H 4.170125 3.516818 2.746601 1.086352 2.141503 6 7 8 9 10 6 C 0.000000 7 H 2.556887 0.000000 8 H 3.362206 2.454201 0.000000 9 H 2.150576 3.797735 3.237458 0.000000 10 H 1.089163 3.029511 4.103694 3.080910 0.000000 11 H 1.088724 2.594037 3.797296 2.454175 1.814058 12 H 2.422769 1.814063 3.080917 4.103711 2.269788 13 H 4.170165 4.292929 2.443754 3.846635 4.556157 14 H 3.465600 3.797229 3.077988 4.065522 3.423092 15 H 2.740887 4.479945 4.065591 3.077983 2.601681 16 H 3.429995 5.049958 3.847024 2.443780 3.816903 11 12 13 14 15 11 H 0.000000 12 H 3.029772 0.000000 13 H 5.049787 3.816872 0.000000 14 H 4.480299 2.601668 1.836044 0.000000 15 H 3.797195 3.422290 3.051707 2.179103 0.000000 16 H 4.292928 4.555732 2.726244 3.051351 1.836049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4415244 3.5733818 2.2825039 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2419898383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547321497 A.U. after 12 cycles Convg = 0.3389D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D+02 7.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D+01 7.13D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-01 7.02D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-04 2.12D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.18D-08 4.80D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.83D-11 1.55D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.86D-14 2.55D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 68.29 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 -0.016738792 -0.000947914 0.000844809 2 6 -0.000532207 0.001594472 -0.000411346 3 6 0.013413508 -0.000597489 0.000090820 4 6 -0.013413922 -0.000592419 0.000088000 5 6 0.000532386 0.001593782 -0.000409340 6 6 0.016739122 -0.000951259 0.000853871 7 1 -0.000624550 0.000108113 0.000097474 8 1 0.000181334 0.000010143 0.000021291 9 1 -0.000181640 0.000009806 0.000021486 10 1 -0.000307264 -0.000099718 -0.000302744 11 1 0.000624956 0.000107869 0.000098115 12 1 0.000307242 -0.000100123 -0.000302924 13 1 0.000797036 0.000007341 -0.000011984 14 1 -0.000359261 -0.000075295 -0.000332421 15 1 0.000358576 -0.000074801 -0.000332452 16 1 -0.000796524 0.000007491 -0.000012655 ------------------------------------------------------------------- Cartesian Forces: Max 0.016739122 RMS 0.004409363 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 = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 0.90796 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006271 -1.226134 0.188995 2 6 0 1.426250 0.011073 -0.404487 3 6 0 1.186990 1.215026 0.183537 4 6 0 -1.186626 1.215308 0.183651 5 6 0 -1.426191 0.011562 -0.404664 6 6 0 -1.006689 -1.225901 0.188632 7 1 0 1.285393 -2.142672 -0.329717 8 1 0 1.622240 0.001545 -1.477688 9 1 0 -1.622055 0.002327 -1.477890 10 1 0 -1.140493 -1.307862 1.267276 11 1 0 -1.285889 -2.142229 -0.330410 12 1 0 1.139711 -1.307838 1.267703 13 1 0 1.378081 2.148298 -0.338564 14 1 0 1.083232 1.294283 1.261703 15 1 0 -1.082865 1.294255 1.261841 16 1 0 -1.377425 2.148766 -0.338220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435021 0.000000 3 C 2.447847 1.361073 0.000000 4 C 3.281686 2.936530 2.373616 0.000000 5 C 2.793062 2.852441 2.936499 1.361069 0.000000 6 C 2.012960 2.793043 3.281826 2.447836 1.435025 7 H 1.089501 2.159641 3.398125 4.201244 3.463962 8 H 2.159733 1.090992 2.102771 3.481809 3.231782 9 H 3.346001 3.231785 3.481625 2.102769 1.090991 10 H 2.403740 3.335049 3.599533 2.746408 2.148927 11 H 2.522500 3.463797 4.201242 3.398112 2.159633 12 H 1.089997 2.148918 2.746361 3.599066 3.334889 13 H 3.435600 2.138783 1.086324 2.778651 3.526181 14 H 2.740279 2.130840 1.086044 2.514098 3.274043 15 H 3.444974 3.273967 2.514211 1.086044 2.130824 16 H 4.165323 3.526289 2.778547 1.086323 2.138793 6 7 8 9 10 6 C 0.000000 7 H 2.522458 0.000000 8 H 3.345821 2.455396 0.000000 9 H 2.159749 3.791118 3.244296 0.000000 10 H 1.089996 3.021956 4.108779 3.079680 0.000000 11 H 1.089502 2.571282 3.790676 2.455369 1.808288 12 H 2.403776 1.808293 3.079690 4.108791 2.280204 13 H 4.165367 4.291980 2.442491 3.860579 4.568039 14 H 3.445371 3.792908 3.076681 4.061170 3.422886 15 H 2.740212 4.467009 4.061244 3.076675 2.602761 16 H 3.435607 5.050457 3.860950 2.442518 3.818643 11 12 13 14 15 11 H 0.000000 12 H 3.022202 0.000000 13 H 5.050289 3.818611 0.000000 14 H 4.467345 2.602741 1.837697 0.000000 15 H 3.792875 3.422099 3.057276 2.166097 0.000000 16 H 4.291978 4.567611 2.755506 3.056915 1.837702 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4413152 3.5773654 2.2838803 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3151377292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550395722 A.U. after 12 cycles Convg = 0.3259D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D+02 6.94D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.26D+01 6.98D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 6.46D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-04 1.89D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.86D-08 4.51D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.71D-11 1.42D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 2.36D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.34 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 -0.021463960 -0.001005204 0.000959072 2 6 -0.000947505 0.001716113 -0.000550522 3 6 0.016264688 -0.000645541 0.000138563 4 6 -0.016264975 -0.000639602 0.000136116 5 6 0.000947603 0.001715439 -0.000547982 6 6 0.021464267 -0.001010067 0.000969381 7 1 -0.000851304 0.000145603 0.000116076 8 1 0.000278314 -0.000020591 0.000036946 9 1 -0.000278639 -0.000020904 0.000037158 10 1 -0.000283999 -0.000126699 -0.000351973 11 1 0.000851798 0.000145294 0.000116668 12 1 0.000283896 -0.000127005 -0.000352093 13 1 0.001124637 -0.000000749 0.000008133 14 1 -0.000392206 -0.000063048 -0.000361526 15 1 0.000391421 -0.000062552 -0.000361482 16 1 -0.001124035 -0.000000487 0.000007465 ------------------------------------------------------------------- Cartesian Forces: Max 0.021464267 RMS 0.005531672 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 = 0.30265 NET REACTION COORDINATE UP TO THIS POINT = 1.21061 # 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 0.980638 -1.227212 0.189876 2 6 0 1.424976 0.013075 -0.405084 3 6 0 1.205976 1.214218 0.183495 4 6 0 -1.205612 1.214507 0.183607 5 6 0 -1.424917 0.013563 -0.405258 6 6 0 -0.981056 -1.226984 0.189525 7 1 0 1.273036 -2.140899 -0.328297 8 1 0 1.626417 0.001009 -1.477184 9 1 0 -1.626236 0.001787 -1.477383 10 1 0 -1.144186 -1.309745 1.264962 11 1 0 -1.273524 -2.140460 -0.328982 12 1 0 1.143401 -1.309723 1.265388 13 1 0 1.394705 2.148164 -0.338314 14 1 0 1.077751 1.293675 1.258891 15 1 0 -1.077395 1.293653 1.259027 16 1 0 -1.394040 2.148637 -0.337979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445588 0.000000 3 C 2.451815 1.355408 0.000000 4 C 3.277456 2.951269 2.411588 0.000000 5 C 2.771354 2.849894 2.951238 1.355405 0.000000 6 C 1.961694 2.771335 3.277593 2.451803 1.445593 7 H 1.090332 2.160691 3.394590 4.202914 3.453489 8 H 2.169019 1.090927 2.099167 3.500170 3.234165 9 H 3.329562 3.234169 3.499991 2.099168 1.090926 10 H 2.382750 3.337589 3.614308 2.746807 2.149323 11 H 2.486862 3.453319 4.202906 3.394578 2.160684 12 H 1.090884 2.149315 2.746759 3.613841 3.337425 13 H 3.441453 2.136348 1.086351 2.811719 3.537128 14 H 2.739908 2.128219 1.085924 2.525123 3.266715 15 H 3.425396 3.266651 2.525245 1.085925 2.128203 16 H 4.161019 3.537228 2.811612 1.086350 2.136357 6 7 8 9 10 6 C 0.000000 7 H 2.486827 0.000000 8 H 3.329384 2.456133 0.000000 9 H 2.169037 3.783818 3.252653 0.000000 10 H 1.090883 3.012018 4.112624 3.077815 0.000000 11 H 1.090332 2.546560 3.783373 2.456105 1.802075 12 H 2.382780 1.802079 3.077828 4.112632 2.287587 13 H 4.161067 4.290801 2.441514 3.876919 4.579694 14 H 3.425778 3.788615 3.075406 4.058044 3.422694 15 H 2.739841 4.454241 4.058125 3.075400 2.604261 16 H 3.441459 5.051090 3.877274 2.441541 3.819981 11 12 13 14 15 11 H 0.000000 12 H 3.012253 0.000000 13 H 5.050924 3.819948 0.000000 14 H 4.454562 2.604234 1.838933 0.000000 15 H 3.788584 3.421920 3.064795 2.155146 0.000000 16 H 4.290799 4.579263 2.788745 3.064426 1.838938 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4414649 3.5819986 2.2855423 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4135084314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554091823 A.U. after 12 cycles Convg = 0.3815D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.69D+01 6.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D+01 6.85D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-01 5.90D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-04 1.77D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.55D-08 4.49D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.58D-11 1.28D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-14 2.06D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 66.26 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 -0.025171526 -0.000903562 0.001006412 2 6 -0.001442730 0.001615370 -0.000670326 3 6 0.018290706 -0.000629282 0.000231848 4 6 -0.018290840 -0.000622776 0.000229719 5 6 0.001442644 0.001614629 -0.000667298 6 6 0.025171842 -0.000909745 0.001017470 7 1 -0.001072077 0.000184047 0.000121403 8 1 0.000379490 -0.000071039 0.000058308 9 1 -0.000379815 -0.000071320 0.000058530 10 1 -0.000199226 -0.000144429 -0.000406554 11 1 0.001072629 0.000183679 0.000121950 12 1 0.000199085 -0.000144621 -0.000406637 13 1 0.001475673 -0.000020090 0.000037910 14 1 -0.000372769 -0.000030833 -0.000385039 15 1 0.000371939 -0.000030314 -0.000384933 16 1 -0.001475028 -0.000019714 0.000037238 ------------------------------------------------------------------- Cartesian Forces: Max 0.025171842 RMS 0.006388915 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 = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 1.51327 # 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 0.954794 -1.228001 0.190695 2 6 0 1.423341 0.014654 -0.405726 3 6 0 1.224477 1.213548 0.183595 4 6 0 -1.224113 1.213843 0.183705 5 6 0 -1.423282 0.015142 -0.405897 6 6 0 -0.955211 -1.227780 0.190355 7 1 0 1.259623 -2.138873 -0.327048 8 1 0 1.631299 -0.000139 -1.476480 9 1 0 -1.631123 0.000636 -1.476677 10 1 0 -1.146254 -1.311567 1.262031 11 1 0 -1.260104 -2.138438 -0.327727 12 1 0 1.145467 -1.311546 1.262456 13 1 0 1.413646 2.147758 -0.337719 14 1 0 1.073383 1.293594 1.255900 15 1 0 -1.073036 1.293577 1.256037 16 1 0 -1.412974 2.148235 -0.337391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455832 0.000000 3 C 2.456408 1.350627 0.000000 4 C 3.272657 2.965551 2.448590 0.000000 5 C 2.748922 2.846623 2.965520 1.350624 0.000000 6 C 1.910005 2.748903 3.272793 2.456395 1.455837 7 H 1.091177 2.161175 3.391272 4.203632 3.441508 8 H 2.178251 1.090861 2.096280 3.518998 3.236796 9 H 3.313102 3.236801 3.518822 2.096282 1.090861 10 H 2.359904 3.338128 3.627617 2.747098 2.149160 11 H 2.450190 3.441333 4.203619 3.391261 2.161168 12 H 1.091791 2.149153 2.747051 3.627148 3.337960 13 H 3.447537 2.134209 1.086416 2.846375 3.549769 14 H 2.739920 2.125832 1.085853 2.536622 3.260268 15 H 3.406670 3.260215 2.536751 1.085854 2.125816 16 H 4.157423 3.549862 2.846263 1.086415 2.134218 6 7 8 9 10 6 C 0.000000 7 H 2.450160 0.000000 8 H 3.312926 2.456323 0.000000 9 H 2.178270 3.775653 3.262422 0.000000 10 H 1.091791 2.999642 4.115105 3.075304 0.000000 11 H 1.091177 2.519727 3.775205 2.456294 1.795553 12 H 2.359929 1.795557 3.075320 4.115109 2.291721 13 H 4.157475 4.289411 2.440822 3.895892 4.591211 14 H 3.407038 3.784474 3.074234 4.056238 3.422527 15 H 2.739854 4.441753 4.056326 3.074229 2.606180 16 H 3.447541 5.051948 3.896234 2.440849 3.820932 11 12 13 14 15 11 H 0.000000 12 H 2.999868 0.000000 13 H 5.051783 3.820899 0.000000 14 H 4.442059 2.606146 1.839836 0.000000 15 H 3.784446 3.421763 3.074617 2.146419 0.000000 16 H 4.289409 4.590776 2.826620 3.074241 1.839840 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4421957 3.5867938 2.2873460 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5371116131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558241304 A.U. after 12 cycles Convg = 0.4365D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.29D+01 5.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D+01 6.76D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-01 5.41D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.82D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.29D-08 4.33D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.45D-11 1.11D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.71D-14 1.82D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 65.11 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 -0.027552929 -0.000654669 0.000980274 2 6 -0.001980306 0.001340123 -0.000749475 3 6 0.019579897 -0.000582745 0.000348022 4 6 -0.019579856 -0.000575952 0.000346201 5 6 0.001980026 0.001339239 -0.000745992 6 6 0.027553197 -0.000661835 0.000991535 7 1 -0.001264730 0.000219944 0.000112761 8 1 0.000473156 -0.000137174 0.000084929 9 1 -0.000473470 -0.000137417 0.000085155 10 1 -0.000070711 -0.000150593 -0.000456001 11 1 0.001265304 0.000219526 0.000113251 12 1 0.000070584 -0.000150641 -0.000456050 13 1 0.001832094 -0.000051777 0.000073724 14 1 -0.000310295 0.000017367 -0.000400768 15 1 0.000309485 0.000017900 -0.000400612 16 1 -0.001831446 -0.000051296 0.000073046 ------------------------------------------------------------------- Cartesian Forces: Max 0.027553197 RMS 0.006941562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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 = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 1.81593 # 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 0.929002 -1.228459 0.191431 2 6 0 1.421316 0.015814 -0.406389 3 6 0 1.242740 1.212977 0.183825 4 6 0 -1.242375 1.213279 0.183933 5 6 0 -1.421257 0.016301 -0.406557 6 6 0 -0.929418 -1.228245 0.191101 7 1 0 1.245196 -2.136595 -0.326034 8 1 0 1.636846 -0.001984 -1.475534 9 1 0 -1.636673 -0.001211 -1.475729 10 1 0 -1.146686 -1.313282 1.258584 11 1 0 -1.245672 -2.136165 -0.326708 12 1 0 1.145897 -1.313261 1.259008 13 1 0 1.435287 2.146995 -0.336775 14 1 0 1.070170 1.294097 1.252773 15 1 0 -1.069832 1.294085 1.252911 16 1 0 -1.434609 2.147479 -0.336455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465598 0.000000 3 C 2.461524 1.346641 0.000000 4 C 3.267570 2.979539 2.485115 0.000000 5 C 2.725937 2.842573 2.979508 1.346638 0.000000 6 C 1.858420 2.725918 3.267705 2.461510 1.465604 7 H 1.091998 2.161097 3.388156 4.203539 3.428035 8 H 2.187249 1.090799 2.094021 3.538448 3.239606 9 H 3.296702 3.239610 3.538275 2.094024 1.090798 10 H 2.335485 3.336655 3.639568 2.747279 2.148458 11 H 2.412799 3.427854 4.203521 3.388147 2.161091 12 H 1.092683 2.148451 2.747231 3.639097 3.336483 13 H 3.453841 2.132364 1.086503 2.883200 3.564348 14 H 2.740377 2.123707 1.085823 2.548885 3.254743 15 H 3.388998 3.254700 2.549022 1.085824 2.123691 16 H 4.154789 3.564434 2.883085 1.086502 2.132373 6 7 8 9 10 6 C 0.000000 7 H 2.412774 0.000000 8 H 3.296530 2.455873 0.000000 9 H 2.187269 3.766542 3.273520 0.000000 10 H 1.092683 2.984956 4.116183 3.072146 0.000000 11 H 1.091998 2.490868 3.766091 2.455842 1.788877 12 H 2.335505 1.788882 3.072166 4.116182 2.292583 13 H 4.154845 4.287820 2.440391 3.917773 4.602747 14 H 3.389353 3.780597 3.073208 4.055804 3.422413 15 H 2.740311 4.429672 4.055899 3.073203 2.608506 16 H 3.453845 5.053193 3.918102 2.440419 3.821506 11 12 13 14 15 11 H 0.000000 12 H 2.985174 0.000000 13 H 5.053029 3.821471 0.000000 14 H 4.429964 2.608464 1.840492 0.000000 15 H 3.780573 3.421658 3.087099 2.140003 0.000000 16 H 4.287819 4.602306 2.869896 3.086717 1.840495 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4437324 3.5910663 2.2890701 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6838616252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562654178 A.U. after 12 cycles Convg = 0.4515D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.92D+01 5.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D+01 6.71D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.76D-02 5.13D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.49D-05 1.57D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.10D-08 3.99D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.32D-11 9.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.65D-14 1.65D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 63.95 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 -0.028337365 -0.000293233 0.000887227 2 6 -0.002504555 0.000958054 -0.000781232 3 6 0.020236611 -0.000536299 0.000466554 4 6 -0.020236405 -0.000529412 0.000465062 5 6 0.002504148 0.000957001 -0.000777318 6 6 0.028337483 -0.000300925 0.000898113 7 1 -0.001400904 0.000249457 0.000091450 8 1 0.000549811 -0.000212812 0.000115227 9 1 -0.000550111 -0.000213010 0.000115457 10 1 0.000077021 -0.000144424 -0.000489763 11 1 0.001401464 0.000249015 0.000091855 12 1 -0.000077103 -0.000144284 -0.000489782 13 1 0.002172507 -0.000096819 0.000111853 14 1 -0.000215251 0.000076705 -0.000408037 15 1 0.000214536 0.000077227 -0.000407842 16 1 -0.002171888 -0.000096242 0.000111176 ------------------------------------------------------------------- Cartesian Forces: Max 0.028337483 RMS 0.007156955 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 = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 2.11859 # 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 0.903604 -1.228552 0.192064 2 6 0 1.418879 0.016572 -0.407059 3 6 0 1.261104 1.212460 0.184178 4 6 0 -1.260739 1.212767 0.184285 5 6 0 -1.418821 0.017058 -0.407222 6 6 0 -0.904021 -1.228345 0.191744 7 1 0 1.229925 -2.134066 -0.325311 8 1 0 1.643042 -0.004618 -1.474306 9 1 0 -1.642872 -0.003847 -1.474498 10 1 0 -1.145550 -1.314842 1.254739 11 1 0 -1.230395 -2.133640 -0.325982 12 1 0 1.144760 -1.314818 1.255163 13 1 0 1.460145 2.145755 -0.335479 14 1 0 1.068182 1.295256 1.249517 15 1 0 -1.067851 1.295249 1.249657 16 1 0 -1.459459 2.146245 -0.335166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474717 0.000000 3 C 2.467064 1.343354 0.000000 4 C 3.262588 2.993480 2.521842 0.000000 5 C 2.702655 2.837700 2.993449 1.343351 0.000000 6 C 1.807625 2.702637 3.262721 2.467049 1.474723 7 H 1.092757 2.160470 3.385230 4.202902 3.413195 8 H 2.195808 1.090740 2.092300 3.558777 3.242552 9 H 3.280529 3.242555 3.558607 2.092304 1.090739 10 H 2.309926 3.333247 3.650389 2.747353 2.147266 11 H 2.375185 3.413009 4.202881 3.385222 2.160464 12 H 1.093516 2.147259 2.747303 3.649916 3.333071 13 H 3.460345 2.130785 1.086600 2.922983 3.581193 14 H 2.741331 2.121854 1.085828 2.562302 3.250193 15 H 3.372641 3.250161 2.562446 1.085829 2.121839 16 H 4.153467 3.581271 2.922864 1.086600 2.130793 6 7 8 9 10 6 C 0.000000 7 H 2.375164 0.000000 8 H 3.280360 2.454669 0.000000 9 H 2.195827 3.756518 3.285914 0.000000 10 H 1.093516 2.968261 4.115899 3.068350 0.000000 11 H 1.092757 2.460320 3.756064 2.454637 1.782220 12 H 2.309943 1.782224 3.068372 4.115894 2.290310 13 H 4.153528 4.286020 2.440180 3.942951 4.614561 14 H 3.372985 3.777101 3.072352 4.056814 3.422462 15 H 2.741268 4.418201 4.056916 3.072347 2.611253 16 H 3.460347 5.055091 3.943268 2.440208 3.821709 11 12 13 14 15 11 H 0.000000 12 H 2.968475 0.000000 13 H 5.054929 3.821671 0.000000 14 H 4.418481 2.611203 1.840978 0.000000 15 H 3.777080 3.421714 3.102705 2.136032 0.000000 16 H 4.286020 4.614115 2.919604 3.102317 1.840981 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4463008 3.5938272 2.2903748 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8479558698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.567122653 A.U. after 12 cycles Convg = 0.4395D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.60D+01 5.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D+01 6.71D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.52D-02 5.59D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.18D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.96D-08 3.63D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.21D-11 9.42D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-14 1.66D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 62.84 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 -0.027305734 0.000130925 0.000741556 2 6 -0.002937538 0.000543343 -0.000770441 3 6 0.020357362 -0.000512142 0.000570848 4 6 -0.020357049 -0.000505248 0.000569726 5 6 0.002937095 0.000542160 -0.000766133 6 6 0.027305669 0.000123218 0.000751472 7 1 -0.001450490 0.000268610 0.000060131 8 1 0.000601600 -0.000289885 0.000146258 9 1 -0.000601885 -0.000290035 0.000146497 10 1 0.000215048 -0.000126890 -0.000497246 11 1 0.001451014 0.000268186 0.000060404 12 1 -0.000215091 -0.000126523 -0.000497243 13 1 0.002472824 -0.000156059 0.000148558 14 1 -0.000094570 0.000142613 -0.000406254 15 1 0.000094007 0.000143115 -0.000406026 16 1 -0.002472263 -0.000155388 0.000147893 ------------------------------------------------------------------- Cartesian Forces: Max 0.027305734 RMS 0.007011891 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= -0.0008136079 Current lowest Hessian eigenvalue = 0.0003869131 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 = 0.30265 NET REACTION COORDINATE UP TO THIS POINT = 2.42124 # 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 0.879095 -1.228246 0.192585 2 6 0 1.416027 0.016960 -0.407732 3 6 0 1.280036 1.211941 0.184652 4 6 0 -1.279670 1.212255 0.184759 5 6 0 -1.415970 0.017444 -0.407892 6 6 0 -0.879512 -1.228046 0.192274 7 1 0 1.214135 -2.131285 -0.324941 8 1 0 1.649901 -0.008152 -1.472753 9 1 0 -1.649734 -0.007383 -1.472943 10 1 0 -1.143019 -1.316199 1.250650 11 1 0 -1.214599 -2.130863 -0.325609 12 1 0 1.142227 -1.316169 1.251074 13 1 0 1.488962 2.143849 -0.333823 14 1 0 1.067602 1.297186 1.246121 15 1 0 -1.067277 1.297185 1.246262 16 1 0 -1.488271 2.144347 -0.333516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482975 0.000000 3 C 2.472919 1.340669 0.000000 4 C 3.258278 3.007750 2.559706 0.000000 5 C 2.679485 2.831997 3.007719 1.340666 0.000000 6 C 1.758608 2.679468 3.258411 2.472904 1.482981 7 H 1.093419 2.159299 3.382483 4.202157 3.397260 8 H 2.203661 1.090686 2.091033 3.580381 3.245635 9 H 3.264884 3.245637 3.580212 2.091038 1.090686 10 H 2.283897 3.328102 3.660470 2.747340 2.145663 11 H 2.338119 3.397070 4.202132 3.382477 2.159293 12 H 1.094243 2.145655 2.747288 3.659993 3.327922 13 H 3.466997 2.129423 1.086701 2.966836 3.600793 14 H 2.742859 2.120285 1.085869 2.577478 3.246788 15 H 3.358035 3.246764 2.577627 1.085870 2.120271 16 H 4.153984 3.600865 2.966715 1.086700 2.129430 6 7 8 9 10 6 C 0.000000 7 H 2.338100 0.000000 8 H 3.264718 2.452561 0.000000 9 H 2.203680 3.745746 3.299635 0.000000 10 H 1.094243 2.950090 4.114403 3.063938 0.000000 11 H 1.093419 2.428735 3.745290 2.452526 1.775780 12 H 2.283912 1.775784 3.063964 4.114394 2.285247 13 H 4.154049 4.283968 2.440118 3.972003 4.627074 14 H 3.358370 3.774139 3.071686 4.059449 3.422959 15 H 2.742798 4.407713 4.059558 3.071682 2.614485 16 H 3.466998 5.058073 3.972308 2.440144 3.821539 11 12 13 14 15 11 H 0.000000 12 H 2.950303 0.000000 13 H 5.057912 3.821498 0.000000 14 H 4.407982 2.614425 1.841360 0.000000 15 H 3.774122 3.422215 3.122158 2.134880 0.000000 16 H 4.283967 4.626620 2.977232 3.121766 1.841363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4501365 3.5935952 2.2907301 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0170788087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571429523 A.U. after 11 cycles Convg = 0.6453D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D+01 5.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D+01 7.07D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.28D-02 5.96D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.87D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.84D-08 3.51D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.12D-11 9.64D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.59D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 61.81 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 -0.024347789 0.000556260 0.000563388 2 6 -0.003177008 0.000170436 -0.000729991 3 6 0.020017577 -0.000522506 0.000647993 4 6 -0.020017233 -0.000515619 0.000647294 5 6 0.003176586 0.000169236 -0.000725357 6 6 0.024347610 0.000549014 0.000571723 7 1 -0.001386893 0.000273502 0.000022703 8 1 0.000621813 -0.000357939 0.000173472 9 1 -0.000622077 -0.000358037 0.000173721 10 1 0.000311681 -0.000099879 -0.000469521 11 1 0.001387372 0.000273145 0.000022785 12 1 -0.000311723 -0.000099268 -0.000469487 13 1 0.002705134 -0.000229809 0.000180166 14 1 0.000049365 0.000210007 -0.000394333 15 1 -0.000049757 0.000210508 -0.000394080 16 1 -0.002704656 -0.000229050 0.000179522 ------------------------------------------------------------------- Cartesian Forces: Max 0.024347789 RMS 0.006506245 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 = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 2.72385 # 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 0.856252 -1.227508 0.192987 2 6 0 1.412817 0.017022 -0.408425 3 6 0 1.300163 1.211358 0.185257 4 6 0 -1.299798 1.211679 0.185363 5 6 0 -1.412759 0.017506 -0.408580 6 6 0 -0.856669 -1.227315 0.192683 7 1 0 1.198417 -2.128262 -0.324989 8 1 0 1.657455 -0.012699 -1.470853 9 1 0 -1.657291 -0.011930 -1.471039 10 1 0 -1.139441 -1.317289 1.246520 11 1 0 -1.198875 -2.127843 -0.325658 12 1 0 1.138648 -1.317250 1.246945 13 1 0 1.522772 2.140998 -0.331800 14 1 0 1.068860 1.300062 1.242571 15 1 0 -1.068539 1.300067 1.242714 16 1 0 -1.522075 2.141505 -0.331500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490072 0.000000 3 C 2.478948 1.338501 0.000000 4 C 3.255494 3.022923 2.599961 0.000000 5 C 2.657133 2.825576 3.022891 1.338498 0.000000 6 C 1.712922 2.657117 3.255627 2.478933 1.490078 7 H 1.093953 2.157585 3.379905 4.201992 3.380761 8 H 2.210441 1.090635 2.090137 3.603817 3.248931 9 H 3.250310 3.248931 3.603649 2.090141 1.090634 10 H 2.258492 3.321634 3.670423 2.747261 2.143767 11 H 2.302855 3.380567 4.201962 3.379901 2.157578 12 H 1.094819 2.143758 2.747203 3.669939 3.321448 13 H 3.473684 2.128200 1.086800 3.016287 3.623873 14 H 2.745076 2.119029 1.085947 2.595388 3.244947 15 H 3.345951 3.244933 2.595542 1.085948 2.119014 16 H 4.157136 3.623939 3.016163 1.086799 2.128207 6 7 8 9 10 6 C 0.000000 7 H 2.302839 0.000000 8 H 3.250149 2.449352 0.000000 9 H 2.210459 3.734616 3.314747 0.000000 10 H 1.094819 2.931365 4.112019 3.058964 0.000000 11 H 1.093952 2.397292 3.734157 2.449312 1.769823 12 H 2.258506 1.769827 3.058993 4.112004 2.278090 13 H 4.157206 4.281569 2.440080 4.005717 4.640929 14 H 3.346277 3.771927 3.071230 4.064100 3.424491 15 H 2.745017 4.398889 4.064216 3.071225 2.618319 16 H 3.473684 5.062808 4.006012 2.440106 3.820970 11 12 13 14 15 11 H 0.000000 12 H 2.931579 0.000000 13 H 5.062648 3.820925 0.000000 14 H 4.399147 2.618246 1.841698 0.000000 15 H 3.771915 3.423747 3.146610 2.137399 0.000000 16 H 4.281568 4.640466 3.044847 3.146215 1.841701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4554864 3.5881034 2.2893006 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1674655870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575369950 A.U. after 11 cycles Convg = 0.3004D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.12D+01 5.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D+01 7.15D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.04D-02 6.21D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.57D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.71D-08 3.51D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.04D-11 9.71D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-14 1.61D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 60.90 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 -0.019609310 0.000909790 0.000380124 2 6 -0.003100044 -0.000089755 -0.000678128 3 6 0.019267612 -0.000567712 0.000686418 4 6 -0.019267294 -0.000560859 0.000686189 5 6 0.003099640 -0.000090804 -0.000673290 6 6 0.019609138 0.000903390 0.000386288 7 1 -0.001196178 0.000260909 -0.000014776 8 1 0.000605160 -0.000403519 0.000190400 9 1 -0.000605394 -0.000403553 0.000190658 10 1 0.000338175 -0.000065268 -0.000402775 11 1 0.001196621 0.000260661 -0.000014945 12 1 -0.000338259 -0.000064431 -0.000402683 13 1 0.002835813 -0.000316536 0.000203389 14 1 0.000216471 0.000271432 -0.000369956 15 1 -0.000216713 0.000271964 -0.000369685 16 1 -0.002835437 -0.000315707 0.000202773 ------------------------------------------------------------------- Cartesian Forces: Max 0.019609310 RMS 0.005694931 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 = 0.30249 NET REACTION COORDINATE UP TO THIS POINT = 3.02634 # 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 0.836307 -1.226326 0.193272 2 6 0 1.409456 0.016836 -0.409172 3 6 0 1.322220 1.210631 0.186006 4 6 0 -1.321854 1.210960 0.186112 5 6 0 -1.409399 0.017319 -0.409322 6 6 0 -0.836724 -1.226140 0.192974 7 1 0 1.183815 -2.125042 -0.325495 8 1 0 1.665687 -0.018293 -1.468646 9 1 0 -1.665526 -0.017524 -1.468829 10 1 0 -1.135461 -1.317992 1.242643 11 1 0 -1.184267 -2.124626 -0.326169 12 1 0 1.134666 -1.317940 1.243070 13 1 0 1.562695 2.136821 -0.329437 14 1 0 1.072774 1.304090 1.238903 15 1 0 -1.072456 1.304103 1.239049 16 1 0 -1.561993 2.137340 -0.329146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495624 0.000000 3 C 2.484939 1.336785 0.000000 4 C 3.255468 3.039794 2.644073 0.000000 5 C 2.636848 2.818855 3.039762 1.336782 0.000000 6 C 1.673031 2.636834 3.255602 2.484926 1.495630 7 H 1.094337 2.155356 3.377500 4.203454 3.364743 8 H 2.215669 1.090584 2.089521 3.629695 3.252628 9 H 3.237738 3.252624 3.629527 2.089525 1.090583 10 H 2.235498 3.314644 3.681116 2.747108 2.141749 11 H 2.271449 3.364543 4.203420 3.377498 2.155348 12 H 1.095211 2.141738 2.747041 3.680623 3.314450 13 H 3.480176 2.127011 1.086894 3.073049 3.651303 14 H 2.748139 2.118143 1.086070 2.617496 3.245552 15 H 3.337678 3.245548 2.617653 1.086071 2.118129 16 H 4.164014 3.651363 3.072923 1.086893 2.127017 6 7 8 9 10 6 C 0.000000 7 H 2.271434 0.000000 8 H 3.237582 2.444869 0.000000 9 H 2.215684 3.723921 3.331213 0.000000 10 H 1.095211 2.913663 4.109348 3.053567 0.000000 11 H 1.094336 2.368082 3.723457 2.444823 1.764713 12 H 2.235510 1.764717 3.053599 4.109325 2.270127 13 H 4.164089 4.278673 2.439861 4.044852 4.656954 14 H 3.337996 3.770759 3.071004 4.071457 3.428066 15 H 2.748085 4.392903 4.071581 3.070999 2.622854 16 H 3.480176 5.070244 4.045137 2.439884 3.819918 11 12 13 14 15 11 H 0.000000 12 H 2.913881 0.000000 13 H 5.070083 3.819865 0.000000 14 H 4.393151 2.622764 1.842051 0.000000 15 H 3.770754 3.427319 3.177671 2.145231 0.000000 16 H 4.278672 4.656479 3.124688 3.177276 1.842055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4625401 3.5740683 2.2848373 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2571188855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.578796781 A.U. after 11 cycles Convg = 0.5449D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.95D+01 5.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D+01 6.91D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.78D-02 6.34D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.25D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.55D-08 3.54D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.95D-11 9.58D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-14 1.40D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 60.14 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 -0.013765125 0.001115743 0.000226162 2 6 -0.002591949 -0.000182169 -0.000634281 3 6 0.018142015 -0.000634357 0.000674491 4 6 -0.018141751 -0.000627659 0.000674739 5 6 0.002591557 -0.000182887 -0.000629415 6 6 0.013765036 0.001110428 0.000229741 7 1 -0.000895864 0.000229925 -0.000042616 8 1 0.000550098 -0.000411537 0.000188738 9 1 -0.000550297 -0.000411485 0.000189005 10 1 0.000283410 -0.000025169 -0.000303230 11 1 0.000896296 0.000229806 -0.000043072 12 1 -0.000283553 -0.000024155 -0.000303041 13 1 0.002827277 -0.000409312 0.000215716 14 1 0.000403095 0.000315342 -0.000329180 15 1 -0.000403229 0.000315930 -0.000328896 16 1 -0.002827015 -0.000408444 0.000215140 ------------------------------------------------------------------- Cartesian Forces: Max 0.018142015 RMS 0.004734687 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 = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 3.32858 # 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 0.820830 -1.224760 0.193467 2 6 0 1.406475 0.016536 -0.410029 3 6 0 1.346667 1.209686 0.186899 4 6 0 -1.346300 1.210024 0.187006 5 6 0 -1.406419 0.017018 -0.410171 6 6 0 -0.821247 -1.224581 0.193172 7 1 0 1.171876 -2.121775 -0.326366 8 1 0 1.674344 -0.024676 -1.466344 9 1 0 -1.674186 -0.023905 -1.466522 10 1 0 -1.132036 -1.318108 1.239405 11 1 0 -1.172321 -2.121359 -0.327049 12 1 0 1.131237 -1.318038 1.239835 13 1 0 1.608927 2.130981 -0.326860 14 1 0 1.080550 1.309326 1.235314 15 1 0 -1.080234 1.309348 1.235464 16 1 0 -1.608221 2.131513 -0.326576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499335 0.000000 3 C 2.490597 1.335480 0.000000 4 C 3.259550 3.059189 2.692967 0.000000 5 C 2.620501 2.812894 3.059155 1.335477 0.000000 6 C 1.642077 2.620490 3.259685 2.490587 1.499339 7 H 1.094575 2.152768 3.375296 4.207808 3.350979 8 H 2.218933 1.090529 2.089075 3.658189 3.257045 9 H 3.228424 3.257037 3.658019 2.089078 1.090528 10 H 2.217291 3.308465 3.693437 2.746799 2.139848 11 H 2.246659 3.350771 4.207767 3.375298 2.152758 12 H 1.095417 2.139835 2.746720 3.692930 3.308261 13 H 3.486092 2.125743 1.086975 3.137768 3.683489 14 H 2.752179 2.117708 1.086241 2.645451 3.250030 15 H 3.334892 3.250036 2.645613 1.086242 2.117695 16 H 4.175560 3.683543 3.137640 1.086974 2.125748 6 7 8 9 10 6 C 0.000000 7 H 2.246645 0.000000 8 H 3.228273 2.439231 0.000000 9 H 2.218945 3.714981 3.348531 0.000000 10 H 1.095417 2.899228 4.107287 3.048103 0.000000 11 H 1.094575 2.344197 3.714509 2.439177 1.760856 12 H 2.217302 1.760860 3.048139 4.107256 2.263273 13 H 4.175641 4.275154 2.439172 4.089156 4.675711 14 H 3.335203 3.770893 3.071010 4.082401 3.434962 15 H 2.752135 4.391346 4.082535 3.071006 2.627970 16 H 3.486092 5.081279 4.089433 2.439191 3.818237 11 12 13 14 15 11 H 0.000000 12 H 2.899453 0.000000 13 H 5.081116 3.818174 0.000000 14 H 4.391584 2.627857 1.842467 0.000000 15 H 3.770899 3.434208 3.216757 2.160784 0.000000 16 H 4.275153 4.675220 3.217149 3.216362 1.842470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4712111 3.5479457 2.2759196 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2277723894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.581679660 A.U. after 11 cycles Convg = 0.5248D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.83D+01 5.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D+01 6.71D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.50D-02 6.32D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.36D-08 3.58D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.84D-11 9.29D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-14 1.57D-08. Inverted reduced A of dimension 264 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 -0.008192981 0.001138689 0.000131795 2 6 -0.001650223 -0.000108139 -0.000607031 3 6 0.016698932 -0.000699287 0.000607495 4 6 -0.016698720 -0.000692924 0.000608178 5 6 0.001649854 -0.000108358 -0.000602355 6 6 0.008193007 0.001134415 0.000132853 7 1 -0.000559146 0.000185294 -0.000049423 8 1 0.000464988 -0.000373800 0.000160919 9 1 -0.000465155 -0.000373652 0.000161178 10 1 0.000175655 0.000016388 -0.000193071 11 1 0.000559584 0.000185293 -0.000050152 12 1 -0.000175858 0.000017514 -0.000192771 13 1 0.002656223 -0.000488256 0.000214610 14 1 0.000590630 0.000326797 -0.000268302 15 1 -0.000590711 0.000327434 -0.000268020 16 1 -0.002656077 -0.000487409 0.000214099 ------------------------------------------------------------------- Cartesian Forces: Max 0.016698932 RMS 0.003872478 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 = 0.30194 NET REACTION COORDINATE UP TO THIS POINT = 3.63052 # 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 0.810606 -1.222963 0.193625 2 6 0 1.404684 0.016290 -0.411034 3 6 0 1.373110 1.208478 0.187892 4 6 0 -1.372744 1.208827 0.188000 5 6 0 -1.404628 0.016772 -0.411169 6 6 0 -0.811023 -1.222791 0.193330 7 1 0 1.163775 -2.118714 -0.327243 8 1 0 1.682834 -0.031156 -1.464369 9 1 0 -1.682679 -0.030381 -1.464543 10 1 0 -1.129936 -1.317424 1.237097 11 1 0 -1.164212 -2.118298 -0.327943 12 1 0 1.129132 -1.317331 1.237533 13 1 0 1.659306 2.123542 -0.324317 14 1 0 1.093163 1.315352 1.232203 15 1 0 -1.092849 1.315387 1.232358 16 1 0 -1.658598 2.124090 -0.324042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501429 0.000000 3 C 2.495666 1.334549 0.000000 4 C 3.268126 3.081410 2.745854 0.000000 5 C 2.609594 2.809312 3.081374 1.334546 0.000000 6 C 1.621630 2.609585 3.268262 2.495660 1.501433 7 H 1.094716 2.150187 3.373336 4.215677 3.341264 8 H 2.220389 1.090474 2.088680 3.688419 3.262506 9 H 3.223079 3.262494 3.688246 2.088682 1.090473 10 H 2.205325 3.304455 3.707594 2.746179 2.138297 11 H 2.230149 3.341047 4.215629 3.373343 2.150175 12 H 1.095495 2.138281 2.746085 3.707071 3.304238 13 H 3.491082 2.124350 1.087018 3.208193 3.719370 14 H 2.757086 2.117742 1.086452 2.680000 3.259745 15 H 3.338462 3.259763 2.680167 1.086453 2.117731 16 H 4.191385 3.719419 3.208064 1.087018 2.124354 6 7 8 9 10 6 C 0.000000 7 H 2.230136 0.000000 8 H 3.222931 2.433183 0.000000 9 H 2.220398 3.709028 3.365512 0.000000 10 H 1.095495 2.889695 4.106589 3.043166 0.000000 11 H 1.094715 2.327987 3.708544 2.433119 1.758386 12 H 2.205335 1.758391 3.043206 4.106548 2.259068 13 H 4.191471 4.271101 2.437826 4.136225 4.696609 14 H 3.338765 3.772223 3.071204 4.097405 3.445824 15 H 2.757054 4.395197 4.097551 3.071199 2.633076 16 H 3.491084 5.095801 4.136495 2.437840 3.815843 11 12 13 14 15 11 H 0.000000 12 H 2.889929 0.000000 13 H 5.095633 3.815766 0.000000 14 H 4.395423 2.632934 1.842944 0.000000 15 H 3.772244 3.445058 3.263543 2.186012 0.000000 16 H 4.271099 4.696098 3.317904 3.263149 1.842948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4810034 3.5087455 2.2620212 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0399559049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.584107619 A.U. after 11 cycles Convg = 0.4391D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.74D+01 5.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D+01 6.62D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.21D-02 6.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 3.58D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.73D-11 8.95D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-14 1.60D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.18 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 -0.004258583 0.001050813 0.000096277 2 6 -0.000518317 0.000032728 -0.000582383 3 6 0.015068720 -0.000750325 0.000506171 4 6 -0.015068537 -0.000744484 0.000507196 5 6 0.000518006 0.000033044 -0.000578111 6 6 0.004258697 0.001047291 0.000095412 7 1 -0.000292016 0.000138981 -0.000032643 8 1 0.000370613 -0.000304022 0.000109880 9 1 -0.000370755 -0.000303790 0.000110123 10 1 0.000077523 0.000053132 -0.000104018 11 1 0.000292464 0.000139054 -0.000033575 12 1 -0.000077777 0.000054314 -0.000103629 13 1 0.002352735 -0.000520889 0.000196649 14 1 0.000742085 0.000296808 -0.000191926 15 1 -0.000742161 0.000297464 -0.000191659 16 1 -0.002352696 -0.000520121 0.000196235 ------------------------------------------------------------------- Cartesian Forces: Max 0.015068720 RMS 0.003257164 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 = 0.30198 NET REACTION COORDINATE UP TO THIS POINT = 3.93250 # 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 0.804606 -1.221028 0.193792 2 6 0 1.404646 0.016183 -0.412181 3 6 0 1.400622 1.206994 0.188917 4 6 0 -1.400255 1.207353 0.189028 5 6 0 -1.404591 0.016666 -0.412309 6 6 0 -0.805022 -1.220862 0.193494 7 1 0 1.159087 -2.116037 -0.327671 8 1 0 1.690562 -0.037054 -1.463116 9 1 0 -1.690410 -0.036273 -1.463284 10 1 0 -1.129054 -1.315855 1.235679 11 1 0 -1.159513 -2.115618 -0.328395 12 1 0 1.128244 -1.315734 1.236125 13 1 0 1.710349 2.115065 -0.322036 14 1 0 1.110632 1.321316 1.229944 15 1 0 -1.110320 1.321366 1.230105 16 1 0 -1.709639 2.115629 -0.321768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502645 0.000000 3 C 2.500110 1.333929 0.000000 4 C 3.280010 3.106092 2.800877 0.000000 5 C 2.603803 2.809236 3.106054 1.333926 0.000000 6 C 1.609628 2.603796 3.280148 2.500110 1.502649 7 H 1.094816 2.147976 3.371607 4.226362 3.335870 8 H 2.220823 1.090434 2.088285 3.719043 3.269106 9 H 3.220969 3.269088 3.718865 2.088284 1.090433 10 H 2.198536 3.302939 3.722867 2.745106 2.137147 11 H 2.220525 3.335642 4.226305 3.371620 2.147962 12 H 1.095522 2.137128 2.744993 3.722323 3.302707 13 H 3.495134 2.122943 1.087013 3.280394 3.756897 14 H 2.762386 2.118110 1.086692 2.720487 3.274973 15 H 3.347334 3.275005 2.720658 1.086693 2.118102 16 H 4.209573 3.756942 3.280265 1.087012 2.122945 6 7 8 9 10 6 C 0.000000 7 H 2.220513 0.000000 8 H 3.220822 2.427729 0.000000 9 H 2.220827 3.706031 3.380972 0.000000 10 H 1.095523 2.884432 4.107196 3.039219 0.000000 11 H 1.094815 2.318600 3.705529 2.427653 1.756951 12 H 2.198545 1.756956 3.039264 4.107144 2.257298 13 H 4.209664 4.266866 2.435996 4.182806 4.718039 14 H 3.347630 3.774110 3.071491 4.116110 3.459898 15 H 2.762370 4.403704 4.116270 3.071487 2.637293 16 H 3.495139 5.112399 4.183071 2.436004 3.812847 11 12 13 14 15 11 H 0.000000 12 H 2.884678 0.000000 13 H 5.112224 3.812754 0.000000 14 H 4.403918 2.637116 1.843458 0.000000 15 H 3.774149 3.459118 3.315912 2.220952 0.000000 16 H 4.266865 4.717506 3.419988 3.315519 1.843461 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4915511 3.4594449 2.2441821 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7115992300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.586195194 A.U. after 11 cycles Convg = 0.3495D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.68D+01 5.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.88D+00 6.50D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.93D-02 6.03D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.40D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.98D-08 3.53D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.63D-11 8.90D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-14 1.58D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.97 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 -0.002122028 0.000980522 0.000088287 2 6 0.000450783 0.000126152 -0.000545144 3 6 0.013405111 -0.000800680 0.000409116 4 6 -0.013404939 -0.000795465 0.000410396 5 6 -0.000451042 0.000126905 -0.000541418 6 6 0.002122212 0.000977434 0.000086207 7 1 -0.000140252 0.000102266 -0.000004521 8 1 0.000284416 -0.000231314 0.000053756 9 1 -0.000284543 -0.000231031 0.000053979 10 1 0.000026622 0.000081005 -0.000049837 11 1 0.000140701 0.000102371 -0.000005581 12 1 -0.000026914 0.000082208 -0.000049395 13 1 0.001997713 -0.000495364 0.000164346 14 1 0.000829947 0.000234538 -0.000117239 15 1 -0.000830036 0.000235171 -0.000116995 16 1 -0.001997751 -0.000494718 0.000164043 ------------------------------------------------------------------- Cartesian Forces: Max 0.013405111 RMS 0.002826080 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 = 0.30231 NET REACTION COORDINATE UP TO THIS POINT = 4.23481 # 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 0.801112 -1.218879 0.193985 2 6 0 1.406367 0.016174 -0.413448 3 6 0 1.428568 1.205196 0.189941 4 6 0 -1.428201 1.205566 0.190055 5 6 0 -1.406312 0.016660 -0.413568 6 6 0 -0.801528 -1.218720 0.193681 7 1 0 1.156427 -2.113715 -0.327403 8 1 0 1.697224 -0.042154 -1.462741 9 1 0 -1.697075 -0.041365 -1.462903 10 1 0 -1.128740 -1.313415 1.234918 11 1 0 -1.156841 -2.113293 -0.328155 12 1 0 1.127922 -1.313262 1.235375 13 1 0 1.759729 2.106161 -0.320078 14 1 0 1.132292 1.326415 1.228682 15 1 0 -1.131982 1.326480 1.228850 16 1 0 -1.759018 2.106741 -0.319816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503551 0.000000 3 C 2.503969 1.333546 0.000000 4 C 3.293598 3.132673 2.856769 0.000000 5 C 2.601615 2.812679 3.132633 1.333544 0.000000 6 C 1.602640 2.601609 3.293739 2.503976 1.503555 7 H 1.094908 2.146230 3.369997 4.238595 3.333699 8 H 2.220910 1.090420 2.087921 3.749243 3.276608 9 H 3.220676 3.276586 3.749060 2.087918 1.090419 10 H 2.194723 3.303284 3.738343 2.743480 2.136270 11 H 2.214991 3.333458 4.238530 3.370016 2.146213 12 H 1.095539 2.136247 2.743347 3.737774 3.303036 13 H 3.498443 2.121704 1.086979 3.351746 3.794545 14 H 2.767454 2.118594 1.086949 2.765768 3.294990 15 H 3.359561 3.295035 2.765946 1.086950 2.118589 16 H 4.228239 3.794588 3.351618 1.086979 2.121705 6 7 8 9 10 6 C 0.000000 7 H 2.214979 0.000000 8 H 3.220529 2.423390 0.000000 9 H 2.220910 3.704925 3.394299 0.000000 10 H 1.095540 2.881547 4.108472 3.036339 0.000000 11 H 1.094907 2.313268 3.704402 2.423303 1.756072 12 H 2.194731 1.756078 3.036388 4.108410 2.256662 13 H 4.228336 4.262790 2.434100 4.226986 4.738646 14 H 3.359851 3.775775 3.071789 4.137725 3.475775 15 H 2.767456 4.415164 4.137901 3.071785 2.639904 16 H 3.498451 5.129534 4.227249 2.434100 3.809451 11 12 13 14 15 11 H 0.000000 12 H 2.881808 0.000000 13 H 5.129351 3.809340 0.000000 14 H 4.415367 2.639689 1.844001 0.000000 15 H 3.775834 3.474974 3.371805 2.264274 0.000000 16 H 4.262790 4.738087 3.518747 3.371413 1.844003 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5031094 3.4041040 2.2240015 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2935511136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.588014288 A.U. after 11 cycles Convg = 0.2812D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.63D+01 5.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.68D+00 6.36D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.70D-02 5.89D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.21D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.85D-08 3.44D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.54D-11 9.26D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-14 1.59D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.86 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 -0.001108570 0.000972873 0.000087487 2 6 0.001084276 0.000154720 -0.000503265 3 6 0.011809769 -0.000860969 0.000334966 4 6 -0.011809607 -0.000856431 0.000336445 5 6 -0.001084506 0.000155761 -0.000500130 6 6 0.001108803 0.000970010 0.000084649 7 1 -0.000072540 0.000078036 0.000021843 8 1 0.000209626 -0.000172175 0.000008231 9 1 -0.000209746 -0.000171867 0.000008430 10 1 0.000012114 0.000100692 -0.000020757 11 1 0.000072985 0.000078144 0.000020702 12 1 -0.000012435 0.000101898 -0.000020285 13 1 0.001660954 -0.000436143 0.000128661 14 1 0.000856455 0.000160253 -0.000057834 15 1 -0.000856550 0.000160816 -0.000057618 16 1 -0.001661029 -0.000435619 0.000128474 ------------------------------------------------------------------- Cartesian Forces: Max 0.011809769 RMS 0.002481391 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 = 0.30252 NET REACTION COORDINATE UP TO THIS POINT = 4.53733 # 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 0.798932 -1.216389 0.194214 2 6 0 1.409512 0.016199 -0.414834 3 6 0 1.456652 1.203027 0.190960 4 6 0 -1.456284 1.203408 0.191078 5 6 0 -1.409458 0.016687 -0.414947 6 6 0 -0.799348 -1.216237 0.193903 7 1 0 1.154692 -2.111617 -0.326386 8 1 0 1.702653 -0.046509 -1.463249 9 1 0 -1.702507 -0.045710 -1.463405 10 1 0 -1.128500 -1.310115 1.234618 11 1 0 -1.155093 -2.111192 -0.327174 12 1 0 1.127672 -1.309925 1.235090 13 1 0 1.806622 2.097192 -0.318385 14 1 0 1.157346 1.330144 1.228396 15 1 0 -1.157038 1.330225 1.228569 16 1 0 -1.805913 2.097786 -0.318126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504334 0.000000 3 C 2.507226 1.333331 0.000000 4 C 3.307783 3.160598 2.912935 0.000000 5 C 2.601642 2.818969 3.160555 1.333329 0.000000 6 C 1.598280 2.601638 3.307927 2.507240 1.504339 7 H 1.094999 2.144845 3.368337 4.251395 3.333525 8 H 2.220927 1.090430 2.087646 3.778620 3.284534 9 H 3.221086 3.284508 3.778433 2.087639 1.090430 10 H 2.192309 3.304740 3.753414 2.741207 2.135510 11 H 2.211500 3.333268 4.251320 3.368364 2.144826 12 H 1.095555 2.135483 2.741052 3.752816 3.304474 13 H 3.501145 2.120738 1.086942 3.421251 3.831578 14 H 2.771791 2.119020 1.087205 2.814809 3.318768 15 H 3.373567 3.318828 2.814993 1.087206 2.119019 16 H 4.246348 3.831620 3.421124 1.086941 2.120737 6 7 8 9 10 6 C 0.000000 7 H 2.211488 0.000000 8 H 3.220936 2.420205 0.000000 9 H 2.220924 3.704642 3.405161 0.000000 10 H 1.095555 2.879602 4.109820 3.034392 0.000000 11 H 1.094998 2.309785 3.704092 2.420104 1.755456 12 H 2.192316 1.755462 3.034445 4.109748 2.256172 13 H 4.246449 4.259008 2.432484 4.268148 4.757783 14 H 3.373853 3.776649 3.072049 4.161433 3.492291 15 H 2.771812 4.428121 4.161624 3.072045 2.640501 16 H 3.501156 5.146292 4.268412 2.432475 3.805744 11 12 13 14 15 11 H 0.000000 12 H 2.879880 0.000000 13 H 5.146099 3.805615 0.000000 14 H 4.428314 2.640245 1.844573 0.000000 15 H 3.776730 3.491466 3.429954 2.314384 0.000000 16 H 4.259008 4.757194 3.612535 3.429563 1.844574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5162042 3.3457452 2.2027470 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8313463673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.589604500 A.U. after 10 cycles Convg = 0.5127D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.58D+01 5.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.49D+00 6.22D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.50D-02 5.78D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.07D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.74D-08 3.34D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.49D-11 9.42D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-14 1.60D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.82 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 -0.000630007 0.000994045 0.000093169 2 6 0.001398261 0.000154457 -0.000471522 3 6 0.010332783 -0.000921516 0.000281519 4 6 -0.010332651 -0.000917691 0.000283198 5 6 -0.001398456 0.000155652 -0.000468973 6 6 0.000630256 0.000991298 0.000089776 7 1 -0.000045255 0.000063353 0.000041925 8 1 0.000144251 -0.000126652 -0.000023667 9 1 -0.000144371 -0.000126335 -0.000023494 10 1 0.000011928 0.000114531 -0.000004713 11 1 0.000045695 0.000063451 0.000040725 12 1 -0.000012273 0.000115730 -0.000004219 13 1 0.001373986 -0.000371015 0.000098778 14 1 0.000840432 0.000090415 -0.000015702 15 1 -0.000840507 0.000090860 -0.000015509 16 1 -0.001374071 -0.000370585 0.000098709 ------------------------------------------------------------------- Cartesian Forces: Max 0.010332783 RMS 0.002180314 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 = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 4.83994 # 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 0.797452 -1.213484 0.194506 2 6 0 1.413652 0.016234 -0.416370 3 6 0 1.484724 1.200439 0.191987 4 6 0 -1.484356 1.200830 0.192110 5 6 0 -1.413599 0.016726 -0.416476 6 6 0 -0.797868 -1.213340 0.194184 7 1 0 1.153329 -2.109623 -0.324641 8 1 0 1.706687 -0.050182 -1.464612 9 1 0 -1.706545 -0.049372 -1.464763 10 1 0 -1.128142 -1.305936 1.234673 11 1 0 -1.153714 -2.109194 -0.325470 12 1 0 1.127300 -1.305705 1.235163 13 1 0 1.851047 2.088286 -0.316846 14 1 0 1.185158 1.332281 1.229011 15 1 0 -1.184853 1.332374 1.229192 16 1 0 -1.850340 2.088895 -0.316586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505018 0.000000 3 C 2.509856 1.333226 0.000000 4 C 3.321983 3.189351 2.969080 0.000000 5 C 2.602972 2.827250 3.189307 1.333224 0.000000 6 C 1.595320 2.602969 3.322132 2.509878 1.505022 7 H 1.095091 2.143700 3.366487 4.264212 3.334503 8 H 2.220957 1.090455 2.087497 3.806903 3.292301 9 H 3.221542 3.292273 3.806711 2.087487 1.090455 10 H 2.190527 3.306780 3.767782 2.738193 2.134763 11 H 2.209009 3.334228 4.264129 3.366522 2.143679 12 H 1.095569 2.134732 2.738015 3.767151 3.306494 13 H 3.503317 2.120052 1.086911 3.488772 3.867713 14 H 2.775146 2.119308 1.087448 2.866836 3.345422 15 H 3.388437 3.345493 2.867027 1.087449 2.119311 16 H 4.263535 3.867754 3.488646 1.086911 2.120048 6 7 8 9 10 6 C 0.000000 7 H 2.208997 0.000000 8 H 3.221387 2.418065 0.000000 9 H 2.220950 3.704509 3.413232 0.000000 10 H 1.095570 2.877930 4.110877 3.033226 0.000000 11 H 1.095090 2.307043 3.703926 2.417949 1.754972 12 H 2.190534 1.754978 3.033284 4.110797 2.255442 13 H 4.263641 4.255504 2.431307 4.306247 4.775303 14 H 3.388723 3.776446 3.072264 4.186565 3.508785 15 H 2.775187 4.441715 4.186770 3.072259 2.638925 16 H 3.503332 5.162329 4.306513 2.431290 3.801691 11 12 13 14 15 11 H 0.000000 12 H 2.878229 0.000000 13 H 5.162123 3.801541 0.000000 14 H 4.441901 2.638627 1.845163 0.000000 15 H 3.776551 3.507927 3.489746 2.370011 0.000000 16 H 4.255504 4.774680 3.701387 3.489353 1.845163 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5311972 3.2862702 2.1812276 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3544219352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.590993680 A.U. after 10 cycles Convg = 0.3962D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D+01 5.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.31D+00 6.07D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.33D-02 5.69D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.97D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.66D-08 3.23D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.45D-11 9.45D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-14 1.58D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.83 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 -0.000384279 0.001004522 0.000106158 2 6 0.001476539 0.000154496 -0.000452561 3 6 0.008989847 -0.000967796 0.000241265 4 6 -0.008989761 -0.000964691 0.000243209 5 6 -0.001476682 0.000155758 -0.000450576 6 6 0.000384521 0.001001824 0.000102283 7 1 -0.000033067 0.000054153 0.000056065 8 1 0.000086458 -0.000090150 -0.000044504 9 1 -0.000086581 -0.000089828 -0.000044366 10 1 0.000014043 0.000123686 0.000004809 11 1 0.000033505 0.000054232 0.000054810 12 1 -0.000014416 0.000124875 0.000005324 13 1 0.001137891 -0.000313122 0.000076799 14 1 0.000803048 0.000032252 0.000012125 15 1 -0.000803097 0.000032557 0.000012311 16 1 -0.001137970 -0.000312767 0.000076848 ------------------------------------------------------------------- Cartesian Forces: Max 0.008989847 RMS 0.001909051 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 = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 5.14258 # 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 0.796385 -1.210162 0.194892 2 6 0 1.418375 0.016297 -0.418095 3 6 0 1.512706 1.197409 0.193030 4 6 0 -1.512337 1.197809 0.193160 5 6 0 -1.418323 0.016793 -0.418195 6 6 0 -0.796799 -1.210027 0.194556 7 1 0 1.152131 -2.107658 -0.322190 8 1 0 1.709077 -0.053159 -1.466826 9 1 0 -1.708940 -0.052335 -1.466971 10 1 0 -1.127647 -1.300865 1.235033 11 1 0 -1.152499 -2.107226 -0.323070 12 1 0 1.126790 -1.300586 1.235544 13 1 0 1.893242 2.079466 -0.315391 14 1 0 1.215432 1.332753 1.230494 15 1 0 -1.215129 1.332857 1.230683 16 1 0 -1.892537 2.080088 -0.315126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505598 0.000000 3 C 2.511876 1.333191 0.000000 4 C 3.335944 3.218490 3.025043 0.000000 5 C 2.605038 2.836698 3.218444 1.333189 0.000000 6 C 1.593184 2.605035 3.336100 2.511905 1.505603 7 H 1.095184 2.142724 3.364363 4.276808 3.336127 8 H 2.221029 1.090490 2.087487 3.833795 3.299265 9 H 3.221646 3.299235 3.833597 2.087474 1.090489 10 H 2.189068 3.309075 3.781350 2.734384 2.133981 11 H 2.207069 3.335832 4.276715 3.364406 2.142701 12 H 1.095583 2.133946 2.734181 3.780679 3.308767 13 H 3.505016 2.119603 1.086887 3.554422 3.902775 14 H 2.777498 2.119455 1.087668 2.921472 3.374403 15 H 3.403821 3.374484 2.921669 1.087669 2.119461 16 H 4.279739 3.902817 3.554296 1.086887 2.119597 6 7 8 9 10 6 C 0.000000 7 H 2.207056 0.000000 8 H 3.221482 2.416888 0.000000 9 H 2.221018 3.704133 3.418018 0.000000 10 H 1.095584 2.876326 4.111425 3.032746 0.000000 11 H 1.095183 2.304630 3.703510 2.416756 1.754571 12 H 2.189076 1.754578 3.032810 4.111336 2.254438 13 H 4.279852 4.252212 2.430598 4.341248 4.791265 14 H 3.404111 3.775085 3.072454 4.212688 3.525051 15 H 2.777556 4.455612 4.212906 3.072449 2.635178 16 H 3.505036 5.177574 4.341518 2.430573 3.797221 11 12 13 14 15 11 H 0.000000 12 H 2.876649 0.000000 13 H 5.177354 3.797051 0.000000 14 H 4.455796 2.634836 1.845743 0.000000 15 H 3.775214 3.524150 3.551020 2.430561 0.000000 16 H 4.252213 4.790602 3.785779 3.550623 1.845742 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5481801 3.2268602 2.1599271 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8794577155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.592204685 A.U. after 10 cycles Convg = 0.3060D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.50D+01 5.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.14D+00 5.93D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.19D-02 5.63D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.61D-08 3.11D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-11 9.37D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-14 1.58D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.86 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 -0.000243811 0.000986241 0.000123878 2 6 0.001398013 0.000166460 -0.000439173 3 6 0.007786028 -0.000993335 0.000208116 4 6 -0.007785982 -0.000990931 0.000210411 5 6 -0.001398087 0.000167737 -0.000437696 6 6 0.000244024 0.000983548 0.000119538 7 1 -0.000025785 0.000047702 0.000065288 8 1 0.000033386 -0.000058737 -0.000057108 9 1 -0.000033497 -0.000058402 -0.000057008 10 1 0.000014892 0.000128246 0.000010673 11 1 0.000026226 0.000047757 0.000063977 12 1 -0.000015302 0.000129435 0.000011209 13 1 0.000942365 -0.000263921 0.000059679 14 1 0.000757447 -0.000014178 0.000029082 15 1 -0.000757484 -0.000014001 0.000029292 16 1 -0.000942431 -0.000263621 0.000059840 ------------------------------------------------------------------- Cartesian Forces: Max 0.007786028 RMS 0.001663793 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 = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 5.44524 # 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 0.795586 -1.206469 0.195407 2 6 0 1.423296 0.016431 -0.420041 3 6 0 1.540559 1.193930 0.194095 4 6 0 -1.540190 1.194338 0.194235 5 6 0 -1.423244 0.016932 -0.420137 6 6 0 -0.796000 -1.206344 0.195054 7 1 0 1.151051 -2.105687 -0.319072 8 1 0 1.709429 -0.055339 -1.469914 9 1 0 -1.709296 -0.054500 -1.470055 10 1 0 -1.127066 -1.294924 1.235670 11 1 0 -1.151397 -2.105251 -0.320012 12 1 0 1.126189 -1.294590 1.236209 13 1 0 1.933356 2.070743 -0.314033 14 1 0 1.248122 1.331534 1.232840 15 1 0 -1.247821 1.331643 1.233040 16 1 0 -1.932652 2.071378 -0.313758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506081 0.000000 3 C 2.513345 1.333199 0.000000 4 C 3.349586 3.247622 3.080749 0.000000 5 C 2.607453 2.846540 3.247573 1.333197 0.000000 6 C 1.591586 2.607450 3.349750 2.513383 1.506087 7 H 1.095280 2.141891 3.361924 4.289106 3.338071 8 H 2.221150 1.090531 2.087611 3.858900 3.304678 9 H 3.221060 3.304647 3.858695 2.087595 1.090530 10 H 2.187821 3.311401 3.794140 2.729777 2.133163 11 H 2.205496 3.337751 4.289001 3.361978 2.141865 12 H 1.095596 2.133123 2.729549 3.793422 3.311069 13 H 3.506304 2.119339 1.086869 3.618279 3.936516 14 H 2.778941 2.119480 1.087863 2.978625 3.405394 15 H 3.419679 3.405484 2.978831 1.087864 2.119488 16 H 4.294975 3.936558 3.618152 1.086869 2.119331 6 7 8 9 10 6 C 0.000000 7 H 2.205482 0.000000 8 H 3.220886 2.416641 0.000000 9 H 2.221135 3.703203 3.418725 0.000000 10 H 1.095597 2.874783 4.111260 3.032918 0.000000 11 H 1.095278 2.302448 3.702532 2.416491 1.754243 12 H 2.187830 1.754251 3.032988 4.111163 2.253254 13 H 4.295096 4.249070 2.430315 4.372866 4.805775 14 H 3.419979 3.772578 3.072638 4.239464 3.541159 15 H 2.779017 4.469774 4.239695 3.072633 2.629343 16 H 3.506327 5.192025 4.373143 2.430282 3.792320 11 12 13 14 15 11 H 0.000000 12 H 2.875134 0.000000 13 H 5.191788 3.792128 0.000000 14 H 4.469959 2.628955 1.846291 0.000000 15 H 3.772732 3.540202 3.613805 2.495943 0.000000 16 H 4.249074 4.805065 3.866007 3.613400 1.846290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5670441 3.1683266 2.1391555 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4162324423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.593258029 A.U. after 10 cycles Convg = 0.2577D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-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= 3.92D-15 1.96D-09 XBig12= 8.97D+00 5.80D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.06D-02 5.58D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.83D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.56D-08 3.00D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-11 9.23D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-14 1.57D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.91 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 -0.000157472 0.000938597 0.000143168 2 6 0.001220133 0.000192637 -0.000424368 3 6 0.006726756 -0.001001169 0.000179113 4 6 -0.006726722 -0.000999403 0.000181844 5 6 -0.001220135 0.000193937 -0.000423291 6 6 0.000157620 0.000935854 0.000138356 7 1 -0.000020147 0.000042738 0.000070238 8 1 -0.000017301 -0.000030086 -0.000062816 9 1 0.000017221 -0.000029724 -0.000062752 10 1 0.000014183 0.000128449 0.000014072 11 1 0.000020594 0.000042768 0.000068854 12 1 -0.000014649 0.000129666 0.000014629 13 1 0.000779537 -0.000221488 0.000044543 14 1 0.000707894 -0.000050808 0.000036678 15 1 -0.000707930 -0.000050740 0.000036927 16 1 -0.000779582 -0.000221226 0.000044806 ------------------------------------------------------------------- Cartesian Forces: Max 0.006726756 RMS 0.001444876 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 = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 5.74790 # 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 0.794970 -1.202477 0.196083 2 6 0 1.428036 0.016700 -0.422222 3 6 0 1.568270 1.190003 0.195183 4 6 0 -1.567901 1.190417 0.195336 5 6 0 -1.427983 0.017206 -0.422314 6 6 0 -0.795384 -1.202365 0.195707 7 1 0 1.150098 -2.103685 -0.315350 8 1 0 1.707257 -0.056570 -1.473903 9 1 0 -1.707126 -0.055710 -1.474039 10 1 0 -1.126466 -1.288182 1.236562 11 1 0 -1.150420 -2.103244 -0.316364 12 1 0 1.125563 -1.287783 1.237135 13 1 0 1.971457 2.062134 -0.312832 14 1 0 1.283197 1.328612 1.236018 15 1 0 -1.282898 1.328722 1.236232 16 1 0 -1.970754 2.062783 -0.312539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506475 0.000000 3 C 2.514350 1.333228 0.000000 4 C 3.362901 3.276374 3.136171 0.000000 5 C 2.609898 2.856019 3.276322 1.333226 0.000000 6 C 1.590354 2.609895 3.363077 2.514396 1.506481 7 H 1.095379 2.141191 3.359151 4.301096 3.340079 8 H 2.221311 1.090580 2.087848 3.881751 3.307720 9 H 3.219452 3.307688 3.881536 2.087829 1.090579 10 H 2.186746 3.313572 3.806241 2.724421 2.132328 11 H 2.204206 3.339730 4.300980 3.359216 2.141162 12 H 1.095608 2.132283 2.724165 3.805465 3.313211 13 H 3.507250 2.119216 1.086854 3.680378 3.968616 14 H 2.779612 2.119399 1.088033 3.038235 3.438073 15 H 3.436046 3.438173 3.038451 1.088034 2.119409 16 H 4.309275 3.968660 3.680247 1.086854 2.119206 6 7 8 9 10 6 C 0.000000 7 H 2.204191 0.000000 8 H 3.219263 2.417302 0.000000 9 H 2.221293 3.701418 3.414383 0.000000 10 H 1.095609 2.873364 4.110167 3.033729 0.000000 11 H 1.095377 2.300518 3.700687 2.417132 1.753990 12 H 2.186757 1.753998 3.033805 4.110060 2.252029 13 H 4.309405 4.246019 2.430389 4.400641 4.818959 14 H 3.436362 3.768968 3.072820 4.266472 3.557258 15 H 2.779705 4.484227 4.266718 3.072815 2.621575 16 H 3.507278 5.205687 4.400930 2.430348 3.787017 11 12 13 14 15 11 H 0.000000 12 H 2.873749 0.000000 13 H 5.205430 3.786803 0.000000 14 H 4.484419 2.621139 1.846806 0.000000 15 H 3.769150 3.556231 3.678086 2.566095 0.000000 16 H 4.246027 4.818191 3.942212 3.677667 1.846804 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5875968 3.1113123 2.1191467 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9718498284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594173707 A.U. after 10 cycles Convg = 0.3147D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.81D+00 5.68D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.95D-02 5.53D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.78D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.53D-08 2.88D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-11 9.05D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.20D-14 1.55D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.97 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 -0.000103838 0.000869771 0.000161054 2 6 0.000986897 0.000231023 -0.000404791 3 6 0.005814824 -0.000998217 0.000152576 4 6 -0.005814733 -0.000997001 0.000155817 5 6 -0.000986857 0.000232386 -0.000403984 6 6 0.000103862 0.000866907 0.000155718 7 1 -0.000015289 0.000038836 0.000071517 8 1 -0.000065185 -0.000003460 -0.000061319 9 1 0.000065141 -0.000003055 -0.000061280 10 1 0.000012410 0.000125118 0.000015585 11 1 0.000015748 0.000038840 0.000070028 12 1 -0.000012958 0.000126405 0.000016170 13 1 0.000644863 -0.000185015 0.000030836 14 1 0.000658877 -0.000078867 0.000035297 15 1 -0.000658886 -0.000078901 0.000035581 16 1 -0.000644876 -0.000184771 0.000031196 ------------------------------------------------------------------- Cartesian Forces: Max 0.005814824 RMS 0.001253916 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 = 0.30265 NET REACTION COORDINATE UP TO THIS POINT = 6.05055 # 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 0.794474 -1.198276 0.196941 2 6 0 1.432226 0.017175 -0.424628 3 6 0 1.595821 1.185633 0.196284 4 6 0 -1.595451 1.186052 0.196455 5 6 0 -1.432173 0.017689 -0.424716 6 6 0 -0.794888 -1.198179 0.196536 7 1 0 1.149305 -2.101626 -0.311128 8 1 0 1.702056 -0.056669 -1.478777 9 1 0 -1.701927 -0.055783 -1.478910 10 1 0 -1.125918 -1.280754 1.237680 11 1 0 -1.149596 -2.101181 -0.312233 12 1 0 1.124981 -1.280275 1.238295 13 1 0 2.007558 2.053656 -0.311882 14 1 0 1.320657 1.324013 1.239969 15 1 0 -1.320359 1.324118 1.240202 16 1 0 -2.006854 2.054319 -0.311564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506784 0.000000 3 C 2.514991 1.333262 0.000000 4 C 3.375908 3.304367 3.191271 0.000000 5 C 2.612084 2.864399 3.304313 1.333261 0.000000 6 C 1.589362 2.612081 3.376099 2.515046 1.506792 7 H 1.095482 2.140618 3.356027 4.312789 3.341920 8 H 2.221486 1.090638 2.088164 3.901833 3.307562 9 H 3.216486 3.307529 3.901606 2.088142 1.090638 10 H 2.185828 3.315416 3.817778 2.718407 2.131503 11 H 2.203157 3.341537 4.312661 3.356106 2.140586 12 H 1.095617 2.131452 2.718121 3.816929 3.315019 13 H 3.507925 2.119191 1.086841 3.740697 3.998706 14 H 2.779698 2.119234 1.088183 3.100264 3.472137 15 H 3.453025 3.472244 3.100491 1.088184 2.119248 16 H 4.322660 3.998751 3.740560 1.086841 2.119180 6 7 8 9 10 6 C 0.000000 7 H 2.203140 0.000000 8 H 3.216278 2.418840 0.000000 9 H 2.221465 3.698475 3.403983 0.000000 10 H 1.095618 2.872155 4.107914 3.035161 0.000000 11 H 1.095480 2.298901 3.697671 2.418647 1.753822 12 H 2.185840 1.753830 3.035244 4.107796 2.250899 13 H 4.322803 4.242991 2.430729 4.424022 4.830953 14 H 3.453366 3.764342 3.072999 4.293269 3.573590 15 H 2.779809 4.499066 4.293531 3.072994 2.612120 16 H 3.507958 5.218546 4.424327 2.430680 3.781390 11 12 13 14 15 11 H 0.000000 12 H 2.872581 0.000000 13 H 5.218265 3.781149 0.000000 14 H 4.499270 2.611630 1.847283 0.000000 15 H 3.764556 3.572472 3.743825 2.641016 0.000000 16 H 4.243002 4.830111 4.014413 3.743385 1.847280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6096106 3.0563732 2.1000963 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5523520517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594972866 A.U. after 10 cycles Convg = 0.3964D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.36D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.65D+00 5.65D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.84D-02 5.48D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.73D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.50D-08 2.77D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.40D-11 8.84D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-14 1.51D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.04 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 -0.000071524 0.000790640 0.000176098 2 6 0.000734715 0.000277828 -0.000379864 3 6 0.005051381 -0.000991114 0.000127177 4 6 -0.005051089 -0.000990366 0.000130992 5 6 -0.000734712 0.000279283 -0.000379221 6 6 0.000071351 0.000787569 0.000170112 7 1 -0.000011029 0.000035774 0.000069943 8 1 -0.000109906 0.000021476 -0.000052177 9 1 0.000109874 0.000021933 -0.000052141 10 1 0.000009955 0.000119246 0.000015728 11 1 0.000011510 0.000035749 0.000068299 12 1 -0.000010608 0.000120647 0.000016352 13 1 0.000535197 -0.000154401 0.000018365 14 1 0.000622616 -0.000099979 0.000025602 15 1 -0.000622562 -0.000100126 0.000025907 16 1 -0.000535168 -0.000154157 0.000018827 ------------------------------------------------------------------- Cartesian Forces: Max 0.005051381 RMS 0.001093113 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 = 0.30263 NET REACTION COORDINATE UP TO THIS POINT = 6.35318 # 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 0.794053 -1.193975 0.197994 2 6 0 1.435509 0.017931 -0.427210 3 6 0 1.623147 1.180845 0.197366 4 6 0 -1.622774 1.181266 0.197560 5 6 0 -1.435457 0.018453 -0.427295 6 6 0 -0.794469 -1.193897 0.197553 7 1 0 1.148707 -2.099495 -0.306555 8 1 0 1.693220 -0.055404 -1.484495 9 1 0 -1.693095 -0.054485 -1.484625 10 1 0 -1.125490 -1.272831 1.238988 11 1 0 -1.148960 -2.099043 -0.307775 12 1 0 1.124507 -1.272253 1.239658 13 1 0 2.041504 2.045346 -0.311374 14 1 0 1.360835 1.317781 1.244681 15 1 0 -1.360533 1.317873 1.244937 16 1 0 -2.040795 2.046025 -0.311018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507004 0.000000 3 C 2.515386 1.333293 0.000000 4 C 3.388631 3.331183 3.245921 0.000000 5 C 2.613749 2.870967 3.331128 1.333291 0.000000 6 C 1.588522 2.613744 3.388844 2.515450 1.507014 7 H 1.095589 2.140165 3.352560 4.324191 3.343379 8 H 2.221624 1.090709 2.088510 3.918479 3.303294 9 H 3.211782 3.303261 3.918238 2.088486 1.090708 10 H 2.185070 3.316775 3.828904 2.711910 2.130726 11 H 2.202328 3.342952 4.324050 3.352655 2.140130 12 H 1.095624 2.130668 2.711587 3.827960 3.316334 13 H 3.508389 2.119212 1.086831 3.799024 4.026288 14 H 2.779517 2.119057 1.088314 3.164968 3.507564 15 H 3.470982 3.507674 3.165207 1.088315 2.119072 16 H 4.335096 4.026333 3.798877 1.086831 2.119198 6 7 8 9 10 6 C 0.000000 7 H 2.202309 0.000000 8 H 3.211549 2.421228 0.000000 9 H 2.221600 3.694015 3.386315 0.000000 10 H 1.095625 2.871245 4.104219 3.037205 0.000000 11 H 1.095587 2.297667 3.693118 2.421007 1.753755 12 H 2.185084 1.753765 3.037296 4.104090 2.249997 13 H 4.335256 4.239908 2.431186 4.442188 4.841877 14 H 3.471360 3.758870 3.073193 4.319573 3.590698 15 H 2.779646 4.514623 4.319850 3.073187 2.601351 16 H 3.508427 5.230514 4.442513 2.431130 3.775593 11 12 13 14 15 11 H 0.000000 12 H 2.871721 0.000000 13 H 5.230204 3.775321 0.000000 14 H 4.514851 2.600799 1.847692 0.000000 15 H 3.759122 3.589458 3.811192 2.721369 0.000000 16 H 4.239926 4.840940 4.082299 3.810725 1.847690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6327587 3.0040402 2.0821806 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1628305924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.595678908 A.U. after 10 cycles Convg = 0.4550D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.31D+01 4.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.49D+00 5.66D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.74D-02 5.53D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.68D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.47D-08 2.66D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-11 8.62D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-14 1.47D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.12 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 -0.000052714 0.000711394 0.000190586 2 6 0.000487945 0.000329966 -0.000353254 3 6 0.004442762 -0.000986170 0.000103598 4 6 -0.004442110 -0.000985830 0.000108054 5 6 -0.000488052 0.000331509 -0.000352720 6 6 0.000052279 0.000708013 0.000183783 7 1 -0.000007295 0.000033280 0.000066607 8 1 -0.000154843 0.000046119 -0.000035067 9 1 0.000154791 0.000046630 -0.000035024 10 1 0.000006678 0.000111742 0.000015192 11 1 0.000007813 0.000033223 0.000064757 12 1 -0.000007449 0.000113281 0.000015873 13 1 0.000447971 -0.000129159 0.000006130 14 1 0.000601377 -0.000117414 0.000007227 15 1 -0.000601265 -0.000117686 0.000007548 16 1 -0.000447889 -0.000128898 0.000006711 ------------------------------------------------------------------- Cartesian Forces: Max 0.004442762 RMS 0.000965462 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 = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 6.65579 # 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 0.793677 -1.189685 0.199256 2 6 0 1.437598 0.019030 -0.429893 3 6 0 1.650149 1.175676 0.198373 4 6 0 -1.649770 1.176099 0.198598 5 6 0 -1.437547 0.019561 -0.429976 6 6 0 -0.794098 -1.189630 0.198769 7 1 0 1.148324 -2.097277 -0.301805 8 1 0 1.680232 -0.052553 -1.490947 9 1 0 -1.680112 -0.051593 -1.491074 10 1 0 -1.125260 -1.264654 1.240453 11 1 0 -1.148532 -2.096819 -0.303167 12 1 0 1.124216 -1.263955 1.241191 13 1 0 2.073096 2.037256 -0.311508 14 1 0 1.403926 1.309986 1.250049 15 1 0 -1.403615 1.310056 1.250337 16 1 0 -2.072377 2.037953 -0.311101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507135 0.000000 3 C 2.515647 1.333314 0.000000 4 C 3.401083 3.356434 3.299920 0.000000 5 C 2.614684 2.875145 3.356381 1.333313 0.000000 6 C 1.587775 2.614678 3.401326 2.515720 1.507146 7 H 1.095702 2.139823 3.348766 4.335289 3.344274 8 H 2.221674 1.090794 2.088840 3.931039 3.294148 9 H 3.205012 3.294117 3.930784 2.088813 1.090793 10 H 2.184497 3.317550 3.839797 2.705152 2.130038 11 H 2.201703 3.343792 4.335133 3.348880 2.139784 12 H 1.095628 2.129972 2.704788 3.838732 3.317054 13 H 3.508695 2.119224 1.086822 3.855066 4.050894 14 H 2.779375 2.118941 1.088434 3.232419 3.544242 15 H 3.490210 3.544349 3.232671 1.088435 2.118957 16 H 4.346536 4.050937 3.854904 1.086822 2.119209 6 7 8 9 10 6 C 0.000000 7 H 2.201682 0.000000 8 H 3.204746 2.424435 0.000000 9 H 2.221647 3.687714 3.360344 0.000000 10 H 1.095629 2.870715 4.098844 3.039838 0.000000 11 H 1.095698 2.296857 3.686699 2.424179 1.753797 12 H 2.184513 1.753808 3.039939 4.098701 2.249476 13 H 4.346720 4.236704 2.431608 4.454351 4.851873 14 H 3.490642 3.752736 3.073422 4.344991 3.609106 15 H 2.779521 4.531165 4.345279 3.073414 2.589732 16 H 3.508740 5.241482 4.454698 2.431545 3.769823 11 12 13 14 15 11 H 0.000000 12 H 2.871252 0.000000 13 H 5.241138 3.769515 0.000000 14 H 4.531428 2.589110 1.848019 0.000000 15 H 3.753030 3.607707 3.880167 2.807540 0.000000 16 H 4.236731 4.850816 4.145474 3.879666 1.848016 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6567122 2.9547630 2.0655369 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8074140823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596314489 A.U. after 10 cycles Convg = 0.4778D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.26D+01 4.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D+00 5.66D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.63D-02 5.59D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.63D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.43D-08 2.55D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-11 8.44D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.26D-14 1.38D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.20 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 -0.000043929 0.000640718 0.000206867 2 6 0.000265086 0.000383360 -0.000329374 3 6 0.003972370 -0.000985889 0.000081362 4 6 -0.003971326 -0.000985930 0.000086533 5 6 -0.000265284 0.000384980 -0.000328960 6 6 0.000043190 0.000636928 0.000199123 7 1 -0.000004118 0.000031164 0.000062453 8 1 -0.000199159 0.000070307 -0.000009019 9 1 0.000199094 0.000070877 -0.000008963 10 1 0.000002199 0.000102973 0.000014549 11 1 0.000004686 0.000031071 0.000060370 12 1 -0.000003086 0.000104647 0.000015299 13 1 0.000380305 -0.000108981 -0.000004950 14 1 0.000582289 -0.000133584 -0.000020720 15 1 -0.000582156 -0.000133954 -0.000020336 16 1 -0.000380163 -0.000108686 -0.000004238 ------------------------------------------------------------------- Cartesian Forces: Max 0.003972370 RMS 0.000868580 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 = 0.30259 NET REACTION COORDINATE UP TO THIS POINT = 6.95838 # 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 0.793313 -1.185461 0.200738 2 6 0 1.438401 0.020500 -0.432601 3 6 0 1.676754 1.170158 0.199242 4 6 0 -1.676366 1.170579 0.199506 5 6 0 -1.438352 0.021042 -0.432681 6 6 0 -0.793741 -1.185435 0.200194 7 1 0 1.148138 -2.094943 -0.297020 8 1 0 1.663159 -0.048072 -1.497878 9 1 0 -1.663043 -0.047061 -1.498002 10 1 0 -1.125304 -1.256440 1.242036 11 1 0 -1.148290 -2.094477 -0.298555 12 1 0 1.124186 -1.255597 1.242857 13 1 0 2.102425 2.029392 -0.312318 14 1 0 1.449430 1.300750 1.255751 15 1 0 -1.449107 1.300785 1.256078 16 1 0 -2.101690 2.030111 -0.311844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507183 0.000000 3 C 2.515832 1.333323 0.000000 4 C 3.413245 3.379943 3.353120 0.000000 5 C 2.614804 2.876754 3.379893 1.333322 0.000000 6 C 1.587053 2.614797 3.413526 2.515915 1.507196 7 H 1.095820 2.139564 3.344637 4.346032 3.344507 8 H 2.221617 1.090887 2.089135 3.939371 3.280060 9 H 3.196146 3.280030 3.939099 2.089105 1.090886 10 H 2.184131 3.317766 3.850627 2.698326 2.129469 11 H 2.201233 3.343960 4.345862 3.344775 2.139520 12 H 1.095631 2.129393 2.697917 3.849416 3.317203 13 H 3.508887 2.119208 1.086818 3.908809 4.072476 14 H 2.779350 2.118890 1.088550 3.301999 3.581583 15 H 3.510499 3.581685 3.302267 1.088552 2.118906 16 H 4.357026 4.072513 3.908626 1.086818 2.119192 6 7 8 9 10 6 C 0.000000 7 H 2.201209 0.000000 8 H 3.195840 2.428371 0.000000 9 H 2.221587 3.679526 3.326201 0.000000 10 H 1.095632 2.870595 4.091797 3.042953 0.000000 11 H 1.095817 2.296428 3.678368 2.428076 1.753925 12 H 2.184150 1.753938 3.043064 4.091639 2.249490 13 H 4.357242 4.233325 2.431947 4.460521 4.861168 14 H 3.511001 3.746012 3.073674 4.368894 3.628865 15 H 2.779512 4.548490 4.369197 3.073664 2.577683 16 H 3.508938 5.251444 4.460897 2.431877 3.764211 11 12 13 14 15 11 H 0.000000 12 H 2.871205 0.000000 13 H 5.251061 3.763865 0.000000 14 H 4.548800 2.576986 1.848287 0.000000 15 H 3.746355 3.627272 3.950205 2.898537 0.000000 16 H 4.233364 4.859963 4.204115 3.949654 1.848285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6814120 2.9086721 2.0501801 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4881658273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596896871 A.U. after 10 cycles Convg = 0.4521D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.20D+01 4.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.19D+00 5.66D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.52D-02 5.62D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.56D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.39D-08 2.45D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-11 8.30D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-14 1.45D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.29 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 -0.000043416 0.000583397 0.000223315 2 6 0.000085196 0.000430496 -0.000305713 3 6 0.003590772 -0.000984128 0.000055999 4 6 -0.003589447 -0.000984528 0.000061992 5 6 -0.000085372 0.000432250 -0.000305428 6 6 0.000042352 0.000579124 0.000214599 7 1 -0.000001816 0.000029512 0.000057841 8 1 -0.000234519 0.000091094 0.000024298 9 1 0.000234492 0.000091747 0.000024392 10 1 -0.000002732 0.000093439 0.000013812 11 1 0.000002441 0.000029385 0.000055529 12 1 0.000001733 0.000095236 0.000014638 13 1 0.000327771 -0.000093807 -0.000012739 14 1 0.000569910 -0.000149644 -0.000055550 15 1 -0.000569798 -0.000150108 -0.000055093 16 1 -0.000327567 -0.000093467 -0.000011892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003590772 RMS 0.000792658 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 = 0.30259 NET REACTION COORDINATE UP TO THIS POINT = 7.26097 # 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 0.792939 -1.181320 0.202446 2 6 0 1.438000 0.022326 -0.435246 3 6 0 1.702878 1.164336 0.199888 4 6 0 -1.702480 1.164753 0.200200 5 6 0 -1.437952 0.022882 -0.435325 6 6 0 -0.793378 -1.181327 0.201834 7 1 0 1.148088 -2.092469 -0.292303 8 1 0 1.642405 -0.042042 -1.504972 9 1 0 -1.642288 -0.040966 -1.505094 10 1 0 -1.125662 -1.248375 1.243714 11 1 0 -1.148177 -2.091995 -0.294041 12 1 0 1.124452 -1.247363 1.244635 13 1 0 2.129640 2.021760 -0.313795 14 1 0 1.497068 1.290121 1.261492 15 1 0 -1.496736 1.290109 1.261869 16 1 0 -2.128881 2.022504 -0.313236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507156 0.000000 3 C 2.515968 1.333320 0.000000 4 C 3.425081 3.401697 3.405358 0.000000 5 C 2.614140 2.875951 3.401650 1.333318 0.000000 6 C 1.586317 2.614134 3.425409 2.516060 1.507172 7 H 1.095947 2.139355 3.340182 4.356351 3.344065 8 H 2.221446 1.090980 2.089390 3.943630 3.261435 9 H 3.185347 3.261404 3.943331 2.089357 1.090980 10 H 2.183979 3.317522 3.861526 2.691621 2.129035 11 H 2.200855 3.343442 4.356165 3.340349 2.139307 12 H 1.095637 2.128950 2.691164 3.860141 3.316881 13 H 3.508988 2.119163 1.086818 3.960278 4.091210 14 H 2.779460 2.118895 1.088662 3.373302 3.619313 15 H 3.531706 3.619413 3.373597 1.088663 2.118912 16 H 4.366629 4.091239 3.960067 1.086817 2.119145 6 7 8 9 10 6 C 0.000000 7 H 2.200827 0.000000 8 H 3.184995 2.432934 0.000000 9 H 2.221413 3.669568 3.284693 0.000000 10 H 1.095638 2.870851 4.083223 3.046422 0.000000 11 H 1.095943 2.296266 3.668244 2.432594 1.754108 12 H 2.184002 1.754121 3.046542 4.083045 2.250114 13 H 4.366884 4.229750 2.432197 4.461108 4.869970 14 H 3.532290 3.738714 3.073940 4.391054 3.650067 15 H 2.779637 4.566441 4.391383 3.073928 2.565526 16 H 3.509045 5.260415 4.461522 2.432120 3.758881 11 12 13 14 15 11 H 0.000000 12 H 2.871545 0.000000 13 H 5.259987 3.758494 0.000000 14 H 4.566806 2.564752 1.848505 0.000000 15 H 3.739114 3.648244 4.021024 2.993804 0.000000 16 H 4.229805 4.868590 4.258522 4.020405 1.848504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7069145 2.8656441 2.0360174 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2042227840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597439364 A.U. after 10 cycles Convg = 0.5333D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.14D+01 4.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.04D+00 5.65D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.41D-02 5.63D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.49D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.34D-08 2.43D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-11 8.21D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-14 1.51D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.38 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 -0.000045215 0.000536888 0.000238604 2 6 -0.000050493 0.000468373 -0.000281605 3 6 0.003287213 -0.000978389 0.000031175 4 6 -0.003285751 -0.000979157 0.000038138 5 6 0.000050508 0.000470375 -0.000281436 6 6 0.000043839 0.000532157 0.000228961 7 1 -0.000000530 0.000028326 0.000053294 8 1 -0.000260425 0.000108493 0.000061418 9 1 0.000260503 0.000109261 0.000061609 10 1 -0.000006170 0.000085912 0.000013118 11 1 0.000001212 0.000028174 0.000050768 12 1 0.000005032 0.000087863 0.000014031 13 1 0.000286602 -0.000082763 -0.000017845 14 1 0.000563842 -0.000166270 -0.000096908 15 1 -0.000563834 -0.000166870 -0.000096472 16 1 -0.000286332 -0.000082373 -0.000016849 ------------------------------------------------------------------- Cartesian Forces: Max 0.003287213 RMS 0.000734382 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 = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 7.56358 # 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 0.792551 -1.177257 0.204371 2 6 0 1.436575 0.024474 -0.437756 3 6 0 1.728496 1.158253 0.200241 4 6 0 -1.728087 1.158663 0.200612 5 6 0 -1.436526 0.025047 -0.437833 6 6 0 -0.793002 -1.177304 0.203680 7 1 0 1.148136 -2.089857 -0.287681 8 1 0 1.618591 -0.034606 -1.511911 9 1 0 -1.618462 -0.033449 -1.512033 10 1 0 -1.126296 -1.240517 1.245485 11 1 0 -1.148152 -2.089375 -0.289655 12 1 0 1.124978 -1.239312 1.246522 13 1 0 2.154963 2.014362 -0.315878 14 1 0 1.546488 1.278143 1.266963 15 1 0 -1.546157 1.278066 1.267403 16 1 0 -2.154171 2.015136 -0.315219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507068 0.000000 3 C 2.516072 1.333309 0.000000 4 C 3.436590 3.421839 3.456583 0.000000 5 C 2.612804 2.873101 3.421792 1.333306 0.000000 6 C 1.585553 2.612800 3.436974 2.516174 1.507086 7 H 1.096082 2.139186 3.335432 4.366231 3.343029 8 H 2.221175 1.091068 2.089606 3.944221 3.238972 9 H 3.172904 3.238931 3.943877 2.089570 1.091067 10 H 2.184009 3.316898 3.872528 2.685140 2.128721 11 H 2.200533 3.342320 4.366026 3.335631 2.139134 12 H 1.095644 2.128624 2.684633 3.870941 3.316166 13 H 3.509025 2.119101 1.086819 4.009620 4.107437 14 H 2.779661 2.118923 1.088759 3.445899 3.657178 15 H 3.553618 3.657287 3.446236 1.088760 2.118940 16 H 4.375445 4.107457 4.009371 1.086819 2.119081 6 7 8 9 10 6 C 0.000000 7 H 2.200501 0.000000 8 H 3.172506 2.438058 0.000000 9 H 2.221139 3.658130 3.237053 0.000000 10 H 1.095645 2.871414 4.073311 3.050105 0.000000 11 H 1.096077 2.296288 3.656618 2.437669 1.754335 12 H 2.184035 1.754349 3.050233 4.073105 2.251275 13 H 4.375748 4.226005 2.432377 4.456798 4.878397 14 H 3.554294 3.730822 3.074191 4.411349 3.672586 15 H 2.779854 4.584802 4.411726 3.074177 2.553434 16 H 3.509089 5.268487 4.457269 2.432293 3.753878 11 12 13 14 15 11 H 0.000000 12 H 2.872205 0.000000 13 H 5.268008 3.753446 0.000000 14 H 4.585228 2.552581 1.848688 0.000000 15 H 3.731286 3.670502 4.092334 3.092645 0.000000 16 H 4.226078 4.876810 4.309134 4.091617 1.848687 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7333520 2.8253592 2.0228673 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9523586734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597951722 A.U. after 10 cycles Convg = 0.3752D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.08D+01 4.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.90D+00 5.64D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.29D-02 5.63D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.40D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.28D-08 2.45D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-11 8.16D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-14 1.53D-08. Inverted reduced A of dimension 264 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 -0.000045806 0.000498901 0.000250267 2 6 -0.000144540 0.000499294 -0.000258407 3 6 0.003059834 -0.000974249 0.000008260 4 6 -0.003058472 -0.000975421 0.000016317 5 6 0.000144970 0.000501701 -0.000258333 6 6 0.000044153 0.000493796 0.000239688 7 1 0.000000127 0.000027441 0.000049532 8 1 -0.000275929 0.000122376 0.000098272 9 1 0.000276198 0.000123305 0.000098671 10 1 -0.000007609 0.000081484 0.000012775 11 1 0.000000621 0.000027275 0.000046779 12 1 0.000006282 0.000083657 0.000013788 13 1 0.000256073 -0.000075010 -0.000020444 14 1 0.000541175 -0.000179649 -0.000139104 15 1 -0.000541340 -0.000180341 -0.000138772 16 1 -0.000255738 -0.000074560 -0.000019289 ------------------------------------------------------------------- Cartesian Forces: Max 0.003059834 RMS 0.000691700 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 = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 7.86622 # 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 0.792133 -1.173207 0.206473 2 6 0 1.434464 0.026900 -0.440100 3 6 0 1.753774 1.151898 0.200293 4 6 0 -1.753354 1.152298 0.200734 5 6 0 -1.434409 0.027494 -0.440174 6 6 0 -0.792601 -1.173299 0.205690 7 1 0 1.148257 -2.087099 -0.283100 8 1 0 1.592932 -0.026079 -1.518362 9 1 0 -1.592771 -0.024820 -1.518484 10 1 0 -1.127112 -1.232759 1.247331 11 1 0 -1.148188 -2.086605 -0.285350 12 1 0 1.125664 -1.231328 1.248503 13 1 0 2.179146 2.007063 -0.318289 14 1 0 1.596498 1.265012 1.271749 15 1 0 -1.596184 1.264855 1.272267 16 1 0 -2.178314 2.007873 -0.317510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506951 0.000000 3 C 2.516129 1.333297 0.000000 4 C 3.447828 3.440839 3.507128 0.000000 5 C 2.611001 2.868873 3.440784 1.333294 0.000000 6 C 1.584734 2.611004 3.448274 2.516242 1.506971 7 H 1.096222 2.139055 3.330378 4.375744 3.341607 8 H 2.220864 1.091131 2.089802 3.942270 3.214055 9 H 3.159436 3.213990 3.941854 2.089762 1.091131 10 H 2.184132 3.315997 3.883604 2.678813 2.128460 11 H 2.200235 3.340800 4.375515 3.330615 2.138997 12 H 1.095649 2.128350 2.678252 3.881783 3.315153 13 H 3.509031 2.119065 1.086819 4.057655 4.122054 14 H 2.779700 2.118868 1.088830 3.518705 3.694392 15 H 3.575489 3.694531 3.519106 1.088831 2.118888 16 H 4.383764 4.122068 4.057355 1.086819 2.119042 6 7 8 9 10 6 C 0.000000 7 H 2.200199 0.000000 8 H 3.158993 2.443647 0.000000 9 H 2.220822 3.645874 3.185703 0.000000 10 H 1.095650 2.872180 4.062483 3.053798 0.000000 11 H 1.096216 2.296446 3.644149 2.443200 1.754596 12 H 2.184162 1.754611 3.053933 4.062236 2.252776 13 H 4.384123 4.222101 2.432589 4.449311 4.886610 14 H 3.576260 3.722247 3.074353 4.429504 3.695607 15 H 2.779914 4.602903 4.429964 3.074339 2.541402 16 H 3.509102 5.275988 4.449865 2.432497 3.749060 11 12 13 14 15 11 H 0.000000 12 H 2.873083 0.000000 13 H 5.275448 3.748579 0.000000 14 H 4.603390 2.540461 1.848876 0.000000 15 H 3.722788 3.693230 4.163395 3.192682 0.000000 16 H 4.222196 4.884781 4.357460 4.162546 1.848876 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7612171 2.7870811 2.0103890 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7262378466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598437154 A.U. after 10 cycles Convg = 0.5740D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.01D+01 4.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D+00 5.61D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.17D-02 5.62D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.29D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.20D-08 2.47D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.43D-11 8.14D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-14 1.57D-08. Inverted reduced A of dimension 264 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 -0.000045768 0.000470067 0.000251792 2 6 -0.000184844 0.000521393 -0.000226892 3 6 0.002857902 -0.000970029 -0.000021204 4 6 -0.002856850 -0.000971537 -0.000011968 5 6 0.000185805 0.000524508 -0.000226798 6 6 0.000043908 0.000464574 0.000240107 7 1 0.000000422 0.000026897 0.000046295 8 1 -0.000272007 0.000129026 0.000126592 9 1 0.000272508 0.000130175 0.000127305 10 1 -0.000008281 0.000076965 0.000012342 11 1 0.000000405 0.000026725 0.000043234 12 1 0.000006754 0.000079390 0.000013474 13 1 0.000235289 -0.000069948 -0.000020235 14 1 0.000511532 -0.000183975 -0.000167638 15 1 -0.000511882 -0.000184788 -0.000167493 16 1 -0.000234895 -0.000069444 -0.000018915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857902 RMS 0.000653454 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 = 0.30267 NET REACTION COORDINATE UP TO THIS POINT = 8.16889 # 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 0.791692 -1.169119 0.208678 2 6 0 1.432044 0.029554 -0.442221 3 6 0 1.778873 1.145284 0.200048 4 6 0 -1.778447 1.145672 0.200575 5 6 0 -1.431978 0.030178 -0.442291 6 6 0 -0.792179 -1.169262 0.207787 7 1 0 1.148412 -2.084176 -0.278600 8 1 0 1.566651 -0.016775 -1.524065 9 1 0 -1.566434 -0.015384 -1.524186 10 1 0 -1.128031 -1.225126 1.249200 11 1 0 -1.148245 -2.083665 -0.281178 12 1 0 1.126427 -1.223428 1.250532 13 1 0 2.202920 1.999686 -0.320873 14 1 0 1.646544 1.251024 1.275665 15 1 0 -1.646268 1.250767 1.276276 16 1 0 -2.202041 2.000539 -0.319952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506830 0.000000 3 C 2.516160 1.333287 0.000000 4 C 3.458893 3.459214 3.557320 0.000000 5 C 2.608981 2.864022 3.459137 1.333284 0.000000 6 C 1.583871 2.608992 3.459406 2.516287 1.506851 7 H 1.096366 2.138942 3.325056 4.384977 3.340014 8 H 2.220552 1.091169 2.089973 3.938952 3.188136 9 H 3.145581 3.188030 3.938428 2.089928 1.091169 10 H 2.184298 3.314983 3.894824 2.672703 2.128218 11 H 2.199934 3.339090 4.384714 3.325336 2.138877 12 H 1.095654 2.128093 2.672078 3.892729 3.314002 13 H 3.509033 2.119055 1.086820 4.105183 4.135963 14 H 2.779627 2.118757 1.088872 3.591307 3.730836 15 H 3.597119 3.731032 3.591795 1.088875 2.118781 16 H 4.391880 4.135976 4.104819 1.086819 2.119029 6 7 8 9 10 6 C 0.000000 7 H 2.199893 0.000000 8 H 3.145093 2.449540 0.000000 9 H 2.220503 3.633424 3.133085 0.000000 10 H 1.095655 2.873035 4.051224 3.057342 0.000000 11 H 1.096359 2.296658 3.631454 2.449028 1.754867 12 H 2.184330 1.754883 3.057482 4.050917 2.254458 13 H 4.392303 4.218021 2.432822 4.440326 4.894872 14 H 3.597988 3.713143 3.074440 4.445918 3.718909 15 H 2.779871 4.620576 4.446507 3.074426 2.529694 16 H 3.509111 5.283193 4.441000 2.432718 3.744415 11 12 13 14 15 11 H 0.000000 12 H 2.874069 0.000000 13 H 5.282579 3.743877 0.000000 14 H 4.621121 2.528649 1.849049 0.000000 15 H 3.713776 3.716200 4.234148 3.292813 0.000000 16 H 4.218141 4.892757 4.404961 4.233128 1.849049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7908480 2.7500276 1.9981779 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5164892316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598896354 A.U. after 10 cycles Convg = 0.5525D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.94D+01 4.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.60D+00 5.59D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.05D-02 5.60D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.18D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.12D-08 2.48D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-11 8.09D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-14 1.60D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.65 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 -0.000044037 0.000447651 0.000243520 2 6 -0.000180992 0.000534112 -0.000183575 3 6 0.002672632 -0.000959317 -0.000050352 4 6 -0.002671929 -0.000961140 -0.000039780 5 6 0.000182526 0.000538261 -0.000183365 6 6 0.000042000 0.000441721 0.000230473 7 1 0.000000373 0.000026657 0.000042487 8 1 -0.000254480 0.000129921 0.000143711 9 1 0.000255215 0.000131349 0.000144805 10 1 -0.000009296 0.000070166 0.000011471 11 1 0.000000548 0.000026494 0.000039038 12 1 0.000007606 0.000072798 0.000012754 13 1 0.000220916 -0.000067019 -0.000019686 14 1 0.000485541 -0.000182069 -0.000186578 15 1 -0.000486154 -0.000183137 -0.000186746 16 1 -0.000220471 -0.000066449 -0.000018176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672632 RMS 0.000617234 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 8.47157 # 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 0.791249 -1.164992 0.210911 2 6 0 1.429586 0.032403 -0.444045 3 6 0 1.803883 1.138460 0.199518 4 6 0 -1.803455 1.138833 0.200146 5 6 0 -1.429501 0.033066 -0.444108 6 6 0 -0.791757 -1.165194 0.209893 7 1 0 1.148552 -2.081071 -0.274340 8 1 0 1.540473 -0.006865 -1.528876 9 1 0 -1.540169 -0.005303 -1.528994 10 1 0 -1.129037 -1.217811 1.251022 11 1 0 -1.148271 -2.080538 -0.277305 12 1 0 1.127249 -1.215803 1.252542 13 1 0 2.226646 1.992129 -0.323648 14 1 0 1.696634 1.236431 1.278673 15 1 0 -1.696427 1.236048 1.279395 16 1 0 -2.225711 1.993035 -0.322559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506717 0.000000 3 C 2.516238 1.333279 0.000000 4 C 3.469901 3.477315 3.607338 0.000000 5 C 2.606938 2.859087 3.477200 1.333276 0.000000 6 C 1.583006 2.606960 3.470487 2.516380 1.506739 7 H 1.096510 2.138820 3.319546 4.394003 3.338376 8 H 2.220238 1.091190 2.090096 3.934970 3.162129 9 H 3.131718 3.161959 3.934289 2.090045 1.091191 10 H 2.184517 3.314036 3.906366 2.667012 2.128013 11 H 2.199617 3.337314 4.393691 3.319876 2.138746 12 H 1.095661 2.127870 2.666318 3.903956 3.312894 13 H 3.509064 2.119039 1.086821 4.152611 4.149680 14 H 2.779690 2.118668 1.088888 3.663791 3.766800 15 H 3.618727 3.767090 3.664400 1.088892 2.118697 16 H 4.399974 4.149703 4.152167 1.086821 2.119009 6 7 8 9 10 6 C 0.000000 7 H 2.199571 0.000000 8 H 3.131189 2.455564 0.000000 9 H 2.220180 3.621076 3.080643 0.000000 10 H 1.095662 2.873909 4.039864 3.060669 0.000000 11 H 1.096503 2.296824 3.618825 2.454977 1.755121 12 H 2.184551 1.755139 3.060812 4.039477 2.256287 13 H 4.400467 4.213749 2.432978 4.430743 4.903458 14 H 3.619694 3.703791 3.074492 4.461143 3.742791 15 H 2.779969 4.638025 4.461921 3.074478 2.518762 16 H 3.509151 5.290209 4.431585 2.432860 3.740105 11 12 13 14 15 11 H 0.000000 12 H 2.875098 0.000000 13 H 5.289501 3.739502 0.000000 14 H 4.638624 2.517605 1.849169 0.000000 15 H 3.704528 3.739711 4.304870 3.393061 0.000000 16 H 4.213896 4.901012 4.452357 4.303624 1.849169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8222652 2.7137033 1.9859244 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3147696783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599331091 A.U. after 10 cycles Convg = 0.6561D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.87D+01 4.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.45D+00 5.55D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.93D-02 5.57D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.07D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.03D-08 2.48D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-11 8.03D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-14 1.62D-08. Inverted reduced A of dimension 264 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 -0.000040775 0.000428958 0.000229999 2 6 -0.000155652 0.000541876 -0.000135423 3 6 0.002519027 -0.000944400 -0.000075637 4 6 -0.002518835 -0.000946713 -0.000063494 5 6 0.000157938 0.000547358 -0.000135148 6 6 0.000038537 0.000422659 0.000215456 7 1 0.000000047 0.000026678 0.000037609 8 1 -0.000233809 0.000128698 0.000153352 9 1 0.000234826 0.000130489 0.000154944 10 1 -0.000010621 0.000061914 0.000010419 11 1 0.000000973 0.000026557 0.000033768 12 1 0.000008810 0.000064695 0.000011892 13 1 0.000210305 -0.000065528 -0.000019946 14 1 0.000453004 -0.000178462 -0.000199454 15 1 -0.000453953 -0.000179931 -0.000200125 16 1 -0.000209823 -0.000064850 -0.000018211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519027 RMS 0.000586093 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 8.77425 # 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 0.790811 -1.160810 0.213115 2 6 0 1.427266 0.035435 -0.445545 3 6 0 1.828898 1.131431 0.198742 4 6 0 -1.828476 1.131783 0.199491 5 6 0 -1.427150 0.036154 -0.445601 6 6 0 -0.791344 -1.161075 0.211949 7 1 0 1.148637 -2.077751 -0.270447 8 1 0 1.514879 0.003535 -1.532755 9 1 0 -1.514442 0.005319 -1.532868 10 1 0 -1.130139 -1.210938 1.252732 11 1 0 -1.148227 -2.077185 -0.273863 12 1 0 1.128137 -1.208578 1.254472 13 1 0 2.250632 1.984316 -0.326532 14 1 0 1.746382 1.221366 1.280756 15 1 0 -1.746288 1.220813 1.281611 16 1 0 -2.249633 1.985288 -0.325238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506622 0.000000 3 C 2.516386 1.333274 0.000000 4 C 3.480924 3.495412 3.657374 0.000000 5 C 2.604991 2.854417 3.495234 1.333270 0.000000 6 C 1.582155 2.605027 3.481584 2.516545 1.506645 7 H 1.096656 2.138656 3.313871 4.402858 3.336758 8 H 2.219918 1.091200 2.090176 3.930857 3.136639 9 H 3.118093 3.136372 3.929952 2.090121 1.091201 10 H 2.184803 3.313293 3.918352 2.661829 2.127860 11 H 2.199263 3.335537 4.402481 3.314254 2.138573 12 H 1.095671 2.127699 2.661066 3.915588 3.311963 13 H 3.509147 2.119016 1.086823 4.200313 4.163604 14 H 2.779881 2.118580 1.088877 3.735876 3.802150 15 H 3.640148 3.802583 3.736650 1.088882 2.118614 16 H 4.408181 4.163651 4.199768 1.086823 2.118983 6 7 8 9 10 6 C 0.000000 7 H 2.199210 0.000000 8 H 3.117526 2.461566 0.000000 9 H 2.219850 3.609000 3.029321 0.000000 10 H 1.095672 2.874762 4.028647 3.063746 0.000000 11 H 1.096647 2.296867 3.606430 2.460900 1.755336 12 H 2.184838 1.755352 3.063890 4.028155 2.258277 13 H 4.408749 4.209267 2.433064 4.421251 4.912569 14 H 3.641213 3.694280 3.074500 4.475291 3.767129 15 H 2.780195 4.655105 4.476341 3.074486 2.508761 16 H 3.509242 5.297125 4.422329 2.432931 3.736190 11 12 13 14 15 11 H 0.000000 12 H 2.876129 0.000000 13 H 5.296301 3.735524 0.000000 14 H 4.655753 2.507498 1.849253 0.000000 15 H 3.695127 3.763641 4.375435 3.492670 0.000000 16 H 4.209444 4.909745 4.500266 4.373892 1.849254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8556062 2.6777816 1.9734521 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1163884803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599742028 A.U. after 10 cycles Convg = 0.7851D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.80D+01 4.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.29D+00 5.51D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.80D-02 5.54D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.95D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.94D-08 2.46D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.40D-11 7.94D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-14 1.61D-08. Inverted reduced A of dimension 264 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 -0.000038114 0.000414532 0.000213197 2 6 -0.000114928 0.000544733 -0.000088212 3 6 0.002373515 -0.000928260 -0.000101929 4 6 -0.002374149 -0.000931420 -0.000088059 5 6 0.000118198 0.000551970 -0.000087940 6 6 0.000035711 0.000407978 0.000197114 7 1 -0.000000478 0.000026870 0.000032125 8 1 -0.000210571 0.000125428 0.000157250 9 1 0.000211933 0.000127670 0.000159514 10 1 -0.000010913 0.000054414 0.000009107 11 1 0.000001594 0.000026827 0.000027919 12 1 0.000008927 0.000057418 0.000010804 13 1 0.000201962 -0.000064504 -0.000020128 14 1 0.000414008 -0.000174003 -0.000200652 15 1 -0.000415229 -0.000175960 -0.000201989 16 1 -0.000201467 -0.000063692 -0.000018122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002374149 RMS 0.000556116 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 9.07694 # 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 0.790376 -1.156517 0.215252 2 6 0 1.425228 0.038636 -0.446748 3 6 0 1.853961 1.124165 0.197771 4 6 0 -1.853556 1.124490 0.198666 5 6 0 -1.425066 0.039429 -0.446795 6 6 0 -0.790937 -1.156852 0.213910 7 1 0 1.148645 -2.074191 -0.266921 8 1 0 1.490235 0.014322 -1.535741 9 1 0 -1.489610 0.016393 -1.535845 10 1 0 -1.131303 -1.204458 1.254300 11 1 0 -1.148085 -2.073579 -0.270870 12 1 0 1.129049 -1.201690 1.256302 13 1 0 2.275108 1.976187 -0.329375 14 1 0 1.795455 1.205794 1.281985 15 1 0 -1.795524 1.205014 1.282995 16 1 0 -2.274039 1.977241 -0.327831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506543 0.000000 3 C 2.516552 1.333264 0.000000 4 C 3.491940 3.513696 3.707517 0.000000 5 C 2.603224 2.850294 3.513423 1.333260 0.000000 6 C 1.581313 2.603276 3.492677 2.516727 1.506566 7 H 1.096802 2.138428 3.308005 4.411524 3.335226 8 H 2.219605 1.091203 2.090243 3.927032 3.112140 9 H 3.104899 3.111737 3.925819 2.090183 1.091204 10 H 2.185124 3.312808 3.930718 2.657069 2.127740 11 H 2.198851 3.333815 4.411063 3.308443 2.138333 12 H 1.095684 2.127560 2.656236 3.927549 3.311256 13 H 3.509257 2.119004 1.086825 4.248539 4.178051 14 H 2.780039 2.118453 1.088856 3.807292 3.836775 15 H 3.661117 3.837407 3.808279 1.088862 2.118490 16 H 4.416561 4.178146 4.247868 1.086825 2.118967 6 7 8 9 10 6 C 0.000000 7 H 2.198792 0.000000 8 H 3.104300 2.467484 0.000000 9 H 2.219526 3.597374 2.979846 0.000000 10 H 1.095686 2.875537 4.017738 3.066558 0.000000 11 H 1.096793 2.296733 3.594435 2.466736 1.755505 12 H 2.185163 1.755520 3.066700 4.017112 2.260354 13 H 4.417208 4.204568 2.433158 4.412422 4.922212 14 H 3.662281 3.684532 3.074467 4.488484 3.791568 15 H 2.780386 4.671569 4.489904 3.074453 2.499513 16 H 3.509361 5.304015 4.413826 2.433013 3.732585 11 12 13 14 15 11 H 0.000000 12 H 2.877113 0.000000 13 H 5.303045 3.731854 0.000000 14 H 4.672266 2.498146 1.849340 0.000000 15 H 3.685490 3.787620 4.445728 3.590979 0.000000 16 H 4.204778 4.918952 4.549147 4.443806 1.849343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8911587 2.6420551 1.9606992 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9195276034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600129077 A.U. after 10 cycles Convg = 0.8274D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.72D+01 4.74D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.13D+00 5.47D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.67D-02 5.50D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.83D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.84D-08 2.44D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.38D-11 7.82D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-14 1.58D-08. Inverted reduced A of dimension 264 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 -0.000035609 0.000402309 0.000195016 2 6 -0.000066367 0.000540420 -0.000045524 3 6 0.002218661 -0.000907933 -0.000124249 4 6 -0.002220092 -0.000912268 -0.000108530 5 6 0.000070670 0.000549825 -0.000045154 6 6 0.000033042 0.000395352 0.000176975 7 1 -0.000001108 0.000027011 0.000027296 8 1 -0.000185361 0.000120404 0.000156902 9 1 0.000187043 0.000123161 0.000159985 10 1 -0.000009600 0.000049153 0.000007817 11 1 0.000002349 0.000027066 0.000022621 12 1 0.000007301 0.000052608 0.000009797 13 1 0.000193648 -0.000063403 -0.000019824 14 1 0.000385156 -0.000169489 -0.000196803 15 1 -0.000386570 -0.000171781 -0.000198826 16 1 -0.000193163 -0.000062436 -0.000017498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220092 RMS 0.000524562 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 9.37962 # 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 0.789952 -1.152104 0.217325 2 6 0 1.423493 0.041985 -0.447670 3 6 0 1.879001 1.116675 0.196613 4 6 0 -1.878623 1.116963 0.197683 5 6 0 -1.423270 0.042876 -0.447704 6 6 0 -0.790546 -1.152520 0.215769 7 1 0 1.148585 -2.070422 -0.263681 8 1 0 1.466488 0.025506 -1.537904 9 1 0 -1.465618 0.027943 -1.537987 10 1 0 -1.132481 -1.198301 1.255741 11 1 0 -1.147845 -2.069746 -0.268282 12 1 0 1.129919 -1.195037 1.258062 13 1 0 2.299917 1.967778 -0.332205 14 1 0 1.844177 1.189608 1.282451 15 1 0 -1.844457 1.188544 1.283639 16 1 0 -2.298769 1.968930 -0.330355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506466 0.000000 3 C 2.516706 1.333246 0.000000 4 C 3.502905 3.532142 3.757624 0.000000 5 C 2.601651 2.846763 3.531739 1.333242 0.000000 6 C 1.580498 2.601723 3.503725 2.516902 1.506489 7 H 1.096948 2.138151 3.301964 4.419985 3.333816 8 H 2.219300 1.091205 2.090302 3.923430 3.088614 9 H 3.092123 3.088033 3.921817 2.090236 1.091208 10 H 2.185450 3.312541 3.943335 2.652671 2.127628 11 H 2.198395 3.332172 4.419412 3.302465 2.138042 12 H 1.095698 2.127423 2.651756 3.939679 3.310716 13 H 3.509364 2.118993 1.086828 4.297076 4.192936 14 H 2.780198 2.118333 1.088842 3.878304 3.871000 15 H 3.681816 3.871890 3.879553 1.088850 2.118373 16 H 4.425042 4.193103 4.296253 1.086827 2.118951 6 7 8 9 10 6 C 0.000000 7 H 2.198328 0.000000 8 H 3.091491 2.473382 0.000000 9 H 2.219207 3.586231 2.932107 0.000000 10 H 1.095699 2.876196 4.007093 3.069132 0.000000 11 H 1.096938 2.296435 3.582842 2.472535 1.755648 12 H 2.185490 1.755662 3.069271 4.006293 2.262404 13 H 4.425776 4.199681 2.433255 4.404103 4.932240 14 H 3.683089 3.674530 3.074440 4.501009 3.816192 15 H 2.780586 4.687575 4.502901 3.074425 2.490927 16 H 3.509479 5.310844 4.405931 2.433094 3.729247 11 12 13 14 15 11 H 0.000000 12 H 2.878029 0.000000 13 H 5.309685 3.728437 0.000000 14 H 4.688322 2.489436 1.849421 0.000000 15 H 3.675620 3.811696 4.515971 3.688635 0.000000 16 H 4.199927 4.928454 4.598686 4.513589 1.849427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9289416 2.6065950 1.9477115 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7241988142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600493363 A.U. after 10 cycles Convg = 0.7183D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.64D+01 4.71D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.98D+00 5.42D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D-02 5.45D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.70D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.73D-08 2.41D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.36D-11 7.69D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-14 1.54D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.05 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 -0.000031777 0.000388404 0.000179507 2 6 -0.000025841 0.000532745 -0.000011197 3 6 0.002079012 -0.000885790 -0.000137405 4 6 -0.002080910 -0.000891209 -0.000119523 5 6 0.000031052 0.000544567 -0.000010505 6 6 0.000028908 0.000380642 0.000158597 7 1 -0.000001556 0.000026873 0.000023820 8 1 -0.000163494 0.000116310 0.000157268 9 1 0.000165409 0.000119629 0.000161268 10 1 -0.000008676 0.000044487 0.000006949 11 1 0.000002997 0.000027038 0.000018403 12 1 0.000005999 0.000048554 0.000009335 13 1 0.000184747 -0.000062226 -0.000019751 14 1 0.000350062 -0.000163169 -0.000198511 15 1 -0.000351686 -0.000165784 -0.000201201 16 1 -0.000184248 -0.000061070 -0.000017055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080910 RMS 0.000495773 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 9.68230 # 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 0.789533 -1.147546 0.219364 2 6 0 1.422096 0.045464 -0.448331 3 6 0 1.904062 1.108945 0.195256 4 6 0 -1.903721 1.109190 0.196541 5 6 0 -1.421793 0.046485 -0.448344 6 6 0 -0.790167 -1.148063 0.217538 7 1 0 1.148475 -2.066449 -0.260624 8 1 0 1.443801 0.036982 -1.539284 9 1 0 -1.442623 0.039890 -1.539330 10 1 0 -1.133672 -1.192413 1.257070 11 1 0 -1.147509 -2.065687 -0.266052 12 1 0 1.130720 -1.188518 1.259795 13 1 0 2.325198 1.959020 -0.335044 14 1 0 1.892146 1.172973 1.282128 15 1 0 -1.892693 1.171553 1.283529 16 1 0 -2.323956 1.960297 -0.332815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506395 0.000000 3 C 2.516845 1.333224 0.000000 4 C 3.513830 3.550835 3.807783 0.000000 5 C 2.600290 2.843889 3.550261 1.333219 0.000000 6 C 1.579701 2.600384 3.514748 2.517069 1.506418 7 H 1.097092 2.137822 3.295735 4.428271 3.332568 8 H 2.219012 1.091202 2.090353 3.920284 3.066247 9 H 3.079859 3.065440 3.918159 2.090279 1.091205 10 H 2.185764 3.312504 3.956201 2.648598 2.127515 11 H 2.197896 3.330624 4.427548 3.296315 2.137693 12 H 1.095712 2.127277 2.647572 3.951936 3.310331 13 H 3.509471 2.118991 1.086831 4.346096 4.208393 14 H 2.780293 2.118186 1.088822 3.948566 3.904574 15 H 3.702027 3.905796 3.950140 1.088831 2.118233 16 H 4.433667 4.208661 4.345088 1.086830 2.118943 6 7 8 9 10 6 C 0.000000 7 H 2.197818 0.000000 8 H 3.079184 2.479236 0.000000 9 H 2.218900 3.575688 2.886426 0.000000 10 H 1.095714 2.876722 3.996796 3.071462 0.000000 11 H 1.097081 2.295991 3.571726 2.478262 1.755763 12 H 2.185805 1.755778 3.071598 3.995771 2.264397 13 H 4.434502 4.194594 2.433369 4.396571 4.942685 14 H 3.703426 3.664286 3.074387 4.512781 3.840735 15 H 2.780741 4.702953 4.515276 3.074372 2.482971 16 H 3.509601 5.317675 4.398943 2.433185 3.726136 11 12 13 14 15 11 H 0.000000 12 H 2.878883 0.000000 13 H 5.316269 3.725222 0.000000 14 H 4.703752 2.481311 1.849500 0.000000 15 H 3.665546 3.835560 4.585900 3.784839 0.000000 16 H 4.194881 4.938241 4.649154 4.582950 1.849507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9690748 2.5713482 1.9344741 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5296724412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600833573 A.U. after 10 cycles Convg = 0.6728D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.56D+01 4.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.81D+00 5.36D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.41D-02 5.40D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.63D-08 2.37D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.32D-11 7.53D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-14 1.49D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.15 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 -0.000028271 0.000373405 0.000165783 2 6 0.000016808 0.000519296 0.000019484 3 6 0.001930029 -0.000857346 -0.000153204 4 6 -0.001932203 -0.000863870 -0.000132495 5 6 -0.000010686 0.000533979 0.000020684 6 6 0.000024879 0.000364395 0.000140899 7 1 -0.000001795 0.000026321 0.000021257 8 1 -0.000139342 0.000110283 0.000154977 9 1 0.000141480 0.000114297 0.000160086 10 1 -0.000008801 0.000038283 0.000006140 11 1 0.000003525 0.000026612 0.000014792 12 1 0.000005727 0.000043049 0.000009083 13 1 0.000175478 -0.000061030 -0.000019872 14 1 0.000308136 -0.000152450 -0.000193701 15 1 -0.000310017 -0.000155623 -0.000197190 16 1 -0.000174945 -0.000059602 -0.000016723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932203 RMS 0.000464622 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 9.98498 # 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 0.789117 -1.142810 0.221398 2 6 0 1.421163 0.049032 -0.448737 3 6 0 1.929212 1.100987 0.193680 4 6 0 -1.928922 1.101175 0.195241 5 6 0 -1.420755 0.050229 -0.448718 6 6 0 -0.789803 -1.143453 0.219221 7 1 0 1.148302 -2.062265 -0.257676 8 1 0 1.422632 0.048515 -1.539923 9 1 0 -1.421050 0.052051 -1.539909 10 1 0 -1.134895 -1.186825 1.258287 11 1 0 -1.147045 -2.061382 -0.264186 12 1 0 1.131439 -1.182108 1.261539 13 1 0 2.351229 1.949789 -0.337963 14 1 0 1.938952 1.156182 1.281029 15 1 0 -1.939852 1.154296 1.282694 16 1 0 -2.349868 1.951229 -0.335247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506336 0.000000 3 C 2.516984 1.333200 0.000000 4 C 3.524754 3.569983 3.858134 0.000000 5 C 2.599217 2.841918 3.569180 1.333194 0.000000 6 C 1.578922 2.599338 3.525791 2.517245 1.506359 7 H 1.097235 2.137413 3.289332 4.436416 3.331543 8 H 2.218749 1.091188 2.090383 3.918137 3.045584 9 H 3.068344 3.044477 3.915336 2.090297 1.091192 10 H 2.186070 3.312809 3.969411 2.644899 2.127412 11 H 2.197337 3.329204 4.435490 3.290011 2.137257 12 H 1.095728 2.127132 2.643726 3.964364 3.310185 13 H 3.509593 2.119002 1.086834 4.395923 4.224743 14 H 2.780342 2.118012 1.088792 4.017761 3.937358 15 H 3.721601 3.939020 4.019757 1.088804 2.118068 16 H 4.442540 4.225152 4.394679 1.086833 2.118946 6 7 8 9 10 6 C 0.000000 7 H 2.197247 0.000000 8 H 3.067612 2.484916 0.000000 9 H 2.218612 3.565953 2.843685 0.000000 10 H 1.095732 2.877069 3.987103 3.073531 0.000000 11 H 1.097223 2.295356 3.561237 2.483776 1.755825 12 H 2.186113 1.755840 3.073665 3.985782 2.266341 13 H 4.443498 4.189279 2.433484 4.390464 4.953728 14 H 3.723152 3.653921 3.074294 4.523981 3.865066 15 H 2.780870 4.717594 4.527275 3.074278 2.475762 16 H 3.509743 5.324598 4.393555 2.433267 3.723291 11 12 13 14 15 11 H 0.000000 12 H 2.879660 0.000000 13 H 5.322861 3.722241 0.000000 14 H 4.718451 2.473875 1.849573 0.000000 15 H 3.655402 3.859023 4.655396 3.878805 0.000000 16 H 4.189616 4.948437 4.701098 4.651712 1.849581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0116600 2.5361243 1.9208857 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3325675487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601147186 A.U. after 10 cycles Convg = 0.7609D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.48D+01 4.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.65D+00 5.30D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.27D-02 5.34D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.44D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.52D-08 2.33D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.29D-11 7.33D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-14 1.53D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.25 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 -0.000024881 0.000356208 0.000153093 2 6 0.000065653 0.000495884 0.000048299 3 6 0.001760576 -0.000815300 -0.000169725 4 6 -0.001763146 -0.000823491 -0.000145092 5 6 -0.000058315 0.000514433 0.000050180 6 6 0.000020824 0.000345486 0.000123043 7 1 -0.000001996 0.000025392 0.000019097 8 1 -0.000112445 0.000101420 0.000147190 9 1 0.000114914 0.000106387 0.000153791 10 1 -0.000008556 0.000031959 0.000005062 11 1 0.000004097 0.000025850 0.000011280 12 1 0.000004944 0.000037673 0.000008761 13 1 0.000164443 -0.000059916 -0.000020418 14 1 0.000275425 -0.000139905 -0.000181549 15 1 -0.000277653 -0.000143976 -0.000186334 16 1 -0.000163882 -0.000058104 -0.000016678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763146 RMS 0.000428897 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 10.28766 # 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 0.788716 -1.137903 0.223461 2 6 0 1.420756 0.052642 -0.448877 3 6 0 1.954411 1.092857 0.191854 4 6 0 -1.954194 1.092968 0.193776 5 6 0 -1.420202 0.054082 -0.448812 6 6 0 -0.789469 -1.138711 0.220815 7 1 0 1.148066 -2.057905 -0.254760 8 1 0 1.403072 0.060001 -1.539877 9 1 0 -1.400937 0.064394 -1.539768 10 1 0 -1.136169 -1.181612 1.259387 11 1 0 -1.146423 -2.056852 -0.262717 12 1 0 1.132041 -1.175800 1.263344 13 1 0 2.377889 1.940090 -0.341139 14 1 0 1.984879 1.139370 1.279199 15 1 0 -1.986272 1.136842 1.281200 16 1 0 -2.376375 1.941748 -0.337778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506290 0.000000 3 C 2.517167 1.333180 0.000000 4 C 3.535706 3.589647 3.908605 0.000000 5 C 2.598480 2.840958 3.588526 1.333173 0.000000 6 C 1.578188 2.598635 3.536893 2.517480 1.506313 7 H 1.097375 2.136925 3.282827 4.444457 3.330787 8 H 2.218506 1.091169 2.090372 3.917117 3.026769 9 H 3.057626 3.025249 3.913389 2.090271 1.091175 10 H 2.186375 3.313519 3.983029 2.641668 2.127336 11 H 2.196725 3.327917 4.443250 3.283633 2.136733 12 H 1.095748 2.126999 2.640301 3.976950 3.310292 13 H 3.509741 2.119002 1.086839 4.446424 4.241947 14 H 2.780532 2.117890 1.088766 4.086146 3.969691 15 H 3.740833 3.971963 4.088715 1.088782 2.117959 16 H 4.451634 4.242555 4.444866 1.086837 2.118934 6 7 8 9 10 6 C 0.000000 7 H 2.196618 0.000000 8 H 3.056826 2.490397 0.000000 9 H 2.218334 3.557079 2.804013 0.000000 10 H 1.095752 2.877197 3.978094 3.075371 0.000000 11 H 1.097362 2.294503 3.551356 2.489041 1.755834 12 H 2.186422 1.755849 3.075502 3.976367 2.268220 13 H 4.452748 4.183764 2.433511 4.385712 4.965411 14 H 3.742571 3.643604 3.074203 4.534964 3.889510 15 H 2.781168 4.731771 4.539352 3.074187 2.469490 16 H 3.509918 5.331585 4.389788 2.433253 3.720811 11 12 13 14 15 11 H 0.000000 12 H 2.880367 0.000000 13 H 5.329397 3.719580 0.000000 14 H 4.732694 2.467305 1.849623 0.000000 15 H 3.645368 3.882333 4.724732 3.971152 0.000000 16 H 4.184163 4.959000 4.754265 4.720060 1.849634 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0565198 2.5009303 1.9069129 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1301435860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601434226 A.U. after 10 cycles Convg = 0.9045D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.39D+01 4.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.49D+00 5.24D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.14D-02 5.28D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.31D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.41D-08 2.28D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.25D-11 7.10D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-14 1.55D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.35 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 -0.000021133 0.000337712 0.000143577 2 6 0.000110165 0.000467616 0.000070428 3 6 0.001598781 -0.000768039 -0.000179694 4 6 -0.001602073 -0.000778908 -0.000149623 5 6 -0.000101124 0.000491553 0.000073072 6 6 0.000016254 0.000324622 0.000106534 7 1 -0.000002073 0.000024251 0.000017557 8 1 -0.000088958 0.000092774 0.000138324 9 1 0.000091914 0.000099077 0.000147120 10 1 -0.000007554 0.000027279 0.000003783 11 1 0.000004684 0.000024956 0.000007929 12 1 0.000003131 0.000034443 0.000008535 13 1 0.000152155 -0.000058784 -0.000021341 14 1 0.000244288 -0.000128467 -0.000171311 15 1 -0.000246866 -0.000133672 -0.000178072 16 1 -0.000151590 -0.000056413 -0.000016817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602073 RMS 0.000394437 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 10.59034 # 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 0.788332 -1.132808 0.225593 2 6 0 1.420900 0.056258 -0.448787 3 6 0 1.979626 1.084567 0.189772 4 6 0 -1.979515 1.084568 0.192180 5 6 0 -1.420141 0.058040 -0.448655 6 6 0 -0.789175 -1.133841 0.222300 7 1 0 1.147804 -2.053407 -0.251702 8 1 0 1.385131 0.071371 -1.539240 9 1 0 -1.382221 0.076962 -1.538985 10 1 0 -1.137502 -1.176751 1.260351 11 1 0 -1.145629 -2.052114 -0.261659 12 1 0 1.132453 -1.169424 1.265280 13 1 0 2.405073 1.929938 -0.344617 14 1 0 2.029929 1.122559 1.276688 15 1 0 -2.032013 1.119133 1.279127 16 1 0 -2.403355 1.931895 -0.340380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506256 0.000000 3 C 2.517383 1.333174 0.000000 4 C 3.546667 3.609859 3.959142 0.000000 5 C 2.598092 2.841041 3.608291 1.333165 0.000000 6 C 1.577511 2.598292 3.548049 2.517767 1.506279 7 H 1.097512 2.136378 3.276234 4.452420 3.330366 8 H 2.218299 1.091145 2.090329 3.917298 3.009834 9 H 3.047717 3.007731 3.912274 2.090206 1.091153 10 H 2.186662 3.314646 3.997022 2.638851 2.127274 11 H 2.196074 3.326758 4.450817 3.277210 2.136135 12 H 1.095769 2.126857 2.637213 3.989532 3.310585 13 H 3.509901 2.118992 1.086843 4.497489 4.259940 14 H 2.780835 2.117824 1.088742 4.153702 4.001623 15 H 3.759724 4.004747 4.157059 1.088762 2.117909 16 H 4.460897 4.260832 4.495503 1.086842 2.118907 6 7 8 9 10 6 C 0.000000 7 H 2.195944 0.000000 8 H 3.046828 2.495748 0.000000 9 H 2.218078 3.549169 2.767358 0.000000 10 H 1.095774 2.877056 3.969785 3.077006 0.000000 11 H 1.097498 2.293455 3.542054 2.494094 1.755801 12 H 2.186716 1.755818 3.077133 3.967488 2.269972 13 H 4.462214 4.178086 2.433450 4.382195 4.977678 14 H 3.761704 3.633302 3.074120 4.545773 3.914040 15 H 2.781622 4.745491 4.551688 3.074102 2.464059 16 H 3.510117 5.338654 4.387646 2.433135 3.718656 11 12 13 14 15 11 H 0.000000 12 H 2.881031 0.000000 13 H 5.335832 3.717173 0.000000 14 H 4.746496 2.461458 1.849655 0.000000 15 H 3.635451 3.905321 4.793921 4.061944 0.000000 16 H 4.178565 4.969734 4.808430 4.787895 1.849670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1036479 2.4658172 1.8925938 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9220667702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601696230 A.U. after 11 cycles Convg = 0.4031D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.31D+01 4.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.33D+00 5.18D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.01D-02 5.22D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.19D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.31D-08 2.22D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.21D-11 7.23D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.26D-14 1.58D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.45 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 -0.000017669 0.000321018 0.000137105 2 6 0.000147807 0.000438261 0.000086189 3 6 0.001447316 -0.000722143 -0.000186363 4 6 -0.001451437 -0.000736853 -0.000148698 5 6 -0.000136658 0.000469846 0.000089881 6 6 0.000011698 0.000304240 0.000089951 7 1 -0.000001941 0.000023036 0.000017081 8 1 -0.000069178 0.000084575 0.000128714 9 1 0.000072737 0.000092708 0.000140614 10 1 -0.000006488 0.000023592 0.000002274 11 1 0.000005276 0.000024052 0.000004796 12 1 0.000000884 0.000032903 0.000008544 13 1 0.000139917 -0.000057572 -0.000022034 14 1 0.000213909 -0.000118217 -0.000161058 15 1 -0.000216861 -0.000125004 -0.000170584 16 1 -0.000139313 -0.000054441 -0.000016413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451437 RMS 0.000362380 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 10.89302 # 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 0.787957 -1.127485 0.227840 2 6 0 1.421603 0.059849 -0.448520 3 6 0 2.004818 1.076108 0.187442 4 6 0 -2.004860 1.075947 0.190527 5 6 0 -1.420552 0.062122 -0.448289 6 6 0 -0.788925 -1.128840 0.223622 7 1 0 1.147571 -2.048804 -0.248269 8 1 0 1.368818 0.082546 -1.538121 9 1 0 -1.364810 0.089856 -1.537637 10 1 0 -1.138940 -1.172248 1.261106 11 1 0 -1.144629 -2.047162 -0.261097 12 1 0 1.132575 -1.162735 1.267430 13 1 0 2.432730 1.919333 -0.348377 14 1 0 2.073981 1.105737 1.273558 15 1 0 -2.077050 1.101018 1.276587 16 1 0 -2.430727 1.921710 -0.342909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506232 0.000000 3 C 2.517580 1.333180 0.000000 4 C 3.557574 3.630632 4.009679 0.000000 5 C 2.598043 2.842157 3.628427 1.333170 0.000000 6 C 1.576888 2.598306 3.559228 2.518070 1.506256 7 H 1.097647 2.135793 3.269524 4.460317 3.330356 8 H 2.218151 1.091115 2.090270 3.918772 2.994785 9 H 3.038623 2.991851 3.911903 2.090117 1.091126 10 H 2.186910 3.316213 4.011368 2.636349 2.127206 11 H 2.195393 3.325684 4.458141 3.270744 2.135474 12 H 1.095788 2.126673 2.634312 4.001864 3.310955 13 H 3.510044 2.118982 1.086848 4.549057 4.278668 14 H 2.781126 2.117789 1.088719 4.220283 4.033070 15 H 3.778143 4.037401 4.224749 1.088746 2.117898 16 H 4.470265 4.279968 4.546469 1.086845 2.118874 6 7 8 9 10 6 C 0.000000 7 H 2.195229 0.000000 8 H 3.037605 2.501064 0.000000 9 H 2.217859 3.542371 2.733637 0.000000 10 H 1.095796 2.876577 3.962200 3.078455 0.000000 11 H 1.097630 2.292236 3.533250 2.498976 1.755737 12 H 2.186972 1.755758 3.078580 3.959080 2.271543 13 H 4.471868 4.172261 2.433348 4.379798 4.990504 14 H 3.780467 3.622888 3.074038 4.556326 3.938557 15 H 2.782134 4.758649 4.564414 3.074019 2.459274 16 H 3.510317 5.345854 4.387208 2.432950 3.716740 11 12 13 14 15 11 H 0.000000 12 H 2.881712 0.000000 13 H 5.342115 3.714886 0.000000 14 H 4.759767 2.456063 1.849679 0.000000 15 H 3.625593 3.927640 4.862948 4.151035 0.000000 16 H 4.172851 4.980373 4.863460 4.855015 1.849700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1531492 2.4308582 1.8780030 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7093668022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758245. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601934776 A.U. after 10 cycles Convg = 0.8668D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.22D+01 4.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.17D+00 5.12D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.89D-02 5.16D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.07D-05 9.80D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.22D-08 2.21D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.16D-11 7.37D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-14 1.61D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.55 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 -0.000015288 0.000306146 0.000133577 2 6 0.000178189 0.000408443 0.000097294 3 6 0.001301155 -0.000677500 -0.000191551 4 6 -0.001305927 -0.000697950 -0.000142801 5 6 -0.000164109 0.000450736 0.000102499 6 6 0.000007407 0.000283832 0.000071107 7 1 -0.000001549 0.000021817 0.000017789 8 1 -0.000052370 0.000076420 0.000118185 9 1 0.000056641 0.000087215 0.000134737 10 1 -0.000005915 0.000019669 0.000000379 11 1 0.000006004 0.000023242 0.000001502 12 1 -0.000001385 0.000032187 0.000008866 13 1 0.000127954 -0.000056388 -0.000022316 14 1 0.000185906 -0.000108495 -0.000150347 15 1 -0.000189375 -0.000117418 -0.000163798 16 1 -0.000127339 -0.000051956 -0.000015122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305927 RMS 0.000331877 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 11.19570 # 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 0.787571 -1.121896 0.230280 2 6 0 1.422848 0.063377 -0.448121 3 6 0 2.029931 1.067480 0.184843 4 6 0 -2.030195 1.067076 0.188912 5 6 0 -1.421371 0.066378 -0.447736 6 6 0 -0.788727 -1.123737 0.224678 7 1 0 1.147448 -2.044127 -0.244165 8 1 0 1.354107 0.093411 -1.536619 9 1 0 -1.348491 0.103278 -1.535770 10 1 0 -1.140602 -1.168271 1.261507 11 1 0 -1.143355 -2.041966 -0.261295 12 1 0 1.132274 -1.155469 1.269917 13 1 0 2.460807 1.908255 -0.352456 14 1 0 2.116941 1.088933 1.269844 15 1 0 -2.121452 1.082298 1.273706 16 1 0 -2.458379 1.911254 -0.345185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506213 0.000000 3 C 2.517715 1.333198 0.000000 4 C 3.568349 3.651948 4.060128 0.000000 5 C 2.598293 2.844221 3.648815 1.333186 0.000000 6 C 1.576309 2.598646 3.570413 2.518369 1.506238 7 H 1.097780 2.135186 3.262656 4.468171 3.330842 8 H 2.218077 1.091080 2.090211 3.921604 2.981555 9 H 3.030304 2.977397 3.912024 2.090013 1.091096 10 H 2.187107 3.318293 4.026173 2.634124 2.127135 11 H 2.194687 3.324571 4.465136 3.264248 2.134752 12 H 1.095807 2.126423 2.631478 4.013662 3.311245 13 H 3.510144 2.118982 1.086852 4.601060 4.298010 14 H 2.781309 2.117766 1.088695 4.285747 4.063909 15 H 3.796001 4.070006 4.291832 1.088732 2.117916 16 H 4.479659 4.299903 4.597588 1.086847 2.118836 6 7 8 9 10 6 C 0.000000 7 H 2.194471 0.000000 8 H 3.029084 2.506435 0.000000 9 H 2.217674 3.536849 2.702616 0.000000 10 H 1.095817 2.875648 3.955367 3.079743 0.000000 11 H 1.097760 2.290868 3.524713 2.503685 1.755642 12 H 2.187184 1.755673 3.079863 3.951015 2.272928 13 H 4.481687 4.166289 2.433246 4.378233 5.004002 14 H 3.798840 3.612230 3.073957 4.566422 3.963159 15 H 2.782661 4.771181 4.577699 3.073940 2.455050 16 H 3.510505 5.353245 4.388520 2.432719 3.715032 11 12 13 14 15 11 H 0.000000 12 H 2.882529 0.000000 13 H 5.348134 3.712613 0.000000 14 H 4.772468 2.450900 1.849699 0.000000 15 H 3.615788 3.948967 4.931906 4.238400 0.000000 16 H 4.167046 4.990604 4.919192 4.921187 1.849729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2050925 2.3961718 1.8632294 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4936918911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758391. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602150805 A.U. after 10 cycles Convg = 0.8859D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.14D+01 4.46D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.01D+00 5.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.76D-02 5.10D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.95D-05 9.43D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.12D-08 2.21D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-11 7.50D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-14 1.64D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.65 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 -0.000013814 0.000291732 0.000134207 2 6 0.000200573 0.000377015 0.000105281 3 6 0.001157278 -0.000632176 -0.000197638 4 6 -0.001162496 -0.000661086 -0.000131936 5 6 -0.000182614 0.000435702 0.000112837 6 6 0.000003015 0.000260551 0.000048289 7 1 -0.000000902 0.000020599 0.000019868 8 1 -0.000038011 0.000067941 0.000107013 9 1 0.000043221 0.000082704 0.000130793 10 1 -0.000006327 0.000014255 -0.000002467 11 1 0.000007033 0.000022594 -0.000002619 12 1 -0.000003588 0.000031691 0.000009456 13 1 0.000116062 -0.000055140 -0.000022540 14 1 0.000157694 -0.000097733 -0.000138884 15 1 -0.000161762 -0.000109923 -0.000158735 16 1 -0.000115361 -0.000048725 -0.000012928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162496 RMS 0.000302174 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 11.49838 # 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 0.787145 -1.115979 0.233070 2 6 0 1.424643 0.066761 -0.447625 3 6 0 2.054907 1.058706 0.181893 4 6 0 -2.055499 1.057927 0.187471 5 6 0 -1.422512 0.070899 -0.446993 6 6 0 -0.788597 -1.118595 0.225288 7 1 0 1.147574 -2.039427 -0.238885 8 1 0 1.341121 0.103661 -1.534837 9 1 0 -1.333034 0.117526 -1.533384 10 1 0 -1.142742 -1.165253 1.261274 11 1 0 -1.141659 -2.036453 -0.262809 12 1 0 1.131319 -1.147233 1.272973 13 1 0 2.489337 1.896621 -0.357017 14 1 0 2.158513 1.072396 1.265531 15 1 0 -2.165237 1.062772 1.270636 16 1 0 -2.486223 1.900601 -0.346960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506195 0.000000 3 C 2.517756 1.333222 0.000000 4 C 3.578906 3.673846 4.110410 0.000000 5 C 2.598798 2.847158 3.669292 1.333207 0.000000 6 C 1.575763 2.599291 3.581625 2.518674 1.506223 7 H 1.097911 2.134565 3.255570 4.476054 3.331986 8 H 2.218086 1.091040 2.090159 3.926066 2.970210 9 H 3.022755 2.964157 3.912306 2.089892 1.091066 10 H 2.187257 3.321093 4.041783 2.632243 2.127092 11 H 2.193959 3.323187 4.471667 3.257766 2.133948 12 H 1.095824 2.126095 2.628619 4.024532 3.311222 13 H 3.510188 2.119002 1.086855 4.653537 4.317861 14 H 2.781297 2.117728 1.088666 4.349750 4.093834 15 H 3.813142 4.102645 4.358324 1.088721 2.117948 16 H 4.489001 4.320645 4.648692 1.086849 2.118796 6 7 8 9 10 6 C 0.000000 7 H 2.193661 0.000000 8 H 3.021200 2.511927 0.000000 9 H 2.217506 3.532929 2.674191 0.000000 10 H 1.095839 2.874058 3.949424 3.080884 0.000000 11 H 1.097886 2.289361 3.516012 2.508109 1.755511 12 H 2.187360 1.755560 3.080998 3.943132 2.274163 13 H 4.491710 4.160139 2.433180 4.377161 5.018559 14 H 3.816806 3.601210 3.073864 4.575653 3.988154 15 H 2.783209 4.782992 4.591854 3.073854 2.451464 16 H 3.510690 5.360969 4.391881 2.432448 3.713599 11 12 13 14 15 11 H 0.000000 12 H 2.883708 0.000000 13 H 5.353698 3.710273 0.000000 14 H 4.784549 2.445800 1.849717 0.000000 15 H 3.606155 3.968805 5.000962 4.323764 0.000000 16 H 4.161169 5.000009 4.975572 4.985943 1.849759 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2594964 2.3618646 1.8483437 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2763241788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758537. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602344218 A.U. after 10 cycles Convg = 0.8778D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.05D+01 4.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.85D+00 4.99D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.64D-02 5.03D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.84D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.03D-08 2.21D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.07D-11 7.62D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.20D-14 1.67D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.75 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 -0.000013703 0.000276742 0.000142244 2 6 0.000216900 0.000339595 0.000110400 3 6 0.001009378 -0.000580728 -0.000208308 4 6 -0.001014741 -0.000623304 -0.000115721 5 6 -0.000193052 0.000424654 0.000121680 6 6 -0.000002106 0.000231111 0.000018666 7 1 -0.000000002 0.000019599 0.000024174 8 1 -0.000025045 0.000057789 0.000093538 9 1 0.000031520 0.000078910 0.000129484 10 1 -0.000007571 0.000006950 -0.000007269 11 1 0.000008836 0.000022566 -0.000008243 12 1 -0.000006449 0.000032192 0.000010322 13 1 0.000103446 -0.000054300 -0.000023088 14 1 0.000129644 -0.000084822 -0.000123796 15 1 -0.000134344 -0.000102518 -0.000154401 16 1 -0.000102710 -0.000044434 -0.000009681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014741 RMS 0.000271838 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 = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 11.80104 # 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 0.786617 -1.109625 0.236561 2 6 0 1.427051 0.069807 -0.447075 3 6 0 2.079609 1.049874 0.178375 4 6 0 -2.080724 1.048473 0.186434 5 6 0 -1.423844 0.075847 -0.446027 6 6 0 -0.788578 -1.113559 0.225104 7 1 0 1.148223 -2.034827 -0.231354 8 1 0 1.330231 0.112590 -1.532923 9 1 0 -1.318055 0.133154 -1.530413 10 1 0 -1.145856 -1.164070 1.259860 11 1 0 -1.139235 -2.030491 -0.266736 12 1 0 1.129220 -1.137227 1.277107 13 1 0 2.518346 1.884281 -0.362496 14 1 0 2.198174 1.056719 1.260508 15 1 0 -2.208546 1.042088 1.267603 16 1 0 -2.514049 1.889927 -0.347817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506178 0.000000 3 C 2.517667 1.333249 0.000000 4 C 3.589088 3.696432 4.160341 0.000000 5 C 2.599502 2.850902 3.689552 1.333230 0.000000 6 C 1.575242 2.600229 3.592927 2.519031 1.506209 7 H 1.098045 2.133955 3.248190 4.484127 3.334151 8 H 2.218197 1.090995 2.090122 3.932771 2.961017 9 H 3.016015 2.951820 3.912091 2.089746 1.091040 10 H 2.187363 3.325046 4.058914 2.630888 2.127140 11 H 2.193219 3.321084 4.477469 3.251428 2.133028 12 H 1.095844 2.125662 2.625616 4.033683 3.310420 13 H 3.510161 2.119055 1.086861 4.706522 4.338004 14 H 2.781008 2.117656 1.088630 4.411652 4.122304 15 H 3.829350 4.135579 4.424336 1.088717 2.117996 16 H 4.498135 4.342230 4.699390 1.086849 2.118745 6 7 8 9 10 6 C 0.000000 7 H 2.192781 0.000000 8 H 3.013877 2.517659 0.000000 9 H 2.217313 3.531321 2.648368 0.000000 10 H 1.095865 2.871365 3.944681 3.081894 0.000000 11 H 1.098012 2.287736 3.506321 2.512015 1.755342 12 H 2.187515 1.755420 3.081999 3.935124 2.275300 13 H 4.502007 4.153775 2.433188 4.375894 5.034964 14 H 3.834430 3.589667 3.073753 4.583239 4.014280 15 H 2.783869 4.793973 4.607587 3.073764 2.448776 16 H 3.510900 5.369311 4.397942 2.432115 3.712611 11 12 13 14 15 11 H 0.000000 12 H 2.885699 0.000000 13 H 5.358405 3.707759 0.000000 14 H 4.796002 2.440561 1.849732 0.000000 15 H 3.596994 3.986250 5.070505 4.406750 0.000000 16 H 4.155282 5.007740 5.032420 5.048365 1.849796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3162014 2.3280994 1.8334328 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0584666689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758683. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602514924 A.U. after 10 cycles Convg = 0.8465D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.97D+01 4.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.70D+00 4.93D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.96D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.72D-05 8.65D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.94D-08 2.20D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D-11 7.72D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-14 1.65D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.84 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 -0.000015608 0.000262412 0.000165316 2 6 0.000228589 0.000289043 0.000110793 3 6 0.000857366 -0.000517878 -0.000226875 4 6 -0.000862605 -0.000584945 -0.000088687 5 6 -0.000194999 0.000420046 0.000128471 6 6 -0.000008855 0.000191854 -0.000022458 7 1 0.000000842 0.000019996 0.000033183 8 1 -0.000013333 0.000044542 0.000075572 9 1 0.000021583 0.000076639 0.000133579 10 1 -0.000009069 -0.000002486 -0.000016708 11 1 0.000012627 0.000024774 -0.000016083 12 1 -0.000011804 0.000036012 0.000010875 13 1 0.000089435 -0.000054787 -0.000024483 14 1 0.000106277 -0.000069648 -0.000103730 15 1 -0.000111494 -0.000097023 -0.000153966 16 1 -0.000088952 -0.000038549 -0.000004799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862605 RMS 0.000241165 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 = 0.30258 NET REACTION COORDINATE UP TO THIS POINT = 12.10362 # 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 0.785876 -1.102659 0.241477 2 6 0 1.430169 0.072089 -0.446553 3 6 0 2.103600 1.041231 0.173833 4 6 0 -2.105628 1.038725 0.186240 5 6 0 -1.425056 0.081529 -0.444755 6 6 0 -0.788756 -1.108968 0.223427 7 1 0 1.149957 -2.030635 -0.219317 8 1 0 1.322101 0.118768 -1.531131 9 1 0 -1.302668 0.151320 -1.526649 10 1 0 -1.150925 -1.166506 1.256159 11 1 0 -1.135449 -2.023862 -0.275270 12 1 0 1.124943 -1.123792 1.283365 13 1 0 2.547551 1.871075 -0.369816 14 1 0 2.234991 1.043093 1.254461 15 1 0 -2.251827 1.019489 1.264945 16 1 0 -2.541108 1.879735 -0.346956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506165 0.000000 3 C 2.517387 1.333275 0.000000 4 C 3.598523 3.719767 4.209247 0.000000 5 C 2.600276 2.855241 3.708786 1.333250 0.000000 6 C 1.574748 2.601422 3.604378 2.519547 1.506196 7 H 1.098192 2.133449 3.240426 4.492691 3.338076 8 H 2.218459 1.090947 2.090115 3.942716 2.954399 9 H 3.010108 2.939606 3.909763 2.089550 1.091030 10 H 2.187430 3.330974 4.078904 2.630442 2.127403 11 H 2.192517 3.317340 4.481956 3.245563 2.131963 12 H 1.095875 2.125067 2.622242 4.039399 3.307822 13 H 3.510025 2.119146 1.086871 4.759630 4.357718 14 H 2.780346 2.117554 1.088588 4.470133 4.148239 15 H 3.844299 4.169398 4.490071 1.088737 2.118110 16 H 4.506634 4.364464 4.748434 1.086848 2.118651 6 7 8 9 10 6 C 0.000000 7 H 2.191825 0.000000 8 H 3.006913 2.523970 0.000000 9 H 2.217025 3.533470 2.624975 0.000000 10 H 1.095907 2.866671 3.941671 3.082809 0.000000 11 H 1.098146 2.286101 3.493938 2.515021 1.755157 12 H 2.187677 1.755289 3.082890 3.926242 2.276431 13 H 4.512598 4.147199 2.433302 4.372643 5.054643 14 H 3.851941 3.577307 3.073641 4.587469 4.043112 15 H 2.784900 4.804000 4.626261 3.073698 2.447577 16 H 3.511185 5.378777 4.407682 2.431631 3.712434 11 12 13 14 15 11 H 0.000000 12 H 2.889436 0.000000 13 H 5.361340 3.704868 0.000000 14 H 4.806887 2.434837 1.849736 0.000000 15 H 3.588948 3.999570 5.141174 4.486893 0.000000 16 H 4.149589 5.011890 5.088718 5.106431 1.849846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3744136 2.2953923 1.8187458 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8438448997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758683. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602665118 A.U. after 10 cycles Convg = 0.7916D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.88D+01 4.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.55D+00 4.87D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.40D-02 4.89D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.61D-05 8.23D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.85D-08 2.18D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-11 7.78D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-14 1.66D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.93 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 -0.000020845 0.000251884 0.000219085 2 6 0.000235707 0.000214569 0.000103263 3 6 0.000715765 -0.000440473 -0.000259179 4 6 -0.000720613 -0.000553492 -0.000038166 5 6 -0.000184858 0.000430034 0.000132162 6 6 -0.000019269 0.000135732 -0.000085263 7 1 -0.000000230 0.000026836 0.000053271 8 1 -0.000003439 0.000026330 0.000051749 9 1 0.000014290 0.000078437 0.000151533 10 1 -0.000009822 -0.000016053 -0.000039227 11 1 0.000022123 0.000035142 -0.000026226 12 1 -0.000023147 0.000046137 0.000006766 13 1 0.000074485 -0.000058582 -0.000027241 14 1 0.000087386 -0.000050948 -0.000079120 15 1 -0.000092617 -0.000095267 -0.000166999 16 1 -0.000074916 -0.000030286 0.000003593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720613 RMS 0.000214522 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 = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 12.40588 # 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 0.784703 -1.094877 0.249023 2 6 0 1.434151 0.072765 -0.446224 3 6 0 2.125630 1.033390 0.167564 4 6 0 -2.129296 1.028887 0.187715 5 6 0 -1.425594 0.088397 -0.443034 6 6 0 -0.789258 -1.105528 0.218963 7 1 0 1.153708 -2.027453 -0.198848 8 1 0 1.318240 0.119399 -1.529950 9 1 0 -1.285678 0.173791 -1.521695 10 1 0 -1.159596 -1.175811 1.248106 11 1 0 -1.129132 -2.016235 -0.292313 12 1 0 1.116613 -1.104117 1.293466 13 1 0 2.575940 1.856961 -0.380419 14 1 0 2.266371 1.033990 1.246968 15 1 0 -2.294877 0.994047 1.263280 16 1 0 -2.565575 1.871162 -0.342830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506167 0.000000 3 C 2.516792 1.333296 0.000000 4 C 3.606317 3.743555 4.254976 0.000000 5 C 2.600864 2.859790 3.725189 1.333252 0.000000 6 C 1.574284 2.602767 3.615824 2.520398 1.506194 7 H 1.098386 2.133251 3.232283 4.502084 3.345033 8 H 2.218980 1.090905 2.090171 3.957657 2.951436 9 H 3.005235 2.926486 3.902503 2.089250 1.091045 10 H 2.187467 3.340242 4.103760 2.631623 2.128129 11 H 2.191965 3.310292 4.483879 3.240913 2.130747 12 H 1.095952 2.124241 2.618150 4.038356 3.301566 13 H 3.509711 2.119284 1.086891 4.811208 4.375387 14 H 2.779084 2.117413 1.088541 4.521497 4.169036 15 H 3.856959 4.204381 4.554451 1.088793 2.118340 16 H 4.513539 4.386654 4.792678 1.086851 2.118454 6 7 8 9 10 6 C 0.000000 7 H 2.190806 0.000000 8 H 3.000115 2.531378 0.000000 9 H 2.216525 3.542034 2.604499 0.000000 10 H 1.096004 2.858381 3.941425 3.083687 0.000000 11 H 1.098319 2.284780 3.475961 2.516367 1.755030 12 H 2.187899 1.755256 3.083718 3.915250 2.277789 13 H 4.523290 4.140578 2.433588 4.364363 5.079766 14 H 3.869263 3.563823 3.073549 4.585029 4.076820 15 H 2.786701 4.812486 4.649921 3.073661 2.448955 16 H 3.511637 5.390083 4.422889 2.430828 3.713744 11 12 13 14 15 11 H 0.000000 12 H 2.896554 0.000000 13 H 5.360687 3.701285 0.000000 14 H 4.816918 2.428087 1.849730 0.000000 15 H 3.583382 4.005181 5.212602 4.561452 0.000000 16 H 4.144607 5.008818 5.141671 5.155193 1.849918 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4313907 2.2652174 1.8050029 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6431259517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758697. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602802362 A.U. after 10 cycles Convg = 0.6646D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.80D+01 4.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.40D+00 4.81D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.29D-02 4.83D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.51D-05 7.95D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.77D-08 2.16D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.92D-11 7.78D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-14 1.67D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.02 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 -0.000032047 0.000245179 0.000331558 2 6 0.000238630 0.000094106 0.000082921 3 6 0.000604231 -0.000340484 -0.000315088 4 6 -0.000611708 -0.000532205 0.000056266 5 6 -0.000152626 0.000459832 0.000131423 6 6 -0.000038376 0.000044712 -0.000187866 7 1 -0.000010770 0.000056885 0.000099016 8 1 0.000005242 -0.000001917 0.000023297 9 1 0.000010862 0.000086176 0.000193056 10 1 -0.000004370 -0.000036582 -0.000099294 11 1 0.000047883 0.000072203 -0.000033981 12 1 -0.000049214 0.000065924 -0.000020087 13 1 0.000059520 -0.000069620 -0.000030429 14 1 0.000070162 -0.000025045 -0.000050887 15 1 -0.000076129 -0.000098781 -0.000200649 16 1 -0.000061291 -0.000020383 0.000020743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611708 RMS 0.000200981 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 = 0.30120 NET REACTION COORDINATE UP TO THIS POINT = 12.70707 # 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 0.782842 -1.086450 0.259961 2 6 0 1.439001 0.070839 -0.446285 3 6 0 2.143281 1.027396 0.159284 4 6 0 -2.149609 1.019675 0.191717 5 6 0 -1.424872 0.096571 -0.440778 6 6 0 -0.790104 -1.104102 0.210481 7 1 0 1.159970 -2.025909 -0.166956 8 1 0 1.320609 0.111307 -1.529994 9 1 0 -1.266810 0.201256 -1.515249 10 1 0 -1.172950 -1.194920 1.233635 11 1 0 -1.119134 -2.007427 -0.321114 12 1 0 1.102562 -1.076370 1.308371 13 1 0 2.601132 1.842557 -0.395052 14 1 0 2.287740 1.032626 1.238159 15 1 0 -2.335107 0.966108 1.263322 16 1 0 -2.584435 1.865857 -0.333813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506202 0.000000 3 C 2.515805 1.333314 0.000000 4 C 3.611051 3.766359 4.293020 0.000000 5 C 2.600880 2.863994 3.736072 1.333197 0.000000 6 C 1.573823 2.603984 3.626383 2.521712 1.506215 7 H 1.098666 2.133597 3.224284 4.511933 3.355787 8 H 2.219855 1.090908 2.090375 3.978924 2.953689 9 H 3.001772 2.912234 3.887839 2.088750 1.091069 10 H 2.187448 3.353589 4.134043 2.635125 2.129571 11 H 2.191657 3.298319 4.481549 3.238552 2.129460 12 H 1.096123 2.123228 2.613298 4.027026 3.289869 13 H 3.509174 2.119472 1.086924 4.857054 4.388538 14 H 2.777062 2.117249 1.088516 4.559087 4.180732 15 H 3.865402 4.238886 4.612875 1.088860 2.118627 16 H 4.517437 4.407128 4.826744 1.086867 2.118113 6 7 8 9 10 6 C 0.000000 7 H 2.189743 0.000000 8 H 2.993590 2.539955 0.000000 9 H 2.215706 3.559132 2.589024 0.000000 10 H 1.096204 2.845121 3.944834 3.084556 0.000000 11 H 1.098567 2.284386 3.450039 2.515164 1.755080 12 H 2.188222 1.755423 3.084548 3.901165 2.279823 13 H 4.533205 4.134490 2.434144 4.348527 5.111026 14 H 3.885209 3.549768 3.073571 4.572446 4.115624 15 H 2.789494 4.818031 4.679483 3.073551 2.453881 16 H 3.512340 5.403171 4.445072 2.429573 3.717195 11 12 13 14 15 11 H 0.000000 12 H 2.908267 0.000000 13 H 5.354271 3.696958 0.000000 14 H 4.824939 2.420215 1.849752 0.000000 15 H 3.582030 3.998914 5.280608 4.623394 0.000000 16 H 4.141207 4.994739 5.185981 5.186854 1.850014 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4810287 2.2404751 1.7936712 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4781873555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758697. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602944699 A.U. after 11 cycles Convg = 0.2002D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.73D+01 4.23D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.29D+00 4.75D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.19D-02 4.76D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.42D-05 7.86D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.70D-08 2.13D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 7.71D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-14 1.65D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.09 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 -0.000053473 0.000236388 0.000523844 2 6 0.000246122 -0.000083406 0.000043782 3 6 0.000533575 -0.000222664 -0.000394334 4 6 -0.000566595 -0.000508159 0.000207532 5 6 -0.000081946 0.000496236 0.000124415 6 6 -0.000072032 -0.000098710 -0.000344733 7 1 -0.000041644 0.000130964 0.000182870 8 1 0.000017255 -0.000044048 0.000013328 9 1 0.000015860 0.000098781 0.000247774 10 1 0.000017746 -0.000060378 -0.000224572 11 1 0.000102172 0.000159665 -0.000028263 12 1 -0.000100131 0.000096408 -0.000095330 13 1 0.000047177 -0.000088744 -0.000031386 14 1 0.000049797 0.000009429 -0.000040887 15 1 -0.000067302 -0.000106684 -0.000237085 16 1 -0.000046580 -0.000015078 0.000053045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566595 RMS 0.000216759 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 = 0.30026 NET REACTION COORDINATE UP TO THIS POINT = 13.00734 # 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 0.780239 -1.078011 0.273134 2 6 0 1.444362 0.066366 -0.446695 3 6 0 2.155413 1.023629 0.149890 4 6 0 -2.165253 1.011714 0.198018 5 6 0 -1.422957 0.105388 -0.438136 6 6 0 -0.791004 -1.104580 0.198556 7 1 0 1.167454 -2.025658 -0.126539 8 1 0 1.328921 0.095004 -1.531179 9 1 0 -1.247443 0.231556 -1.507560 10 1 0 -1.189276 -1.221803 1.213340 11 1 0 -1.105750 -1.997595 -0.358983 12 1 0 1.083674 -1.043124 1.326047 13 1 0 2.621448 1.828862 -0.412135 14 1 0 2.297701 1.039112 1.228985 15 1 0 -2.369613 0.937708 1.264985 16 1 0 -2.596640 1.864147 -0.320256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506257 0.000000 3 C 2.514593 1.333364 0.000000 4 C 3.612273 3.786642 4.320951 0.000000 5 C 2.600079 2.867598 3.740812 1.333087 0.000000 6 C 1.573237 2.604674 3.634971 2.523343 1.506242 7 H 1.098959 2.134418 3.217239 4.520830 3.368781 8 H 2.220937 1.090987 2.090796 4.004964 2.961028 9 H 2.999555 2.898023 3.867034 2.088066 1.091050 10 H 2.187157 3.369146 4.166514 2.640456 2.131529 11 H 2.191384 3.281875 4.474588 3.238633 2.128245 12 H 1.096319 2.122187 2.608340 4.006287 3.273320 13 H 3.508497 2.119698 1.086950 4.894131 4.396390 14 H 2.774626 2.117150 1.088546 4.580568 4.182634 15 H 3.868909 4.270303 4.661189 1.088880 2.118852 16 H 4.517932 4.424669 4.848661 1.086897 2.117701 6 7 8 9 10 6 C 0.000000 7 H 2.188523 0.000000 8 H 2.987486 2.548783 0.000000 9 H 2.214594 3.582452 2.580088 0.000000 10 H 1.096425 2.827656 3.950656 3.085277 0.000000 11 H 1.098814 2.285230 3.417695 2.511657 1.755287 12 H 2.188477 1.755677 3.085324 3.884359 2.282747 13 H 4.541239 4.129527 2.434984 4.326622 5.144934 14 H 3.898371 3.536626 3.073822 4.550700 4.155838 15 H 2.792887 4.819619 4.712519 3.073260 2.461574 16 H 3.513236 5.416319 4.472832 2.428040 3.722321 11 12 13 14 15 11 H 0.000000 12 H 2.922999 0.000000 13 H 5.341967 3.692469 0.000000 14 H 4.829774 2.412258 1.849809 0.000000 15 H 3.584777 3.981534 5.340185 4.668554 0.000000 16 H 4.139723 4.970639 5.219015 5.199558 1.850087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5195494 2.2225775 1.7856030 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3647127967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758551. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603117834 A.U. after 11 cycles Convg = 0.2330D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.69D+01 4.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.20D+00 4.69D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.12D-02 4.70D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.36D-05 7.57D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.65D-08 2.08D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D-11 7.54D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-14 1.61D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.15 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 -0.000090322 0.000246278 0.000755241 2 6 0.000284978 -0.000269792 0.000000020 3 6 0.000479409 -0.000132433 -0.000487821 4 6 -0.000579239 -0.000484685 0.000381987 5 6 0.000012460 0.000539022 0.000124321 6 6 -0.000107235 -0.000247260 -0.000551895 7 1 -0.000076698 0.000211381 0.000274707 8 1 0.000039089 -0.000090751 0.000041935 9 1 0.000031585 0.000116358 0.000278155 10 1 0.000042418 -0.000081832 -0.000361247 11 1 0.000163359 0.000258478 -0.000022841 12 1 -0.000160640 0.000134627 -0.000177303 13 1 0.000042720 -0.000106304 -0.000034504 14 1 0.000022113 0.000043819 -0.000074114 15 1 -0.000073211 -0.000118856 -0.000240168 16 1 -0.000030788 -0.000018049 0.000093528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755241 RMS 0.000263214 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 = 0.30131 NET REACTION COORDINATE UP TO THIS POINT = 13.30864 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776998 -1.069815 0.287054 2 6 0 1.449967 0.060203 -0.447217 3 6 0 2.163483 1.021393 0.140225 4 6 0 -2.177276 1.004770 0.205706 5 6 0 -1.420395 0.114249 -0.435336 6 6 0 -0.791685 -1.106029 0.184703 7 1 0 1.174565 -2.025761 -0.082153 8 1 0 1.341063 0.073564 -1.532781 9 1 0 -1.228632 0.262529 -1.499061 10 1 0 -1.206205 -1.252030 1.189347 11 1 0 -1.090069 -1.986862 -0.400809 12 1 0 1.061828 -1.007660 1.344037 13 1 0 2.637910 1.815966 -0.429915 14 1 0 2.299618 1.050661 1.219873 15 1 0 -2.398865 0.909893 1.267559 16 1 0 -2.604204 1.864758 -0.303756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506314 0.000000 3 C 2.513374 1.333447 0.000000 4 C 3.610852 3.804656 4.341284 0.000000 5 C 2.598536 2.870895 3.741438 1.332978 0.000000 6 C 1.572435 2.604693 3.641555 2.525030 1.506255 7 H 1.099185 2.135500 3.211317 4.527894 3.382041 8 H 2.222000 1.091094 2.091340 4.033385 2.971816 9 H 2.997982 2.884823 3.843120 2.087361 1.090995 10 H 2.186419 3.384604 4.198084 2.646446 2.133587 11 H 2.190906 3.262577 4.464069 3.240331 2.127199 12 H 1.096451 2.121220 2.603816 3.979631 3.253656 13 H 3.507815 2.119956 1.086962 4.924232 4.400648 14 H 2.772173 2.117098 1.088591 4.590557 4.177927 15 H 3.868686 4.298364 4.700886 1.088868 2.119033 16 H 4.515894 4.439966 4.862018 1.086921 2.117309 6 7 8 9 10 6 C 0.000000 7 H 2.187066 0.000000 8 H 2.981577 2.557187 0.000000 9 H 2.213354 3.608220 2.576854 0.000000 10 H 1.096565 2.807746 3.956735 3.085763 0.000000 11 H 1.098965 2.287274 3.381881 2.507014 1.755580 12 H 2.188434 1.755921 3.085951 3.865591 2.286399 13 H 4.547299 4.125673 2.435999 4.301904 5.178014 14 H 3.908842 3.524966 3.074191 4.523527 4.194533 15 H 2.796345 4.817591 4.746410 3.072899 2.470317 16 H 3.514170 5.428107 4.503777 2.426538 3.728019 11 12 13 14 15 11 H 0.000000 12 H 2.938365 0.000000 13 H 5.325427 3.688333 0.000000 14 H 4.831473 2.405041 1.849847 0.000000 15 H 3.589928 3.957177 5.391797 4.700832 0.000000 16 H 4.139686 4.940222 5.243859 5.199199 1.850125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5497870 2.2097265 1.7800937 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2950019305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758551. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603339768 A.U. after 11 cycles Convg = 0.2730D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.65D+01 4.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.14D+00 4.62D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.06D-02 4.64D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-05 7.44D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-08 2.02D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-11 7.28D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-14 1.55D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.20 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 -0.000141206 0.000297686 0.000976928 2 6 0.000358623 -0.000435802 -0.000026849 3 6 0.000425076 -0.000084917 -0.000596466 4 6 -0.000609639 -0.000490346 0.000544721 5 6 0.000095321 0.000607453 0.000139927 6 6 -0.000118618 -0.000342053 -0.000786724 7 1 -0.000097755 0.000258342 0.000344589 8 1 0.000067164 -0.000133855 0.000079229 9 1 0.000050140 0.000139329 0.000285286 10 1 0.000047838 -0.000105237 -0.000446549 11 1 0.000203973 0.000316494 -0.000037159 12 1 -0.000212472 0.000177199 -0.000218642 13 1 0.000045249 -0.000119262 -0.000044883 14 1 -0.000008324 0.000073422 -0.000121867 15 1 -0.000087165 -0.000136218 -0.000222157 16 1 -0.000018205 -0.000022236 0.000130615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976928 RMS 0.000320211 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: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30221 NET REACTION COORDINATE UP TO THIS POINT = 13.61085 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773234 -1.061756 0.301106 2 6 0 1.455767 0.052972 -0.447696 3 6 0 2.169117 1.019994 0.130507 4 6 0 -2.187067 0.998388 0.214074 5 6 0 -1.417586 0.122925 -0.432503 6 6 0 -0.792051 -1.107751 0.169968 7 1 0 1.180597 -2.025600 -0.036026 8 1 0 1.355545 0.049062 -1.534277 9 1 0 -1.210621 0.293275 -1.489991 10 1 0 -1.222619 -1.282904 1.163223 11 1 0 -1.072887 -1.975343 -0.443476 12 1 0 1.038069 -0.971244 1.361317 13 1 0 2.652056 1.803475 -0.447789 14 1 0 2.296676 1.065137 1.210687 15 1 0 -2.424498 0.882686 1.270409 16 1 0 -2.609171 1.866504 -0.285564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506378 0.000000 3 C 2.512225 1.333536 0.000000 4 C 3.607652 3.821255 4.357039 0.000000 5 C 2.596410 2.874244 3.739806 1.332891 0.000000 6 C 1.571442 2.604126 3.646556 2.526626 1.506264 7 H 1.099362 2.136738 3.206328 4.533014 3.394688 8 H 2.222978 1.091200 2.091916 4.063010 2.984898 9 H 2.996634 2.872933 3.817952 2.086736 1.090932 10 H 2.185311 3.399026 4.227732 2.652421 2.135582 11 H 2.190253 3.241631 4.451078 3.242969 2.126422 12 H 1.096530 2.120382 2.599844 3.949319 3.231909 13 H 3.507187 2.120228 1.086967 4.950084 4.403006 14 H 2.769816 2.117036 1.088622 4.593652 4.169361 15 H 3.865992 4.323976 4.734927 1.088854 2.119202 16 H 4.512156 4.454088 4.870496 1.086938 2.116963 6 7 8 9 10 6 C 0.000000 7 H 2.185456 0.000000 8 H 2.975708 2.565070 0.000000 9 H 2.212135 3.634435 2.578140 0.000000 10 H 1.096642 2.786619 3.962016 3.086102 0.000000 11 H 1.099045 2.290575 3.344450 2.502157 1.755954 12 H 2.187986 1.756288 3.086467 3.845201 2.290652 13 H 4.551783 4.122687 2.437080 4.276348 5.209050 14 H 3.917240 3.514623 3.074566 4.493390 4.230956 15 H 2.799588 4.812651 4.780158 3.072574 2.479069 16 H 3.515057 5.438114 4.536667 2.425208 3.733668 11 12 13 14 15 11 H 0.000000 12 H 2.953241 0.000000 13 H 5.306099 3.684681 0.000000 14 H 4.830603 2.398672 1.849859 0.000000 15 H 3.596191 3.928701 5.437964 4.725075 0.000000 16 H 4.140639 4.905852 5.264104 5.191173 1.850149 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5754991 2.1998580 1.7762194 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2546444417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758551. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603615839 A.U. after 11 cycles Convg = 0.3201D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.63D+01 4.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.10D+00 4.53D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-02 4.57D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.28D-05 7.70D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.58D-08 1.94D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-11 6.95D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-14 1.44D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.24 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 -0.000204973 0.000382674 0.001178940 2 6 0.000448450 -0.000591067 -0.000034646 3 6 0.000376823 -0.000059845 -0.000713576 4 6 -0.000642909 -0.000525580 0.000687495 5 6 0.000159065 0.000688784 0.000162892 6 6 -0.000101866 -0.000382421 -0.001018755 7 1 -0.000110761 0.000284260 0.000398504 8 1 0.000095627 -0.000174087 0.000109172 9 1 0.000066338 0.000163991 0.000286022 10 1 0.000039710 -0.000131056 -0.000493134 11 1 0.000227395 0.000340251 -0.000064167 12 1 -0.000253605 0.000216782 -0.000235125 13 1 0.000050559 -0.000131471 -0.000058827 14 1 -0.000037167 0.000099838 -0.000163479 15 1 -0.000102535 -0.000156338 -0.000203556 16 1 -0.000010150 -0.000024714 0.000162241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178940 RMS 0.000377741 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: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30251 NET REACTION COORDINATE UP TO THIS POINT = 13.91336 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769031 -1.053682 0.315111 2 6 0 1.461775 0.045000 -0.448024 3 6 0 2.173293 1.019051 0.120754 4 6 0 -2.195531 0.992244 0.222707 5 6 0 -1.414720 0.131348 -0.429688 6 6 0 -0.792061 -1.109400 0.154877 7 1 0 1.185313 -2.024825 0.010955 8 1 0 1.371618 0.022485 -1.535364 9 1 0 -1.193355 0.323510 -1.480440 10 1 0 -1.238164 -1.313345 1.135765 11 1 0 -1.054601 -1.963135 -0.485623 12 1 0 1.012908 -0.934285 1.377541 13 1 0 2.664881 1.791068 -0.465621 14 1 0 2.290660 1.081485 1.201247 15 1 0 -2.447791 0.855899 1.273118 16 1 0 -2.612750 1.868683 -0.266417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506443 0.000000 3 C 2.511164 1.333619 0.000000 4 C 3.603190 3.837061 4.370095 0.000000 5 C 2.593798 2.877849 3.736955 1.332827 0.000000 6 C 1.570282 2.603056 3.650313 2.528090 1.506279 7 H 1.099509 2.138053 3.202084 4.536259 3.406379 8 H 2.223848 1.091304 2.092499 4.093385 2.999675 9 H 2.995266 2.862371 3.792349 2.086210 1.090875 10 H 2.183971 3.412207 4.255391 2.658189 2.137511 11 H 2.189501 3.219653 4.436262 3.246185 2.125952 12 H 1.096581 2.119709 2.596445 3.916534 3.208587 13 H 3.506621 2.120501 1.086971 4.973481 4.404441 14 H 2.767586 2.116943 1.088641 4.592539 4.158431 15 H 3.861634 4.347941 4.765393 1.088847 2.119376 16 H 4.507198 4.467724 4.876267 1.086949 2.116664 6 7 8 9 10 6 C 0.000000 7 H 2.183740 0.000000 8 H 2.969778 2.572409 0.000000 9 H 2.211002 3.660191 2.583161 0.000000 10 H 1.096697 2.764894 3.966148 3.086395 0.000000 11 H 1.099105 2.295127 3.306233 2.497530 1.756366 12 H 2.187118 1.756861 3.086923 3.823310 2.295532 13 H 4.555016 4.120350 2.438189 4.250831 5.237898 14 H 3.924033 3.505389 3.074924 4.461427 4.265219 15 H 2.802553 4.805316 4.813526 3.072316 2.487505 16 H 3.515875 5.446248 4.570981 2.424066 3.739105 11 12 13 14 15 11 H 0.000000 12 H 2.967239 0.000000 13 H 5.284788 3.681550 0.000000 14 H 4.827630 2.393127 1.849864 0.000000 15 H 3.602929 3.897704 5.480618 4.744362 0.000000 16 H 4.142307 4.868739 5.281960 5.178528 1.850165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5990730 2.1917177 1.7733872 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2339427989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758551. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603944648 A.U. after 11 cycles Convg = 0.3507D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.61D+01 4.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.08D+00 4.39D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-02 4.50D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.26D-05 7.88D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.55D-08 1.85D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.72D-11 6.56D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-14 1.34D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.27 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 -0.000283882 0.000489324 0.001356041 2 6 0.000542568 -0.000738465 -0.000026088 3 6 0.000337408 -0.000044909 -0.000828041 4 6 -0.000678476 -0.000580375 0.000808258 5 6 0.000206108 0.000766690 0.000187220 6 6 -0.000068752 -0.000386868 -0.001230803 7 1 -0.000120469 0.000300187 0.000444423 8 1 0.000122056 -0.000212448 0.000134375 9 1 0.000079156 0.000187416 0.000287250 10 1 0.000029657 -0.000154144 -0.000523332 11 1 0.000245046 0.000350163 -0.000095546 12 1 -0.000282118 0.000247229 -0.000241220 13 1 0.000056699 -0.000144173 -0.000072598 14 1 -0.000062996 0.000123905 -0.000198916 15 1 -0.000116339 -0.000177034 -0.000190243 16 1 -0.000005667 -0.000026499 0.000189220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356041 RMS 0.000432650 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: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 14.21597 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764439 -1.045498 0.328999 2 6 0 1.467997 0.036475 -0.448088 3 6 0 2.176559 1.018371 0.110974 4 6 0 -2.203212 0.986133 0.231392 5 6 0 -1.411889 0.139521 -0.426908 6 6 0 -0.791689 -1.110801 0.139643 7 1 0 1.188624 -2.023245 0.058289 8 1 0 1.388847 -0.005662 -1.535806 9 1 0 -1.176759 0.353201 -1.470441 10 1 0 -1.252748 -1.343026 1.107297 11 1 0 -1.035330 -1.950228 -0.526831 12 1 0 0.986766 -0.897158 1.392558 13 1 0 2.676949 1.778555 -0.483367 14 1 0 2.282581 1.099170 1.191434 15 1 0 -2.469552 0.829337 1.275454 16 1 0 -2.615643 1.870898 -0.246698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506494 0.000000 3 C 2.510214 1.333690 0.000000 4 C 3.597778 3.852443 4.381545 0.000000 5 C 2.590767 2.881806 3.733451 1.332780 0.000000 6 C 1.568966 2.601509 3.653039 2.529416 1.506298 7 H 1.099639 2.139372 3.198471 4.537717 3.416964 8 H 2.224555 1.091408 2.093088 4.124261 3.015767 9 H 2.993759 2.853113 3.766705 2.085772 1.090828 10 H 2.182502 3.424135 4.281239 2.663752 2.139406 11 H 2.188641 3.196847 4.419910 3.249779 2.125755 12 H 1.096627 2.119252 2.593707 3.882145 3.184133 13 H 3.506125 2.120768 1.086974 4.995477 4.405476 14 H 2.765529 2.116814 1.088653 4.588769 4.145970 15 H 3.856097 4.370757 4.793548 1.088847 2.119560 16 H 4.501305 4.481270 4.880567 1.086958 2.116404 6 7 8 9 10 6 C 0.000000 7 H 2.181929 0.000000 8 H 2.963646 2.579121 0.000000 9 H 2.209967 3.685044 2.591406 0.000000 10 H 1.096749 2.742884 3.968950 3.086697 0.000000 11 H 1.099175 2.300797 3.267414 2.493229 1.756798 12 H 2.185941 1.757581 3.087353 3.800131 2.301216 13 H 4.557189 4.118517 2.439318 4.225756 5.264694 14 H 3.929551 3.497175 3.075265 4.428214 4.297668 15 H 2.805249 4.795933 4.846406 3.072126 2.495607 16 H 3.516617 5.452505 4.606432 2.423084 3.744342 11 12 13 14 15 11 H 0.000000 12 H 2.980248 0.000000 13 H 5.261818 3.679029 0.000000 14 H 4.822841 2.388495 1.849878 0.000000 15 H 3.609876 3.865312 5.520955 4.760530 0.000000 16 H 4.144498 4.829766 5.298686 5.162983 1.850172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6219007 2.1845990 1.7712413 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2273378449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758544. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604321694 A.U. after 10 cycles Convg = 0.9683D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.60D+01 3.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.06D+00 4.29D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.95D-02 4.43D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.25D-05 7.89D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.53D-08 1.81D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-11 6.13D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-14 1.24D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.31 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 -0.000374430 0.000602701 0.001499259 2 6 0.000634163 -0.000874541 -0.000002233 3 6 0.000307072 -0.000036312 -0.000931495 4 6 -0.000716821 -0.000646717 0.000907401 5 6 0.000238237 0.000835261 0.000211114 6 6 -0.000029830 -0.000370448 -0.001418469 7 1 -0.000128045 0.000310020 0.000481445 8 1 0.000146038 -0.000247050 0.000157663 9 1 0.000088532 0.000207880 0.000290468 10 1 0.000023751 -0.000169184 -0.000546229 11 1 0.000263022 0.000358634 -0.000123602 12 1 -0.000298537 0.000266572 -0.000240675 13 1 0.000062826 -0.000156936 -0.000084523 14 1 -0.000084810 0.000145540 -0.000230260 15 1 -0.000127158 -0.000196682 -0.000182187 16 1 -0.000004010 -0.000028739 0.000212324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499259 RMS 0.000482677 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: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 14.51862 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759492 -1.037182 0.342697 2 6 0 1.474443 0.027510 -0.447790 3 6 0 2.179264 1.017838 0.101172 4 6 0 -2.210469 0.979911 0.240057 5 6 0 -1.409143 0.147501 -0.424162 6 6 0 -0.790935 -1.111839 0.124342 7 1 0 1.190497 -2.020773 0.105502 8 1 0 1.406983 -0.035066 -1.535420 9 1 0 -1.160770 0.382469 -1.459983 10 1 0 -1.266338 -1.371777 1.077966 11 1 0 -1.015115 -1.936554 -0.567008 12 1 0 0.960066 -0.860355 1.406283 13 1 0 2.688614 1.765802 -0.501017 14 1 0 2.273089 1.117898 1.181157 15 1 0 -2.490291 0.802783 1.277324 16 1 0 -2.618308 1.872920 -0.226522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506517 0.000000 3 C 2.509421 1.333748 0.000000 4 C 3.591638 3.867657 4.392093 0.000000 5 C 2.587378 2.886178 3.729629 1.332747 0.000000 6 C 1.567506 2.599498 3.654880 2.530589 1.506312 7 H 1.099763 2.140613 3.195440 4.537486 3.426381 8 H 2.225040 1.091514 2.093670 4.155533 3.032951 9 H 2.992067 2.845150 3.741220 2.085411 1.090790 10 H 2.180954 3.434795 4.305411 2.669065 2.141258 11 H 2.187615 3.173272 4.402153 3.253612 2.125782 12 H 1.096683 2.119074 2.591789 3.846941 3.159028 13 H 3.505721 2.121014 1.086976 5.016754 4.406407 14 H 2.763758 2.116660 1.088661 4.583339 4.132500 15 H 3.849687 4.392742 4.820200 1.088851 2.119748 16 H 4.494690 4.495009 4.884183 1.086966 2.116178 6 7 8 9 10 6 C 0.000000 7 H 2.180043 0.000000 8 H 2.957211 2.585058 0.000000 9 H 2.209032 3.708743 2.602573 0.000000 10 H 1.096801 2.720831 3.970293 3.087022 0.000000 11 H 1.099262 2.307398 3.228009 2.489274 1.757277 12 H 2.184633 1.758323 3.087790 3.775981 2.307861 13 H 4.558416 4.117083 2.440428 4.201308 5.289540 14 H 3.934060 3.490028 3.075589 4.394071 4.328588 15 H 2.807660 4.784751 4.878757 3.071992 2.503301 16 H 3.517270 5.456930 4.642908 2.422248 3.749342 11 12 13 14 15 11 H 0.000000 12 H 2.992226 0.000000 13 H 5.237308 3.677277 0.000000 14 H 4.816434 2.384994 1.849905 0.000000 15 H 3.616859 3.832444 5.559762 4.774760 0.000000 16 H 4.147078 4.789740 5.315096 5.145618 1.850171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6448771 2.1780543 1.7695404 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2311152212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758544. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604739618 A.U. after 11 cycles Convg = 0.3989D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.59D+01 3.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D+00 4.23D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.92D-02 4.35D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.24D-05 7.77D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.51D-08 1.84D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-11 5.68D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.78D-15 1.19D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.34 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 -0.000464311 0.000703518 0.001596834 2 6 0.000718416 -0.000992475 0.000034408 3 6 0.000286447 -0.000033202 -0.001017076 4 6 -0.000756870 -0.000717789 0.000985737 5 6 0.000255581 0.000893593 0.000233082 6 6 0.000010685 -0.000336995 -0.001574430 7 1 -0.000134772 0.000315251 0.000504022 8 1 0.000167659 -0.000274305 0.000179862 9 1 0.000094245 0.000223805 0.000295677 10 1 0.000022782 -0.000173881 -0.000562111 11 1 0.000279208 0.000367064 -0.000141355 12 1 -0.000306026 0.000276755 -0.000235675 13 1 0.000068090 -0.000169223 -0.000093440 14 1 -0.000101834 0.000163838 -0.000258919 15 1 -0.000134465 -0.000213525 -0.000178640 16 1 -0.000004837 -0.000032431 0.000232024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596834 RMS 0.000524530 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: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 14.82127 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754218 -1.028754 0.356102 2 6 0 1.481142 0.018172 -0.447083 3 6 0 2.181653 1.017368 0.091332 4 6 0 -2.217563 0.973464 0.248721 5 6 0 -1.406518 0.155377 -0.421426 6 6 0 -0.789829 -1.112419 0.109013 7 1 0 1.190924 -2.017412 0.152132 8 1 0 1.425957 -0.065493 -1.534096 9 1 0 -1.145324 0.411510 -1.449011 10 1 0 -1.278900 -1.399360 1.047926 11 1 0 -0.994093 -1.922083 -0.606037 12 1 0 0.933168 -0.824294 1.418663 13 1 0 2.700137 1.752683 -0.518597 14 1 0 2.262625 1.137508 1.170316 15 1 0 -2.510364 0.775993 1.278714 16 1 0 -2.621078 1.874612 -0.205832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506513 0.000000 3 C 2.508842 1.333791 0.000000 4 C 3.584954 3.882931 4.402250 0.000000 5 C 2.583698 2.891032 3.725711 1.332725 0.000000 6 C 1.565930 2.597074 3.655956 2.531570 1.506312 7 H 1.099891 2.141703 3.192982 4.535686 3.434630 8 H 2.225299 1.091623 2.094202 4.187255 3.051185 9 H 2.990160 2.838468 3.715980 2.085134 1.090761 10 H 2.179343 3.444167 4.327941 2.673969 2.143009 11 H 2.186399 3.149071 4.383156 3.257557 2.126032 12 H 1.096751 2.119207 2.590799 3.811535 3.133658 13 H 3.505437 2.121223 1.086981 5.037831 4.407431 14 H 2.762413 2.116509 1.088667 4.576936 4.118354 15 H 3.842632 4.414158 4.845943 1.088858 2.119933 16 H 4.487530 4.509189 4.887679 1.086973 2.115988 6 7 8 9 10 6 C 0.000000 7 H 2.178131 0.000000 8 H 2.950520 2.590095 0.000000 9 H 2.208206 3.731136 2.616535 0.000000 10 H 1.096851 2.698974 3.970174 3.087359 0.000000 11 H 1.099352 2.314780 3.188237 2.485785 1.757824 12 H 2.183327 1.758997 3.088269 3.751120 2.315468 13 H 4.558790 4.115971 2.441421 4.177558 5.312448 14 H 3.937768 3.484073 3.075885 4.359137 4.358105 15 H 2.809722 4.771984 4.910664 3.071916 2.510364 16 H 3.517805 5.459611 4.680468 2.421573 3.753964 11 12 13 14 15 11 H 0.000000 12 H 3.003146 0.000000 13 H 5.211418 3.676407 0.000000 14 H 4.808611 2.382814 1.849941 0.000000 15 H 3.623669 3.799791 5.597640 4.787888 0.000000 16 H 4.149956 4.749288 5.331793 5.127150 1.850162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6686636 2.1717501 1.7680936 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2420518434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758544. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605188254 A.U. after 11 cycles Convg = 0.4300D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.58D+01 3.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D+00 4.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.89D-02 4.25D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.23D-05 7.70D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.49D-08 1.85D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-11 5.22D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.46D-15 1.16D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.37 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 -0.000537541 0.000777992 0.001641438 2 6 0.000792219 -0.001084953 0.000078164 3 6 0.000275587 -0.000035489 -0.001079671 4 6 -0.000796480 -0.000787423 0.001041477 5 6 0.000258005 0.000940089 0.000250889 6 6 0.000051726 -0.000283395 -0.001684764 7 1 -0.000142615 0.000316591 0.000509013 8 1 0.000185881 -0.000293237 0.000201689 9 1 0.000095480 0.000234111 0.000302678 10 1 0.000024355 -0.000170131 -0.000568799 11 1 0.000288351 0.000371926 -0.000147741 12 1 -0.000307032 0.000280894 -0.000229844 13 1 0.000071837 -0.000180268 -0.000098264 14 1 -0.000113661 0.000177459 -0.000285611 15 1 -0.000138127 -0.000226029 -0.000178797 16 1 -0.000007985 -0.000038137 0.000248141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684764 RMS 0.000554778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 15.12393 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748669 -1.020249 0.369124 2 6 0 1.488136 0.008502 -0.445966 3 6 0 2.183902 1.016892 0.081424 4 6 0 -2.224692 0.966713 0.257417 5 6 0 -1.404048 0.163230 -0.418662 6 6 0 -0.788414 -1.112461 0.093709 7 1 0 1.189918 -2.013224 0.197822 8 1 0 1.445774 -0.096783 -1.531787 9 1 0 -1.130396 0.440484 -1.437461 10 1 0 -1.290427 -1.425574 1.017358 11 1 0 -0.972485 -1.906820 -0.643774 12 1 0 0.906332 -0.789161 1.429672 13 1 0 2.711705 1.739110 -0.536125 14 1 0 2.251493 1.157881 1.158809 15 1 0 -2.530013 0.748795 1.279630 16 1 0 -2.624220 1.875868 -0.184557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506490 0.000000 3 C 2.508507 1.333822 0.000000 4 C 3.577900 3.898461 4.412391 0.000000 5 C 2.579810 2.896448 3.721856 1.332713 0.000000 6 C 1.564283 2.594318 3.656359 2.532323 1.506292 7 H 1.100021 2.142610 3.191106 4.532454 3.441753 8 H 2.225355 1.091735 2.094649 4.219548 3.070527 9 H 2.988039 2.833086 3.691048 2.084948 1.090736 10 H 2.177708 3.452290 4.348860 2.678320 2.144613 11 H 2.185027 3.124459 4.363117 3.261496 2.126506 12 H 1.096823 2.119619 2.590712 3.776319 3.108254 13 H 3.505288 2.121380 1.086987 5.059083 4.408698 14 H 2.761581 2.116386 1.088670 4.570042 4.103745 15 H 3.835139 4.435226 4.871198 1.088866 2.120114 16 H 4.480004 4.524031 4.891485 1.086981 2.115835 6 7 8 9 10 6 C 0.000000 7 H 2.176238 0.000000 8 H 2.943710 2.594177 0.000000 9 H 2.207503 3.752158 2.633288 0.000000 10 H 1.096898 2.677515 3.968706 3.087705 0.000000 11 H 1.099441 2.322842 3.148456 2.482883 1.758421 12 H 2.182082 1.759604 3.088790 3.725687 2.323957 13 H 4.558397 4.115158 2.442218 4.154585 5.333442 14 H 3.940802 3.479418 3.076145 4.323476 4.386280 15 H 2.811379 4.757830 4.942261 3.071899 2.516593 16 H 3.518200 5.460669 4.719241 2.421075 3.758075 11 12 13 14 15 11 H 0.000000 12 H 3.013021 0.000000 13 H 5.184366 3.676396 0.000000 14 H 4.799555 2.381974 1.849979 0.000000 15 H 3.630106 3.767796 5.635006 4.800494 0.000000 16 H 4.153052 4.708813 5.349243 5.108103 1.850138 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6937577 2.1654258 1.7667416 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2570566737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758544. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605656471 A.U. after 11 cycles Convg = 0.4351D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.58D+01 3.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D+00 3.95D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.86D-02 4.15D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.22D-05 7.60D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.48D-08 1.85D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-11 4.77D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.18D-15 1.13D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.40 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 -0.000584209 0.000824935 0.001638000 2 6 0.000854634 -0.001149846 0.000123193 3 6 0.000273307 -0.000042408 -0.001118569 4 6 -0.000834561 -0.000850213 0.001072736 5 6 0.000246611 0.000973538 0.000264610 6 6 0.000091420 -0.000212216 -0.001742868 7 1 -0.000152070 0.000314451 0.000498578 8 1 0.000199192 -0.000305880 0.000223501 9 1 0.000092185 0.000238947 0.000309930 10 1 0.000026496 -0.000161040 -0.000566682 11 1 0.000289430 0.000372178 -0.000146535 12 1 -0.000304199 0.000280940 -0.000225285 13 1 0.000073937 -0.000189390 -0.000098822 14 1 -0.000120801 0.000185487 -0.000310267 15 1 -0.000138235 -0.000233775 -0.000181402 16 1 -0.000013137 -0.000045707 0.000259882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742868 RMS 0.000572676 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: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 15.42660 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742920 -1.011693 0.381712 2 6 0 1.495449 -0.001467 -0.444453 3 6 0 2.186128 1.016359 0.071425 4 6 0 -2.231987 0.959623 0.266136 5 6 0 -1.401769 0.171107 -0.415841 6 6 0 -0.786723 -1.111917 0.078494 7 1 0 1.187519 -2.008301 0.242366 8 1 0 1.466415 -0.128852 -1.528455 9 1 0 -1.116023 0.469448 -1.425295 10 1 0 -1.300965 -1.450349 0.986412 11 1 0 -0.950489 -1.890768 -0.680149 12 1 0 0.879701 -0.754956 1.439325 13 1 0 2.723426 1.725047 -0.553579 14 1 0 2.239897 1.178887 1.146552 15 1 0 -2.549368 0.721155 1.280062 16 1 0 -2.627944 1.876594 -0.162729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506454 0.000000 3 C 2.508410 1.333843 0.000000 4 C 3.570647 3.914386 4.422768 0.000000 5 C 2.575810 2.902494 3.718183 1.332709 0.000000 6 C 1.562624 2.591309 3.656153 2.532840 1.506253 7 H 1.100143 2.143344 3.189829 4.527931 3.447821 8 H 2.225218 1.091847 2.095021 4.252472 3.091014 9 H 2.985753 2.829064 3.666536 2.084847 1.090713 10 H 2.176131 3.459272 4.368256 2.682083 2.146065 11 H 2.183564 3.099616 4.342190 3.265336 2.127167 12 H 1.096889 2.120262 2.591420 3.741491 3.082910 13 H 3.505270 2.121482 1.086994 5.080741 4.410322 14 H 2.761260 2.116302 1.088671 4.562999 4.088817 15 H 3.827395 4.456083 4.896209 1.088873 2.120288 16 H 4.472286 4.539697 4.895929 1.086987 2.115716 6 7 8 9 10 6 C 0.000000 7 H 2.174394 0.000000 8 H 2.936892 2.597291 0.000000 9 H 2.206929 3.771822 2.652847 0.000000 10 H 1.096949 2.656589 3.966019 3.088066 0.000000 11 H 1.099530 2.331507 3.108922 2.480577 1.759042 12 H 2.180883 1.760209 3.089330 3.699747 2.333239 13 H 4.557305 4.114660 2.442827 4.132529 5.352610 14 H 3.943217 3.476093 3.076381 4.287179 4.413188 15 H 2.812621 4.742475 4.973610 3.071936 2.521937 16 H 3.518448 5.460244 4.759286 2.420751 3.761641 11 12 13 14 15 11 H 0.000000 12 H 3.021891 0.000000 13 H 5.156334 3.677146 0.000000 14 H 4.789381 2.382351 1.850010 0.000000 15 H 3.636067 3.736680 5.672071 4.812941 0.000000 16 H 4.156271 4.668533 5.367764 5.088898 1.850097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7204849 2.1588980 1.7653612 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2734258252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758544. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606134628 A.U. after 10 cycles Convg = 0.9735D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D+01 3.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D+00 4.33D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.83D-02 4.05D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.22D-05 7.51D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.46D-08 1.84D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.49D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.92D-15 1.10D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.43 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 -0.000606356 0.000852747 0.001600912 2 6 0.000906025 -0.001192076 0.000167349 3 6 0.000276853 -0.000052988 -0.001138065 4 6 -0.000870302 -0.000903523 0.001080336 5 6 0.000225011 0.000994793 0.000275186 6 6 0.000127451 -0.000132364 -0.001759114 7 1 -0.000161020 0.000308910 0.000477898 8 1 0.000207625 -0.000313037 0.000245227 9 1 0.000085617 0.000239037 0.000315958 10 1 0.000029422 -0.000147274 -0.000558015 11 1 0.000285079 0.000369201 -0.000139350 12 1 -0.000300392 0.000276506 -0.000222218 13 1 0.000074814 -0.000196231 -0.000096006 14 1 -0.000124401 0.000188114 -0.000332209 15 1 -0.000135527 -0.000237572 -0.000184691 16 1 -0.000019898 -0.000054242 0.000266802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759114 RMS 0.000580727 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: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 15.72926 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737043 -1.003102 0.393857 2 6 0 1.503096 -0.011708 -0.442539 3 6 0 2.188402 1.015735 0.061332 4 6 0 -2.239539 0.952177 0.274827 5 6 0 -1.399703 0.179033 -0.412961 6 6 0 -0.784786 -1.110761 0.063419 7 1 0 1.183800 -2.002730 0.285669 8 1 0 1.487832 -0.161650 -1.524047 9 1 0 -1.102238 0.498406 -1.412522 10 1 0 -1.310569 -1.473616 0.955220 11 1 0 -0.928268 -1.873962 -0.715105 12 1 0 0.853293 -0.721625 1.447679 13 1 0 2.735359 1.710489 -0.570909 14 1 0 2.227966 1.200405 1.133495 15 1 0 -2.568498 0.693072 1.279968 16 1 0 -2.632402 1.876708 -0.140450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506405 0.000000 3 C 2.508529 1.333855 0.000000 4 C 3.563330 3.930776 4.433540 0.000000 5 C 2.571786 2.909210 3.714771 1.332714 0.000000 6 C 1.561007 2.588110 3.655384 2.533122 1.506197 7 H 1.100251 2.143923 3.189151 4.522260 3.452921 8 H 2.224878 1.091959 2.095342 4.286006 3.112625 9 H 2.983368 2.826455 3.642551 2.084827 1.090691 10 H 2.174679 3.465201 4.386195 2.685217 2.147350 11 H 2.182076 3.074705 4.320513 3.269015 2.127988 12 H 1.096942 2.121120 2.592855 3.707128 3.057639 13 H 3.505369 2.121536 1.087002 5.102932 4.412374 14 H 2.761404 2.116255 1.088670 4.556042 4.073660 15 H 3.819529 4.476787 4.921106 1.088880 2.120454 16 H 4.464522 4.556284 4.901239 1.086993 2.115634 6 7 8 9 10 6 C 0.000000 7 H 2.172633 0.000000 8 H 2.930128 2.599439 0.000000 9 H 2.206489 3.790185 2.675177 0.000000 10 H 1.097005 2.636311 3.962205 3.088442 0.000000 11 H 1.099620 2.340718 3.069843 2.478868 1.759664 12 H 2.179657 1.760889 3.089882 3.673326 2.343140 13 H 4.555573 4.114494 2.443297 4.111522 5.370022 14 H 3.945025 3.474070 3.076608 4.250324 4.438851 15 H 2.813438 4.726068 5.004684 3.072021 2.526338 16 H 3.518553 5.458481 4.800580 2.420596 3.764626 11 12 13 14 15 11 H 0.000000 12 H 3.029764 0.000000 13 H 5.127499 3.678594 0.000000 14 H 4.778165 2.383828 1.850034 0.000000 15 H 3.641474 3.706501 5.708922 4.825443 0.000000 16 H 4.159547 4.628559 5.387559 5.069862 1.850044 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7490709 2.1520540 1.7638675 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2892542178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606615063 A.U. after 10 cycles Convg = 0.8797D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D+01 3.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D+00 4.52D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.80D-02 3.93D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.22D-05 8.03D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.45D-08 1.84D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-11 4.56D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.67D-15 1.06D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.46 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 -0.000612442 0.000866302 0.001540961 2 6 0.000946138 -0.001215730 0.000211427 3 6 0.000283587 -0.000065445 -0.001141330 4 6 -0.000902168 -0.000947546 0.001066439 5 6 0.000197251 0.001006462 0.000281015 6 6 0.000158767 -0.000049777 -0.001744905 7 1 -0.000167428 0.000300792 0.000451328 8 1 0.000212127 -0.000313894 0.000266571 9 1 0.000077246 0.000234900 0.000320138 10 1 0.000033448 -0.000127668 -0.000543199 11 1 0.000276401 0.000362290 -0.000126779 12 1 -0.000293744 0.000266039 -0.000220351 13 1 0.000074700 -0.000200920 -0.000090601 14 1 -0.000125296 0.000185838 -0.000351467 15 1 -0.000130964 -0.000238412 -0.000188555 16 1 -0.000027623 -0.000063232 0.000269307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744905 RMS 0.000581209 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= -0.0000061659 Current lowest Hessian eigenvalue = 0.0000522658 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: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 16.03192 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731099 -0.994494 0.405561 2 6 0 1.511087 -0.022199 -0.440199 3 6 0 2.190776 1.014998 0.051149 4 6 0 -2.247424 0.944339 0.283421 5 6 0 -1.397846 0.187046 -0.410047 6 6 0 -0.782633 -1.108960 0.048533 7 1 0 1.178851 -1.996597 0.327649 8 1 0 1.509989 -0.195119 -1.518490 9 1 0 -1.088997 0.527406 -1.399149 10 1 0 -1.319295 -1.495176 0.923966 11 1 0 -0.906026 -1.856511 -0.748518 12 1 0 0.827141 -0.689194 1.454813 13 1 0 2.747555 1.695427 -0.588075 14 1 0 2.215783 1.222349 1.119597 15 1 0 -2.587508 0.664457 1.279257 16 1 0 -2.637728 1.876140 -0.117800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506336 0.000000 3 C 2.508849 1.333858 0.000000 4 C 3.556064 3.947686 4.444835 0.000000 5 C 2.567812 2.916605 3.711659 1.332732 0.000000 6 C 1.559473 2.584775 3.654089 2.533145 1.506126 7 H 1.100346 2.144345 3.189067 4.515575 3.457145 8 H 2.224329 1.092069 2.095619 4.320115 3.135315 9 H 2.980924 2.825260 3.619119 2.084904 1.090667 10 H 2.173371 3.470112 4.402656 2.687556 2.148402 11 H 2.180631 3.049951 4.298281 3.272462 2.128984 12 H 1.096979 2.122201 2.595004 3.673355 3.032502 13 H 3.505578 2.121546 1.087011 5.125763 4.414890 14 H 2.761979 2.116237 1.088670 4.549362 4.058322 15 H 3.811642 4.497388 4.946020 1.088890 2.120604 16 H 4.456842 4.573872 4.907602 1.087000 2.115598 6 7 8 9 10 6 C 0.000000 7 H 2.170996 0.000000 8 H 2.923488 2.600615 0.000000 9 H 2.206204 3.807303 2.700188 0.000000 10 H 1.097066 2.616820 3.957346 3.088809 0.000000 11 H 1.099704 2.350419 3.031536 2.477874 1.760272 12 H 2.178348 1.761675 3.090457 3.646478 2.353422 13 H 4.553249 4.114659 2.443646 4.091607 5.385674 14 H 3.946224 3.473330 3.076827 4.212909 4.463182 15 H 2.813763 4.708738 5.035448 3.072161 2.529547 16 H 3.518504 5.455528 4.843099 2.420642 3.766871 11 12 13 14 15 11 H 0.000000 12 H 3.036637 0.000000 13 H 5.098104 3.680733 0.000000 14 H 4.766018 2.386356 1.850061 0.000000 15 H 3.646166 3.677365 5.745669 4.838216 0.000000 16 H 4.162846 4.589049 5.408797 5.051253 1.849991 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7797603 2.1448119 1.7621941 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3032379794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607090760 A.U. after 10 cycles Convg = 0.7863D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+01 3.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D+00 4.60D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.77D-02 3.80D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.39D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.44D-08 1.80D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.42D-11 4.60D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.44D-15 1.02D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.48 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 -0.000606919 0.000862946 0.001458082 2 6 0.000972692 -0.001219579 0.000254382 3 6 0.000291461 -0.000078417 -0.001127178 4 6 -0.000928628 -0.000982836 0.001030596 5 6 0.000166489 0.001011009 0.000279878 6 6 0.000184218 0.000034941 -0.001699659 7 1 -0.000170935 0.000290773 0.000421221 8 1 0.000213442 -0.000307793 0.000287409 9 1 0.000067149 0.000226841 0.000323179 10 1 0.000037894 -0.000103422 -0.000521054 11 1 0.000262236 0.000349990 -0.000111162 12 1 -0.000278557 0.000249327 -0.000218087 13 1 0.000073231 -0.000203326 -0.000082530 14 1 -0.000123301 0.000178650 -0.000368414 15 1 -0.000124607 -0.000236341 -0.000194554 16 1 -0.000035864 -0.000072762 0.000267891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699659 RMS 0.000573994 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: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 16.33458 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725147 -0.985906 0.416809 2 6 0 1.519440 -0.032923 -0.437411 3 6 0 2.193295 1.014129 0.040884 4 6 0 -2.255742 0.936060 0.291843 5 6 0 -1.396179 0.195206 -0.407118 6 6 0 -0.780295 -1.106469 0.033897 7 1 0 1.172761 -1.990004 0.368196 8 1 0 1.532897 -0.229190 -1.511722 9 1 0 -1.076221 0.556540 -1.385158 10 1 0 -1.327193 -1.514793 0.892877 11 1 0 -0.884006 -1.838529 -0.780256 12 1 0 0.801446 -0.657771 1.460799 13 1 0 2.760061 1.679846 -0.605033 14 1 0 2.203418 1.244640 1.104824 15 1 0 -2.606549 0.635150 1.277796 16 1 0 -2.644086 1.874809 -0.094841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506244 0.000000 3 C 2.509366 1.333853 0.000000 4 C 3.548981 3.965192 4.456794 0.000000 5 C 2.563962 2.924687 3.708863 1.332764 0.000000 6 C 1.558048 2.581359 3.652290 2.532865 1.506043 7 H 1.100425 2.144611 3.189582 4.508027 3.460593 8 H 2.223580 1.092174 2.095841 4.354819 3.159074 9 H 2.978448 2.825447 3.596209 2.085099 1.090641 10 H 2.172202 3.474037 4.417599 2.688890 2.149150 11 H 2.179289 3.025609 4.275711 3.275577 2.130172 12 H 1.097000 2.123477 2.597817 3.640489 3.007697 13 H 3.505891 2.121512 1.087020 5.149358 4.417879 14 H 2.762966 2.116242 1.088671 4.543156 4.042818 15 H 3.803856 4.517970 4.971125 1.088906 2.120727 16 H 4.449405 4.592575 4.915226 1.087007 2.115622 6 7 8 9 10 6 C 0.000000 7 H 2.169520 0.000000 8 H 2.917090 2.600818 0.000000 9 H 2.206102 3.823226 2.727799 0.000000 10 H 1.097121 2.598247 3.951581 3.089151 0.000000 11 H 1.099778 2.360545 2.994401 2.477743 1.760850 12 H 2.176990 1.762527 3.091049 3.619345 2.363922 13 H 4.550374 4.115154 2.443857 4.072772 5.399547 14 H 3.946788 3.473873 3.077025 4.174868 4.486046 15 H 2.813490 4.690628 5.065917 3.072363 2.531239 16 H 3.518282 5.451559 4.886876 2.420940 3.768183 11 12 13 14 15 11 H 0.000000 12 H 3.042575 0.000000 13 H 5.068421 3.683516 0.000000 14 H 4.753066 2.389856 1.850099 0.000000 15 H 3.649907 3.649599 5.782469 4.851514 0.000000 16 H 4.166120 4.550349 5.431676 5.033349 1.849946 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8128533 2.1370851 1.7602682 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3140743889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607554588 A.U. after 10 cycles Convg = 0.6636D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+01 3.76D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D+00 4.61D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.75D-02 3.67D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.61D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.43D-08 1.77D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.25D-15 1.03D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.51 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 -0.000588800 0.000839608 0.001350120 2 6 0.000984381 -0.001201515 0.000291161 3 6 0.000299036 -0.000091395 -0.001092986 4 6 -0.000949611 -0.001007897 0.000971925 5 6 0.000133626 0.001009524 0.000274166 6 6 0.000202140 0.000119711 -0.001618890 7 1 -0.000171806 0.000278811 0.000387869 8 1 0.000211904 -0.000295343 0.000306781 9 1 0.000054956 0.000215368 0.000325553 10 1 0.000042149 -0.000077851 -0.000491525 11 1 0.000242839 0.000333472 -0.000095145 12 1 -0.000252373 0.000227569 -0.000213154 13 1 0.000069979 -0.000203019 -0.000071500 14 1 -0.000118120 0.000166412 -0.000382976 15 1 -0.000115906 -0.000230588 -0.000203821 16 1 -0.000044392 -0.000082870 0.000262423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618890 RMS 0.000558439 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: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 16.63724 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719262 -0.977383 0.427562 2 6 0 1.528181 -0.043862 -0.434184 3 6 0 2.196000 1.013101 0.030554 4 6 0 -2.264621 0.927303 0.300011 5 6 0 -1.394695 0.203585 -0.404152 6 6 0 -0.777796 -1.103234 0.019593 7 1 0 1.165618 -1.983076 0.407147 8 1 0 1.556622 -0.263786 -1.503711 9 1 0 -1.063855 0.585902 -1.370488 10 1 0 -1.334302 -1.532356 0.862163 11 1 0 -0.862413 -1.820044 -0.810277 12 1 0 0.776580 -0.627519 1.465707 13 1 0 2.772924 1.663753 -0.621706 14 1 0 2.190925 1.267166 1.089156 15 1 0 -2.625800 0.605033 1.275439 16 1 0 -2.651680 1.872625 -0.071679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506126 0.000000 3 C 2.510060 1.333843 0.000000 4 C 3.542267 3.983410 4.469576 0.000000 5 C 2.560322 2.933485 3.706397 1.332811 0.000000 6 C 1.556747 2.577928 3.649995 2.532265 1.505955 7 H 1.100485 2.144723 3.190703 4.499813 3.463364 8 H 2.222658 1.092275 2.096001 4.390217 3.183981 9 H 2.975962 2.826998 3.573804 2.085416 1.090608 10 H 2.171175 3.477059 4.431022 2.689131 2.149579 11 H 2.178076 3.001867 4.252952 3.278237 2.131510 12 H 1.097012 2.124887 2.601164 3.609047 2.983545 13 H 3.506293 2.121438 1.087029 5.173855 4.421364 14 H 2.764326 2.116268 1.088674 4.537637 4.027138 15 H 3.796363 4.538660 4.996600 1.088930 2.120803 16 H 4.442414 4.612545 4.924352 1.087015 2.115714 6 7 8 9 10 6 C 0.000000 7 H 2.168220 0.000000 8 H 2.911123 2.600042 0.000000 9 H 2.206204 3.837992 2.758010 0.000000 10 H 1.097164 2.580657 3.945133 3.089480 0.000000 11 H 1.099845 2.370993 2.958803 2.478506 1.761391 12 H 2.175692 1.763359 3.091636 3.592158 2.374620 13 H 4.546987 4.115985 2.443917 4.055035 5.411680 14 H 3.946653 3.475696 3.077193 4.136129 4.507336 15 H 2.812551 4.671947 5.096192 3.072616 2.531243 16 H 3.517884 5.446785 4.932015 2.421518 3.768479 11 12 13 14 15 11 H 0.000000 12 H 3.047706 0.000000 13 H 5.038657 3.686816 0.000000 14 H 4.739365 2.394159 1.850150 0.000000 15 H 3.652497 3.623752 5.819473 4.865589 0.000000 16 H 4.169269 4.513008 5.456417 5.016467 1.849915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8486600 2.1287701 1.7579970 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3200116610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607999812 A.U. after 10 cycles Convg = 0.6082D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+01 3.80D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D+00 4.59D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.72D-02 3.60D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.73D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-08 1.73D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-11 4.69D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.09D-15 1.04D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.53 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 -0.000555718 0.000797335 0.001219959 2 6 0.000982971 -0.001163626 0.000315555 3 6 0.000305312 -0.000104688 -0.001039447 4 6 -0.000965990 -0.001020047 0.000892877 5 6 0.000098112 0.001001934 0.000270416 6 6 0.000211350 0.000200024 -0.001505458 7 1 -0.000169688 0.000264170 0.000349878 8 1 0.000207192 -0.000276142 0.000323649 9 1 0.000041524 0.000200060 0.000327279 10 1 0.000045916 -0.000053193 -0.000456088 11 1 0.000220730 0.000315208 -0.000079101 12 1 -0.000218533 0.000202277 -0.000204044 13 1 0.000065103 -0.000199676 -0.000057732 14 1 -0.000110105 0.000149663 -0.000394609 15 1 -0.000105192 -0.000220364 -0.000215785 16 1 -0.000052985 -0.000092937 0.000252651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505458 RMS 0.000535343 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: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30265 NET REACTION COORDINATE UP TO THIS POINT = 16.93989 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713535 -0.968984 0.437756 2 6 0 1.537342 -0.054995 -0.430556 3 6 0 2.198938 1.011885 0.020185 4 6 0 -2.274214 0.918051 0.307838 5 6 0 -1.393402 0.212250 -0.401070 6 6 0 -0.775158 -1.099211 0.005718 7 1 0 1.157522 -1.975955 0.444248 8 1 0 1.581213 -0.298771 -1.494472 9 1 0 -1.051841 0.615560 -1.355018 10 1 0 -1.340644 -1.547878 0.832007 11 1 0 -0.841397 -1.801006 -0.838614 12 1 0 0.752971 -0.598648 1.469619 13 1 0 2.786187 1.647174 -0.637992 14 1 0 2.178366 1.289788 1.072593 15 1 0 -2.645484 0.574052 1.272024 16 1 0 -2.660726 1.869507 -0.048469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505988 0.000000 3 C 2.510902 1.333832 0.000000 4 C 3.536159 4.002500 4.483373 0.000000 5 C 2.556976 2.943051 3.704291 1.332867 0.000000 6 C 1.555578 2.574564 3.647216 2.531361 1.505866 7 H 1.100526 2.144676 3.192423 4.491179 3.465547 8 H 2.221611 1.092368 2.096089 4.426431 3.210140 9 H 2.973444 2.829866 3.551875 2.085854 1.090568 10 H 2.170300 3.479306 4.442980 2.688328 2.149724 11 H 2.176968 2.978836 4.230073 3.280333 2.132921 12 H 1.097017 2.126373 2.604898 3.579659 2.960396 13 H 3.506766 2.121325 1.087038 5.199411 4.425393 14 H 2.766008 2.116319 1.088676 4.533046 4.011270 15 H 3.789455 4.559662 5.022671 1.088958 2.120814 16 H 4.436111 4.633948 4.935236 1.087021 2.115877 6 7 8 9 10 6 C 0.000000 7 H 2.167081 0.000000 8 H 2.905814 2.598287 0.000000 9 H 2.206489 3.851570 2.790774 0.000000 10 H 1.097191 2.564067 3.938276 3.089813 0.000000 11 H 1.099909 2.381600 2.925046 2.480070 1.761901 12 H 2.174568 1.764093 3.092207 3.565139 2.385542 13 H 4.543146 4.117142 2.443814 4.038417 5.422175 14 H 3.945737 3.478795 3.077326 4.096597 4.526992 15 H 2.810953 4.653021 5.126430 3.072909 2.529587 16 H 3.517327 5.441449 4.978594 2.422388 3.767807 11 12 13 14 15 11 H 0.000000 12 H 3.052148 0.000000 13 H 5.008948 3.690488 0.000000 14 H 4.724900 2.399076 1.850209 0.000000 15 H 3.653823 3.600523 5.856860 4.880735 0.000000 16 H 4.172164 4.477689 5.483231 5.000966 1.849902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8874959 2.1197452 1.7552640 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3188628929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608420540 A.U. after 10 cycles Convg = 0.8117D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.55D+01 3.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D+00 4.55D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.69D-02 3.51D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.80D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-08 1.70D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-11 4.77D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.93D-15 1.05D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.56 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 -0.000505957 0.000738322 0.001072308 2 6 0.000969597 -0.001107829 0.000324084 3 6 0.000310587 -0.000118445 -0.000969755 4 6 -0.000977732 -0.001017514 0.000797807 5 6 0.000059980 0.000987377 0.000275131 6 6 0.000212003 0.000271680 -0.001367282 7 1 -0.000163678 0.000245413 0.000306515 8 1 0.000198477 -0.000248637 0.000336433 9 1 0.000028255 0.000179818 0.000328296 10 1 0.000048911 -0.000030112 -0.000416451 11 1 0.000196925 0.000295414 -0.000061308 12 1 -0.000182415 0.000175676 -0.000190484 13 1 0.000058970 -0.000193118 -0.000042010 14 1 -0.000099537 0.000129141 -0.000402353 15 1 -0.000093269 -0.000205142 -0.000229594 16 1 -0.000061117 -0.000102047 0.000238663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367282 RMS 0.000506075 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: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 17.24253 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708070 -0.960772 0.447302 2 6 0 1.546959 -0.066279 -0.426598 3 6 0 2.202181 1.010440 0.009797 4 6 0 -2.284702 0.908291 0.315240 5 6 0 -1.392311 0.221261 -0.397739 6 6 0 -0.772409 -1.094365 -0.007619 7 1 0 1.148607 -1.968798 0.479183 8 1 0 1.606641 -0.333876 -1.484084 9 1 0 -1.040068 0.645553 -1.338557 10 1 0 -1.346217 -1.561396 0.802617 11 1 0 -0.821130 -1.781380 -0.865272 12 1 0 0.730995 -0.571354 1.472615 13 1 0 2.799894 1.630164 -0.653790 14 1 0 2.165877 1.312318 1.055150 15 1 0 -2.665906 0.542178 1.267367 16 1 0 -2.671423 1.865390 -0.025395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505840 0.000000 3 C 2.511863 1.333822 0.000000 4 C 3.530937 4.022653 4.498427 0.000000 5 C 2.553996 2.953442 3.702602 1.332933 0.000000 6 C 1.554547 2.571375 3.643994 2.530197 1.505770 7 H 1.100548 2.144458 3.194715 4.482424 3.467220 8 H 2.220514 1.092451 2.096077 4.463529 3.237597 9 H 2.970785 2.833917 3.530352 2.086429 1.090522 10 H 2.169584 3.480921 4.453542 2.686568 2.149616 11 H 2.175936 2.956662 4.207186 3.281765 2.134340 12 H 1.097013 2.127888 2.608888 3.552927 2.938518 13 H 3.507290 2.121175 1.087046 5.226207 4.430029 14 H 2.767963 2.116404 1.088673 4.529719 3.995246 15 H 3.783527 4.581263 5.049656 1.088991 2.120757 16 H 4.430757 4.656936 4.948151 1.087026 2.116112 6 7 8 9 10 6 C 0.000000 7 H 2.166082 0.000000 8 H 2.901409 2.595609 0.000000 9 H 2.206888 3.863847 2.825868 0.000000 10 H 1.097204 2.548476 3.931308 3.090142 0.000000 11 H 1.099970 2.392184 2.893487 2.482326 1.762374 12 H 2.173673 1.764697 3.092769 3.538391 2.396641 13 H 4.538937 4.118605 2.443501 4.022894 5.431153 14 H 3.943999 3.483145 3.077403 4.056167 4.544977 15 H 2.808770 4.634301 5.156802 3.073251 2.526380 16 H 3.516635 5.435828 5.026567 2.423574 3.766251 11 12 13 14 15 11 H 0.000000 12 H 3.055972 0.000000 13 H 4.979475 3.694405 0.000000 14 H 4.709692 2.404451 1.850265 0.000000 15 H 3.653802 3.580645 5.894874 4.897375 0.000000 16 H 4.174675 4.445020 5.512307 4.987278 1.849907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9297359 2.1098668 1.7519277 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3081346797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758398. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608811658 A.U. after 10 cycles Convg = 0.9819D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.55D+01 3.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.06D+00 4.49D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.66D-02 3.40D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.84D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-08 1.68D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-11 4.83D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.77D-15 1.06D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.58 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 -0.000438980 0.000664814 0.000911943 2 6 0.000942172 -0.001032422 0.000315787 3 6 0.000316169 -0.000131769 -0.000886784 4 6 -0.000982100 -0.000999794 0.000689698 5 6 0.000020137 0.000963446 0.000290829 6 6 0.000205413 0.000331163 -0.001210228 7 1 -0.000153635 0.000222361 0.000259613 8 1 0.000185604 -0.000216088 0.000343424 9 1 0.000013994 0.000156244 0.000328558 10 1 0.000050844 -0.000009264 -0.000373257 11 1 0.000170867 0.000273107 -0.000041918 12 1 -0.000147827 0.000150118 -0.000173559 13 1 0.000051804 -0.000183152 -0.000025383 14 1 -0.000086282 0.000105259 -0.000404431 15 1 -0.000080183 -0.000184502 -0.000244990 16 1 -0.000067998 -0.000109521 0.000220699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210228 RMS 0.000471517 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: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 17.54515 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702989 -0.952807 0.456097 2 6 0 1.557060 -0.077657 -0.422412 3 6 0 2.205821 1.008729 -0.000588 4 6 0 -2.296269 0.898026 0.322118 5 6 0 -1.391448 0.230657 -0.393999 6 6 0 -0.769578 -1.088676 -0.020288 7 1 0 1.139050 -1.961759 0.511654 8 1 0 1.632860 -0.368845 -1.472677 9 1 0 -1.028493 0.675899 -1.320903 10 1 0 -1.350991 -1.572924 0.774271 11 1 0 -0.801857 -1.761196 -0.890191 12 1 0 0.710937 -0.545765 1.474755 13 1 0 2.814097 1.612805 -0.668999 14 1 0 2.153624 1.334538 1.036871 15 1 0 -2.687376 0.509457 1.261279 16 1 0 -2.683954 1.860221 -0.002699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505690 0.000000 3 C 2.512904 1.333814 0.000000 4 C 3.526908 4.044060 4.514997 0.000000 5 C 2.551454 2.964720 3.701420 1.333006 0.000000 6 C 1.553659 2.568484 3.640398 2.528835 1.505663 7 H 1.100555 2.144075 3.197529 4.473892 3.468475 8 H 2.219423 1.092517 2.095959 4.501589 3.266403 9 H 2.967902 2.839052 3.509244 2.087130 1.090471 10 H 2.169012 3.482045 4.462762 2.683949 2.149278 11 H 2.174982 2.935577 4.184496 3.282441 2.135721 12 H 1.097001 2.129388 2.613000 3.529361 2.918064 13 H 3.507846 2.120992 1.087052 5.254432 4.435377 14 H 2.770123 2.116527 1.088667 4.528019 3.979130 15 H 3.779036 4.603776 5.077889 1.089024 2.120638 16 H 4.426625 4.681638 4.963360 1.087027 2.116404 6 7 8 9 10 6 C 0.000000 7 H 2.165202 0.000000 8 H 2.898155 2.592064 0.000000 9 H 2.207343 3.874758 2.863097 0.000000 10 H 1.097205 2.533864 3.924532 3.090463 0.000000 11 H 1.100026 2.402606 2.864573 2.485219 1.762790 12 H 2.172978 1.765187 3.093316 3.511949 2.407754 13 H 4.534485 4.120344 2.442981 4.008525 5.438737 14 H 3.941403 3.488665 3.077424 4.014819 4.561208 15 H 2.806134 4.616317 5.187521 3.073639 2.521787 16 H 3.515841 5.430235 5.075870 2.425042 3.763902 11 12 13 14 15 11 H 0.000000 12 H 3.059214 0.000000 13 H 4.950549 3.698431 0.000000 14 H 4.693826 2.410109 1.850311 0.000000 15 H 3.652379 3.564772 5.933764 4.915933 0.000000 16 H 4.176673 4.415532 5.543802 4.975863 1.849923 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9757720 2.0989829 1.7478338 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2850245192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758391. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609169593 A.U. after 11 cycles Convg = 0.3994D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D+01 3.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.06D+00 4.40D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.63D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.86D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-08 1.75D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-11 4.85D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.63D-15 1.07D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.61 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 -0.000358889 0.000582774 0.000748859 2 6 0.000901258 -0.000941694 0.000291367 3 6 0.000321516 -0.000143330 -0.000795122 4 6 -0.000974809 -0.000967114 0.000572393 5 6 -0.000020960 0.000928888 0.000314680 6 6 0.000193234 0.000375919 -0.001042041 7 1 -0.000140738 0.000196986 0.000213383 8 1 0.000169269 -0.000184966 0.000345538 9 1 -0.000002856 0.000132802 0.000327838 10 1 0.000051568 0.000008066 -0.000327602 11 1 0.000143845 0.000249267 -0.000024331 12 1 -0.000116484 0.000127105 -0.000154649 13 1 0.000044144 -0.000170253 -0.000008988 14 1 -0.000071205 0.000079016 -0.000400162 15 1 -0.000065763 -0.000158898 -0.000260356 16 1 -0.000073128 -0.000114569 0.000199192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042041 RMS 0.000433635 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: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 17.84776 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698414 -0.945141 0.464071 2 6 0 1.567656 -0.089083 -0.418111 3 6 0 2.209918 1.006713 -0.010946 4 6 0 -2.309032 0.887319 0.328353 5 6 0 -1.390855 0.240439 -0.389707 6 6 0 -0.766693 -1.082154 -0.032154 7 1 0 1.129046 -1.954979 0.541492 8 1 0 1.659836 -0.403602 -1.460359 9 1 0 -1.017206 0.706559 -1.301925 10 1 0 -1.354932 -1.582509 0.747252 11 1 0 -0.783803 -1.740498 -0.913325 12 1 0 0.692989 -0.521920 1.476113 13 1 0 2.828834 1.595191 -0.683498 14 1 0 2.141705 1.356208 1.017829 15 1 0 -2.710079 0.476132 1.253623 16 1 0 -2.698412 1.853998 0.019269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505544 0.000000 3 C 2.513965 1.333812 0.000000 4 C 3.524352 4.066851 4.533242 0.000000 5 C 2.549428 2.976941 3.700838 1.333083 0.000000 6 C 1.552917 2.565997 3.636485 2.527369 1.505547 7 H 1.100550 2.143544 3.200795 4.465922 3.469423 8 H 2.218339 1.092566 2.095800 4.540692 3.296635 9 H 2.964828 2.845292 3.488703 2.087892 1.090423 10 H 2.168562 3.482802 4.470692 2.680640 2.148745 11 H 2.174116 2.915779 4.162189 3.282302 2.137008 12 H 1.096984 2.130839 2.617085 3.509336 2.899118 13 H 3.508403 2.120797 1.087056 5.284183 4.441559 14 H 2.772354 2.116678 1.088659 4.528167 3.962964 15 H 3.776405 4.627437 5.107545 1.089054 2.120480 16 H 4.423964 4.708100 4.981014 1.087023 2.116728 6 7 8 9 10 6 C 0.000000 7 H 2.164422 0.000000 8 H 2.896248 2.587647 0.000000 9 H 2.207842 3.884374 2.902432 0.000000 10 H 1.097203 2.520163 3.918188 3.090795 0.000000 11 H 1.100079 2.412775 2.838646 2.488689 1.763141 12 H 2.172419 1.765593 3.093810 3.485889 2.418691 13 H 4.529927 4.122328 2.442384 3.995515 5.445064 14 H 3.937874 3.495188 3.077425 3.972660 4.575559 15 H 2.803252 4.599599 5.218792 3.074043 2.516115 16 H 3.514992 5.424985 5.126440 2.426649 3.760915 11 12 13 14 15 11 H 0.000000 12 H 3.061905 0.000000 13 H 4.922478 3.702420 0.000000 14 H 4.677344 2.415816 1.850344 0.000000 15 H 3.649610 3.553376 5.973632 4.936592 0.000000 16 H 4.178022 4.389645 5.577751 4.967057 1.849941 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0258241 2.0870011 1.7428603 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2469980929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758391. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609493462 A.U. after 11 cycles Convg = 0.3940D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.53D+01 3.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D+00 4.35D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.60D-02 3.16D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-08 1.82D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-11 4.86D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.49D-15 1.07D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.64 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 -0.000276268 0.000501606 0.000599018 2 6 0.000852037 -0.000848948 0.000256049 3 6 0.000323767 -0.000152773 -0.000703853 4 6 -0.000952886 -0.000921582 0.000453193 5 6 -0.000061509 0.000886708 0.000340686 6 6 0.000177078 0.000404871 -0.000876551 7 1 -0.000126718 0.000172046 0.000172141 8 1 0.000150025 -0.000154824 0.000343879 9 1 -0.000019188 0.000109714 0.000326150 10 1 0.000051000 0.000021058 -0.000282801 11 1 0.000118211 0.000225091 -0.000010722 12 1 -0.000088927 0.000107290 -0.000134920 13 1 0.000036714 -0.000155939 0.000005833 14 1 -0.000056132 0.000052372 -0.000390911 15 1 -0.000050786 -0.000130627 -0.000272559 16 1 -0.000076419 -0.000116063 0.000175369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952886 RMS 0.000396011 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: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30259 NET REACTION COORDINATE UP TO THIS POINT = 18.15035 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694420 -0.937803 0.471246 2 6 0 1.578693 -0.100529 -0.413783 3 6 0 2.214502 1.004342 -0.021268 4 6 0 -2.323005 0.876288 0.333795 5 6 0 -1.390537 0.250581 -0.384760 6 6 0 -0.763784 -1.074850 -0.043106 7 1 0 1.118769 -1.948543 0.568743 8 1 0 1.687328 -0.438037 -1.447251 9 1 0 -1.006175 0.737460 -1.281505 10 1 0 -1.358065 -1.590281 0.721756 11 1 0 -0.767088 -1.719347 -0.934679 12 1 0 0.677224 -0.499753 1.476807 13 1 0 2.844069 1.577411 -0.697235 14 1 0 2.130266 1.377068 0.998112 15 1 0 -2.734122 0.442531 1.244250 16 1 0 -2.714703 1.846822 0.040126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505404 0.000000 3 C 2.514984 1.333814 0.000000 4 C 3.523446 4.091001 4.553179 0.000000 5 C 2.547949 2.990058 3.700890 1.333164 0.000000 6 C 1.552320 2.563962 3.632313 2.525899 1.505428 7 H 1.100534 2.142905 3.204415 4.458776 3.470149 8 H 2.217265 1.092598 2.095661 4.580649 3.328113 9 H 2.961531 2.852492 3.468744 2.088662 1.090384 10 H 2.168220 3.483297 4.477431 2.676861 2.148070 11 H 2.173348 2.897343 4.140372 3.281345 2.138158 12 H 1.096967 2.132218 2.621021 3.493042 2.881678 13 H 3.508937 2.120614 1.087057 5.315379 4.448596 14 H 2.774504 2.116831 1.088649 4.530312 3.946817 15 H 3.775944 4.652350 5.138682 1.089078 2.120316 16 H 4.422908 4.736185 5.001060 1.087016 2.117056 6 7 8 9 10 6 C 0.000000 7 H 2.163725 0.000000 8 H 2.895704 2.582464 0.000000 9 H 2.208360 3.892739 2.943505 0.000000 10 H 1.097202 2.507284 3.912375 3.091158 0.000000 11 H 1.100132 2.422657 2.815785 2.492660 1.763431 12 H 2.171952 1.765937 3.094226 3.460175 2.429354 13 H 4.525370 4.124526 2.441844 3.983876 5.450297 14 H 3.933391 3.502453 3.077434 3.929761 4.588027 15 H 2.800350 4.584574 5.250600 3.074447 2.509752 16 H 3.514140 5.420308 5.177909 2.428262 3.757494 11 12 13 14 15 11 H 0.000000 12 H 3.064101 0.000000 13 H 4.895452 3.706249 0.000000 14 H 4.660272 2.421350 1.850366 0.000000 15 H 3.645637 3.546726 6.014444 4.959458 0.000000 16 H 4.178637 4.367566 5.613931 4.961061 1.849953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0799191 2.0739494 1.7369693 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1931413829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758537. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609784479 A.U. after 11 cycles Convg = 0.3833D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.53D+01 3.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D+00 4.45D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.56D-02 3.03D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.40D-08 1.88D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.38D-15 1.07D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.67 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 -0.000200624 0.000427343 0.000473150 2 6 0.000793663 -0.000760668 0.000218518 3 6 0.000321670 -0.000160627 -0.000620573 4 6 -0.000915197 -0.000868224 0.000338267 5 6 -0.000096030 0.000840490 0.000363904 6 6 0.000158607 0.000417632 -0.000724183 7 1 -0.000112654 0.000149759 0.000137644 8 1 0.000128340 -0.000122019 0.000335613 9 1 -0.000031995 0.000085192 0.000325024 10 1 0.000049270 0.000030372 -0.000241892 11 1 0.000094895 0.000200666 -0.000000021 12 1 -0.000064899 0.000090167 -0.000115707 13 1 0.000029817 -0.000141244 0.000017548 14 1 -0.000041232 0.000027042 -0.000376780 15 1 -0.000035968 -0.000102029 -0.000281669 16 1 -0.000077663 -0.000113852 0.000151159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915197 RMS 0.000360629 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: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30259 NET REACTION COORDINATE UP TO THIS POINT = 18.45294 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691035 -0.930792 0.477712 2 6 0 1.590009 -0.111920 -0.409506 3 6 0 2.219628 1.001555 -0.031576 4 6 0 -2.338170 0.865011 0.338267 5 6 0 -1.390412 0.261060 -0.379060 6 6 0 -0.760880 -1.066852 -0.053049 7 1 0 1.108398 -1.942474 0.593578 8 1 0 1.714706 -0.471751 -1.433597 9 1 0 -0.995058 0.768594 -1.259394 10 1 0 -1.360477 -1.596393 0.697904 11 1 0 -0.751764 -1.697844 -0.954262 12 1 0 0.663654 -0.479151 1.476997 13 1 0 2.859681 1.559540 -0.710304 14 1 0 2.119738 1.396779 0.977852 15 1 0 -2.759723 0.408798 1.232868 16 1 0 -2.732616 1.838833 0.059570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505279 0.000000 3 C 2.515937 1.333821 0.000000 4 C 3.524264 4.116328 4.574817 0.000000 5 C 2.546957 3.003823 3.701549 1.333252 0.000000 6 C 1.551862 2.562351 3.627974 2.524493 1.505306 7 H 1.100507 2.142208 3.208264 4.452638 3.470683 8 H 2.216241 1.092607 2.095529 4.620849 3.360182 9 H 2.957762 2.860103 3.449060 2.089442 1.090359 10 H 2.167997 3.483589 4.483149 2.672776 2.147296 11 H 2.172691 2.880246 4.119135 3.279565 2.139167 12 H 1.096951 2.133516 2.624754 3.480579 2.865668 13 H 3.509440 2.120454 1.087055 5.347853 4.456352 14 H 2.776494 2.116967 1.088634 4.534842 3.930932 15 H 3.777895 4.678538 5.171471 1.089104 2.120178 16 H 4.423466 4.765560 5.023352 1.087009 2.117375 6 7 8 9 10 6 C 0.000000 7 H 2.163109 0.000000 8 H 2.896306 2.576834 0.000000 9 H 2.208839 3.899733 2.985235 0.000000 10 H 1.097206 2.495195 3.907028 3.091554 0.000000 11 H 1.100191 2.432252 2.795807 2.497121 1.763655 12 H 2.171574 1.766222 3.094564 3.434535 2.439739 13 H 4.520884 4.126888 2.441366 3.973174 5.454604 14 H 3.928129 3.510140 3.077425 3.886109 4.598842 15 H 2.797588 4.571600 5.282606 3.074877 2.502972 16 H 3.513322 5.416349 5.229438 2.429853 3.753800 11 12 13 14 15 11 H 0.000000 12 H 3.065884 0.000000 13 H 4.869559 3.709863 0.000000 14 H 4.642767 2.426610 1.850373 0.000000 15 H 3.640520 3.545076 6.056223 4.985006 0.000000 16 H 4.178483 4.349345 5.651947 4.958225 1.849963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1381512 2.0599339 1.7301926 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1246140181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758537. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610044139 A.U. after 11 cycles Convg = 0.3840D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.52D+01 3.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D+00 4.53D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.53D-02 2.89D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.20D-05 9.15D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.40D-08 1.93D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-11 4.90D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.22D-15 1.04D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.70 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 -0.000134650 0.000359942 0.000370835 2 6 0.000718703 -0.000670147 0.000183324 3 6 0.000317867 -0.000167258 -0.000545686 4 6 -0.000861681 -0.000813300 0.000229177 5 6 -0.000120921 0.000792270 0.000382918 6 6 0.000139731 0.000414377 -0.000585454 7 1 -0.000098336 0.000130225 0.000108724 8 1 0.000105375 -0.000089330 0.000316018 9 1 -0.000044220 0.000059075 0.000327018 10 1 0.000046726 0.000037147 -0.000205174 11 1 0.000074250 0.000176610 0.000009094 12 1 -0.000043859 0.000074578 -0.000097594 13 1 0.000023272 -0.000126259 0.000025049 14 1 -0.000025306 0.000004589 -0.000354186 15 1 -0.000020151 -0.000073271 -0.000292082 16 1 -0.000076801 -0.000109249 0.000128020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861681 RMS 0.000326867 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: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30258 NET REACTION COORDINATE UP TO THIS POINT = 18.75551 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688297 -0.924114 0.483555 2 6 0 1.601355 -0.123089 -0.405389 3 6 0 2.225413 0.998291 -0.041868 4 6 0 -2.354552 0.853483 0.341571 5 6 0 -1.390362 0.271859 -0.372482 6 6 0 -0.757994 -1.058249 -0.061869 7 1 0 1.098171 -1.936773 0.616052 8 1 0 1.741096 -0.504128 -1.419803 9 1 0 -0.983426 0.800030 -1.235214 10 1 0 -1.362250 -1.600972 0.675832 11 1 0 -0.737857 -1.676099 -0.972047 12 1 0 0.652357 -0.460103 1.476867 13 1 0 2.875522 1.541670 -0.722875 14 1 0 2.110858 1.414908 0.957317 15 1 0 -2.787219 0.374873 1.219041 16 1 0 -2.752007 1.830107 0.077349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505170 0.000000 3 C 2.516831 1.333826 0.000000 4 C 3.526888 4.142565 4.598269 0.000000 5 C 2.546364 3.017853 3.702815 1.333349 0.000000 6 C 1.551527 2.561066 3.623600 2.523188 1.505176 7 H 1.100469 2.141491 3.212186 4.447715 3.471030 8 H 2.215298 1.092590 2.095359 4.660458 3.391911 9 H 2.953218 2.867377 3.429291 2.090237 1.090353 10 H 2.167913 3.483694 4.488050 2.668472 2.146450 11 H 2.172136 2.864412 4.098606 3.276901 2.140042 12 H 1.096936 2.134728 2.628303 3.472162 2.851063 13 H 3.509917 2.120312 1.087048 5.381479 4.464635 14 H 2.778337 2.117073 1.088606 4.542491 3.915797 15 H 3.782528 4.705988 5.206249 1.089139 2.120087 16 H 4.425656 4.795808 5.047855 1.087004 2.117679 6 7 8 9 10 6 C 0.000000 7 H 2.162575 0.000000 8 H 2.897669 2.571095 0.000000 9 H 2.209244 3.905166 3.026206 0.000000 10 H 1.097213 2.483950 3.901987 3.091992 0.000000 11 H 1.100259 2.441518 2.778347 2.502154 1.763807 12 H 2.171308 1.766440 3.094832 3.408681 2.449874 13 H 4.516519 4.129318 2.440885 3.962828 5.458140 14 H 3.922443 3.517920 3.077356 3.841857 4.608388 15 H 2.795053 4.561092 5.314299 3.075353 2.495912 16 H 3.512558 5.413267 5.279970 2.431411 3.749921 11 12 13 14 15 11 H 0.000000 12 H 3.067332 0.000000 13 H 4.844857 3.713276 0.000000 14 H 4.625143 2.431629 1.850358 0.000000 15 H 3.634176 3.548851 6.099106 5.014113 0.000000 16 H 4.177500 4.335137 5.691453 4.959253 1.849975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2008277 2.0450441 1.7225688 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0433491890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610273622 A.U. after 11 cycles Convg = 0.4087D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.51D+01 3.60D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.03D+00 4.82D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.49D-02 2.75D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.19D-05 9.23D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.39D-08 1.99D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.13D-15 1.03D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.74 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 -0.000077755 0.000298312 0.000286241 2 6 0.000626046 -0.000572095 0.000148976 3 6 0.000315713 -0.000172472 -0.000475890 4 6 -0.000793424 -0.000762113 0.000126413 5 6 -0.000139871 0.000743751 0.000398757 6 6 0.000121770 0.000397405 -0.000458416 7 1 -0.000083163 0.000111824 0.000083686 8 1 0.000082707 -0.000062629 0.000283679 9 1 -0.000060142 0.000031995 0.000333576 10 1 0.000043853 0.000041857 -0.000171952 11 1 0.000056892 0.000154297 0.000016782 12 1 -0.000025807 0.000060107 -0.000079835 13 1 0.000017375 -0.000110985 0.000028057 14 1 -0.000008586 -0.000012529 -0.000319124 15 1 -0.000001152 -0.000043279 -0.000307398 16 1 -0.000074459 -0.000103447 0.000106448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793424 RMS 0.000294373 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: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30255 NET REACTION COORDINATE UP TO THIS POINT = 19.05806 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686271 -0.917795 0.488804 2 6 0 1.612444 -0.133796 -0.401584 3 6 0 2.232016 0.994504 -0.052062 4 6 0 -2.372199 0.841664 0.343500 5 6 0 -1.390296 0.282943 -0.364880 6 6 0 -0.755123 -1.049127 -0.069439 7 1 0 1.088392 -1.931476 0.636010 8 1 0 1.765603 -0.534495 -1.406397 9 1 0 -0.971022 0.831826 -1.208584 10 1 0 -1.363417 -1.604148 0.655697 11 1 0 -0.725392 -1.654194 -0.987997 12 1 0 0.643498 -0.442751 1.476598 13 1 0 2.891470 1.523930 -0.735053 14 1 0 2.104466 1.430980 0.936971 15 1 0 -2.816907 0.340663 1.202308 16 1 0 -2.772826 1.820651 0.093189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505072 0.000000 3 C 2.517688 1.333828 0.000000 4 C 3.531438 4.169419 4.623703 0.000000 5 C 2.546111 3.031743 3.704770 1.333457 0.000000 6 C 1.551290 2.559985 3.619354 2.522013 1.505038 7 H 1.100418 2.140767 3.216003 4.444273 3.471214 8 H 2.214421 1.092550 2.095138 4.698656 3.422376 9 H 2.947697 2.873668 3.409319 2.091019 1.090366 10 H 2.167985 3.483608 4.492333 2.664039 2.145556 11 H 2.171639 2.849731 4.078950 3.273250 2.140764 12 H 1.096920 2.135855 2.631709 3.468150 2.837956 13 H 3.510377 2.120180 1.087036 5.416177 4.473320 14 H 2.780086 2.117154 1.088562 4.554123 3.902073 15 H 3.790126 4.734630 5.243336 1.089182 2.120054 16 H 4.429554 4.826516 5.074649 1.087001 2.117962 6 7 8 9 10 6 C 0.000000 7 H 2.162116 0.000000 8 H 2.899372 2.565461 0.000000 9 H 2.209581 3.908906 3.065140 0.000000 10 H 1.097220 2.473641 3.897070 3.092488 0.000000 11 H 1.100336 2.450325 2.762940 2.507845 1.763890 12 H 2.171189 1.766584 3.095028 3.382517 2.459763 13 H 4.512350 4.131674 2.440368 3.952478 5.461055 14 H 3.916764 3.525492 3.077222 3.797502 4.617070 15 H 2.792814 4.553533 5.345151 3.075862 2.488715 16 H 3.511865 5.411295 5.328490 2.432876 3.745944 11 12 13 14 15 11 H 0.000000 12 H 3.068498 0.000000 13 H 4.821425 3.716533 0.000000 14 H 4.607808 2.436493 1.850319 0.000000 15 H 3.626475 3.558563 6.143212 5.047683 0.000000 16 H 4.175583 4.325284 5.732214 4.965057 1.849987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2683025 2.0293314 1.7141187 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9508375556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610474604 A.U. after 10 cycles Convg = 0.8808D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.49D+01 3.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.01D+00 5.35D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.44D-02 2.60D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.18D-05 9.29D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.38D-08 2.03D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-11 4.82D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.02D-15 1.01D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.79 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 -0.000030788 0.000243897 0.000215516 2 6 0.000525707 -0.000471238 0.000114173 3 6 0.000316055 -0.000175290 -0.000409830 4 6 -0.000712617 -0.000717812 0.000032731 5 6 -0.000160804 0.000697659 0.000412597 6 6 0.000105163 0.000370984 -0.000345218 7 1 -0.000067303 0.000093167 0.000062282 8 1 0.000061583 -0.000044259 0.000240581 9 1 -0.000080073 0.000003529 0.000344281 10 1 0.000041080 0.000044357 -0.000142423 11 1 0.000043030 0.000134411 0.000022639 12 1 -0.000011459 0.000047372 -0.000061853 13 1 0.000012904 -0.000096011 0.000027091 14 1 0.000006645 -0.000022086 -0.000271821 15 1 0.000022272 -0.000011796 -0.000327524 16 1 -0.000071392 -0.000096885 0.000086780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717812 RMS 0.000264672 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: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30250 NET REACTION COORDINATE UP TO THIS POINT = 19.36057 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685011 -0.911870 0.493446 2 6 0 1.623010 -0.143774 -0.398269 3 6 0 2.239569 0.990183 -0.061984 4 6 0 -2.391092 0.829541 0.343883 5 6 0 -1.390180 0.294232 -0.356139 6 6 0 -0.752269 -1.039601 -0.075665 7 1 0 1.079369 -1.926631 0.653225 8 1 0 1.787434 -0.562211 -1.393971 9 1 0 -0.957760 0.863933 -1.179198 10 1 0 -1.363986 -1.606114 0.637618 11 1 0 -0.714373 -1.632213 -1.002112 12 1 0 0.637203 -0.427282 1.476342 13 1 0 2.907423 1.506504 -0.746820 14 1 0 2.101278 1.444569 0.917432 15 1 0 -2.848895 0.306158 1.182279 16 1 0 -2.794980 1.810486 0.106834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504982 0.000000 3 C 2.518523 1.333825 0.000000 4 C 3.537978 4.196564 4.651188 0.000000 5 C 2.546153 3.045150 3.707554 1.333571 0.000000 6 C 1.551121 2.559010 3.615426 2.521003 1.504895 7 H 1.100358 2.140038 3.219533 4.442553 3.471271 8 H 2.213581 1.092496 2.094885 4.734679 3.450771 9 H 2.941073 2.878489 3.389250 2.091745 1.090400 10 H 2.168214 3.483339 4.496200 2.659632 2.144657 11 H 2.171143 2.836096 4.060366 3.268535 2.141305 12 H 1.096903 2.136904 2.635002 3.468809 2.826456 13 H 3.510827 2.120052 1.087022 5.451804 4.482368 14 H 2.781794 2.117225 1.088507 4.570405 3.890442 15 H 3.800865 4.764295 5.282854 1.089230 2.120076 16 H 4.435203 4.857252 5.103732 1.087001 2.118214 6 7 8 9 10 6 C 0.000000 7 H 2.161712 0.000000 8 H 2.901021 2.560080 0.000000 9 H 2.209854 3.910871 3.100984 0.000000 10 H 1.097226 2.464338 3.892112 3.093052 0.000000 11 H 1.100422 2.458522 2.749090 2.514228 1.763914 12 H 2.171242 1.766657 3.095147 3.356045 2.469385 13 H 4.508486 4.133802 2.439828 3.942016 5.463515 14 H 3.911531 3.532576 3.077052 3.753759 4.625259 15 H 2.790937 4.549340 5.374632 3.076374 2.481611 16 H 3.511263 5.410653 5.374069 2.434177 3.742008 11 12 13 14 15 11 H 0.000000 12 H 3.069422 0.000000 13 H 4.799388 3.719661 0.000000 14 H 4.591201 2.441255 1.850254 0.000000 15 H 3.617323 3.574533 6.188493 5.086289 0.000000 16 H 4.172632 4.320074 5.773953 4.976375 1.849998 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3406921 2.0128707 1.7048816 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8482437897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610649857 A.U. after 10 cycles Convg = 0.8039D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.48D+01 3.74D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.99D+00 5.34D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.39D-02 2.51D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.16D-05 9.33D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.36D-08 2.07D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-11 4.72D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.16D-15 1.07D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 61.83 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 0.000004924 0.000199036 0.000157781 2 6 0.000429503 -0.000376798 0.000081192 3 6 0.000316736 -0.000174942 -0.000348971 4 6 -0.000621984 -0.000681354 -0.000047671 5 6 -0.000188474 0.000656409 0.000424358 6 6 0.000090020 0.000339441 -0.000250306 7 1 -0.000051898 0.000074654 0.000045128 8 1 0.000043664 -0.000032544 0.000190598 9 1 -0.000102422 -0.000027381 0.000357433 10 1 0.000038576 0.000044688 -0.000117314 11 1 0.000031968 0.000116560 0.000026775 12 1 -0.000001367 0.000037003 -0.000044507 13 1 0.000010508 -0.000081973 0.000023058 14 1 0.000018128 -0.000023969 -0.000217028 15 1 0.000049981 0.000020787 -0.000350282 16 1 -0.000067862 -0.000089618 0.000069756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681354 RMS 0.000239754 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: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30246 NET REACTION COORDINATE UP TO THIS POINT = 19.66303 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684517 -0.906350 0.497451 2 6 0 1.632853 -0.152798 -0.395605 3 6 0 2.248133 0.985364 -0.071420 4 6 0 -2.411074 0.817152 0.342629 5 6 0 -1.390030 0.305596 -0.346203 6 6 0 -0.749458 -1.029827 -0.080527 7 1 0 1.071342 -1.922257 0.667593 8 1 0 1.806023 -0.586737 -1.383089 9 1 0 -0.943703 0.896155 -1.146901 10 1 0 -1.363961 -1.607127 0.621627 11 1 0 -0.704791 -1.610281 -1.014455 12 1 0 0.633437 -0.413774 1.476185 13 1 0 2.923293 1.489596 -0.758072 14 1 0 2.101712 1.455397 0.899329 15 1 0 -2.883010 0.271459 1.158730 16 1 0 -2.818226 1.799706 0.118157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504902 0.000000 3 C 2.519344 1.333821 0.000000 4 C 3.546423 4.223640 4.680592 0.000000 5 C 2.546432 3.057840 3.711310 1.333683 0.000000 6 C 1.550996 2.558097 3.612012 2.520190 1.504750 7 H 1.100295 2.139315 3.222614 4.442656 3.471234 8 H 2.212772 1.092436 2.094621 4.767905 3.476514 9 H 2.933261 2.881560 3.369337 2.092396 1.090452 10 H 2.168587 3.482919 4.499838 2.655450 2.143802 11 H 2.170612 2.823439 4.043074 3.262746 2.141659 12 H 1.096887 2.137882 2.638165 3.474072 2.816560 13 H 3.511270 2.119924 1.087006 5.488096 4.491798 14 H 2.783487 2.117304 1.088451 4.591570 3.881451 15 H 3.814679 4.794681 5.324618 1.089277 2.120136 16 H 4.442501 4.887569 5.134889 1.087001 2.118428 6 7 8 9 10 6 C 0.000000 7 H 2.161349 0.000000 8 H 2.902324 2.555126 0.000000 9 H 2.210043 3.911041 3.133010 0.000000 10 H 1.097228 2.456038 3.887014 3.093659 0.000000 11 H 1.100520 2.466022 2.736370 2.521279 1.763882 12 H 2.171468 1.766665 3.095210 3.329244 2.478701 13 H 4.505071 4.135576 2.439283 3.931542 5.465694 14 H 3.907126 3.538914 3.076878 3.711383 4.633256 15 H 2.789470 4.548682 5.402257 3.076864 2.474889 16 H 3.510773 5.411435 5.415952 2.435285 3.738299 11 12 13 14 15 11 H 0.000000 12 H 3.070142 0.000000 13 H 4.778909 3.722656 0.000000 14 H 4.575742 2.445894 1.850174 0.000000 15 H 3.606705 3.596627 6.234673 5.129957 0.000000 16 H 4.168625 4.319457 5.816270 4.993453 1.850007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4177284 1.9958036 1.6949482 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7368305281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610802712 A.U. after 11 cycles Convg = 0.3999D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463141. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.46D+01 3.75D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.96D+00 5.22D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.34D-02 2.50D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.13D-05 9.34D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.34D-08 2.09D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-11 4.59D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.02D-15 1.02D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 61.89 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 0.000029201 0.000163802 0.000112806 2 6 0.000344574 -0.000293841 0.000052551 3 6 0.000314761 -0.000170578 -0.000293978 4 6 -0.000524574 -0.000650656 -0.000111050 5 6 -0.000222840 0.000619707 0.000431673 6 6 0.000076548 0.000305164 -0.000175286 7 1 -0.000038179 0.000057624 0.000032233 8 1 0.000029836 -0.000025265 0.000139450 9 1 -0.000126385 -0.000060705 0.000369289 10 1 0.000036082 0.000043437 -0.000096655 11 1 0.000023062 0.000100331 0.000029409 12 1 0.000004832 0.000028888 -0.000029602 13 1 0.000009831 -0.000069411 0.000017478 14 1 0.000025140 -0.000021058 -0.000162216 15 1 0.000081614 0.000054707 -0.000372061 16 1 -0.000063504 -0.000082146 0.000055960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650656 RMS 0.000220161 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: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30245 NET REACTION COORDINATE UP TO THIS POINT = 19.96548 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684728 -0.901193 0.500813 2 6 0 1.641875 -0.160743 -0.393696 3 6 0 2.257717 0.980101 -0.080197 4 6 0 -2.431887 0.804573 0.339781 5 6 0 -1.389946 0.316877 -0.335119 6 6 0 -0.746728 -1.019953 -0.084096 7 1 0 1.064421 -1.918304 0.679235 8 1 0 1.821138 -0.607797 -1.374160 9 1 0 -0.929208 0.928142 -1.111842 10 1 0 -1.363358 -1.607459 0.607642 11 1 0 -0.696587 -1.588532 -1.025153 12 1 0 0.631984 -0.402106 1.476143 13 1 0 2.939065 1.473340 -0.768694 14 1 0 2.105876 1.463378 0.883135 15 1 0 -2.918712 0.236801 1.131768 16 1 0 -2.842267 1.788430 0.127207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504840 0.000000 3 C 2.520146 1.333818 0.000000 4 C 3.556523 4.250337 4.711642 0.000000 5 C 2.546910 3.069771 3.716221 1.333783 0.000000 6 C 1.550899 2.557248 3.609283 2.519589 1.504612 7 H 1.100235 2.138611 3.225127 4.444486 3.471148 8 H 2.212020 1.092383 2.094364 4.797978 3.499384 9 H 2.924366 2.883032 3.350147 2.092969 1.090515 10 H 2.169074 3.482398 4.503418 2.651679 2.143029 11 H 2.170032 2.811712 4.027249 3.255958 2.141839 12 H 1.096876 2.138793 2.641155 3.483489 2.808168 13 H 3.511708 2.119800 1.086990 5.524771 4.501748 14 H 2.785144 2.117396 1.088402 4.617418 3.875485 15 H 3.831177 4.825354 5.368126 1.089316 2.120211 16 H 4.451219 4.917128 5.167809 1.087002 2.118596 6 7 8 9 10 6 C 0.000000 7 H 2.161011 0.000000 8 H 2.903114 2.550780 0.000000 9 H 2.210121 3.909574 3.161063 0.000000 10 H 1.097222 2.448645 3.881736 3.094250 0.000000 11 H 1.100629 2.472820 2.724442 2.528888 1.763791 12 H 2.171848 1.766613 3.095257 3.302203 2.487681 13 H 4.502250 4.136912 2.438746 3.921547 5.467767 14 H 3.903821 3.544288 3.076722 3.671260 4.641285 15 H 2.788417 4.551331 5.427633 3.077314 2.468831 16 H 3.510406 5.413578 5.453746 2.436212 3.734976 11 12 13 14 15 11 H 0.000000 12 H 3.070698 0.000000 13 H 4.760126 3.725482 0.000000 14 H 4.561745 2.450316 1.850092 0.000000 15 H 3.594716 3.624119 6.281269 5.178108 0.000000 16 H 4.163622 4.323019 5.858816 5.016095 1.850011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4988922 1.9782767 1.6844410 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6174603132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610935795 A.U. after 11 cycles Convg = 0.3752D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463141. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.43D+01 3.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.92D+00 5.14D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.28D-02 2.47D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.09D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.32D-08 2.10D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-11 4.39D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.88D-15 9.62D-09. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 61.94 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 0.000043710 0.000136719 0.000078463 2 6 0.000271398 -0.000222655 0.000028876 3 6 0.000307490 -0.000163119 -0.000243873 4 6 -0.000420773 -0.000619499 -0.000155707 5 6 -0.000260262 0.000581585 0.000428817 6 6 0.000063980 0.000268548 -0.000118241 7 1 -0.000026983 0.000043625 0.000022778 8 1 0.000019390 -0.000020345 0.000093904 9 1 -0.000150687 -0.000094019 0.000373796 10 1 0.000033099 0.000041384 -0.000079750 11 1 0.000015978 0.000085965 0.000031322 12 1 0.000008095 0.000022401 -0.000018358 13 1 0.000010012 -0.000058321 0.000012008 14 1 0.000028549 -0.000016669 -0.000113778 15 1 0.000115079 0.000088818 -0.000385368 16 1 -0.000058075 -0.000074418 0.000045112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619499 RMS 0.000204001 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: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30247 NET REACTION COORDINATE UP TO THIS POINT = 20.26794 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685525 -0.896263 0.503574 2 6 0 1.650069 -0.167588 -0.392591 3 6 0 2.268396 0.974390 -0.088242 4 6 0 -2.453240 0.791892 0.335533 5 6 0 -1.390135 0.327916 -0.323046 6 6 0 -0.744124 -1.010072 -0.086495 7 1 0 1.058568 -1.914617 0.688494 8 1 0 1.832768 -0.625412 -1.367387 9 1 0 -0.915007 0.959439 -1.074574 10 1 0 -1.362224 -1.607316 0.595508 11 1 0 -0.689645 -1.567063 -1.034353 12 1 0 0.632502 -0.391933 1.476183 13 1 0 2.954904 1.457661 -0.778658 14 1 0 2.113804 1.468547 0.869074 15 1 0 -2.955126 0.202537 1.101965 16 1 0 -2.866905 1.776731 0.134175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504800 0.000000 3 C 2.520926 1.333818 0.000000 4 C 3.567906 4.276437 4.744127 0.000000 5 C 2.547603 3.081104 3.722622 1.333864 0.000000 6 C 1.550816 2.556489 3.607406 2.519178 1.504493 7 H 1.100183 2.137926 3.226975 4.447760 3.471068 8 H 2.211339 1.092342 2.094123 4.824785 3.519458 9 H 2.914770 2.883558 3.332737 2.093474 1.090578 10 H 2.169637 3.481819 4.507119 2.648415 2.142345 11 H 2.169397 2.800830 4.012993 3.248311 2.141866 12 H 1.096872 2.139647 2.643940 3.496330 2.801155 13 H 3.512145 2.119688 1.086977 5.561717 4.512568 14 H 2.786736 2.117495 1.088367 4.647625 3.872954 15 H 3.849646 4.855771 5.412720 1.089333 2.120277 16 H 4.461066 4.945798 5.202360 1.087001 2.118718 6 7 8 9 10 6 C 0.000000 7 H 2.160673 0.000000 8 H 2.903278 2.547172 0.000000 9 H 2.210085 3.906866 3.185555 0.000000 10 H 1.097212 2.441990 3.876218 3.094738 0.000000 11 H 1.100747 2.478961 2.712966 2.536852 1.763641 12 H 2.172362 1.766508 3.095326 3.275263 2.496332 13 H 4.500179 4.137740 2.438234 3.913056 5.469919 14 H 3.901848 3.548511 3.076590 3.634646 4.649574 15 H 2.787720 4.556648 5.450425 3.077711 2.463616 16 H 3.510152 5.416887 5.487432 2.436995 3.732113 11 12 13 14 15 11 H 0.000000 12 H 3.071122 0.000000 13 H 4.743108 3.728118 0.000000 14 H 4.549427 2.454430 1.850024 0.000000 15 H 3.581584 3.655750 6.327759 5.229825 0.000000 16 H 4.157750 4.330120 5.901571 5.044057 1.849996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5838042 1.9603326 1.6734632 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4899105047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611050056 A.U. after 11 cycles Convg = 0.3620D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463141. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.41D+01 4.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.87D+00 5.08D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.22D-02 2.52D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.04D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.29D-08 2.09D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-11 4.24D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.75D-15 8.81D-09. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 62.00 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 0.000049548 0.000116036 0.000052618 2 6 0.000207273 -0.000159638 0.000009824 3 6 0.000292783 -0.000153647 -0.000196900 4 6 -0.000308711 -0.000578656 -0.000181036 5 6 -0.000296185 0.000533810 0.000408746 6 6 0.000050644 0.000227952 -0.000075331 7 1 -0.000018401 0.000033246 0.000015819 8 1 0.000011004 -0.000016308 0.000057953 9 1 -0.000171640 -0.000122567 0.000364515 10 1 0.000029343 0.000038902 -0.000065599 11 1 0.000010377 0.000072957 0.000032945 12 1 0.000009279 0.000017121 -0.000011073 13 1 0.000009740 -0.000048884 0.000008034 14 1 0.000030112 -0.000013070 -0.000075153 15 1 0.000146042 0.000119154 -0.000381581 16 1 -0.000051209 -0.000066409 0.000036217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578656 RMS 0.000187830 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: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30249 NET REACTION COORDINATE UP TO THIS POINT = 20.57044 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686740 -0.891309 0.505820 2 6 0 1.657423 -0.173336 -0.392319 3 6 0 2.280427 0.968109 -0.095578 4 6 0 -2.474877 0.779176 0.330193 5 6 0 -1.390887 0.338561 -0.310252 6 6 0 -0.741717 -1.000225 -0.087835 7 1 0 1.053660 -1.910899 0.695875 8 1 0 1.840828 -0.639722 -1.362886 9 1 0 -0.902045 0.989570 -1.035986 10 1 0 -1.360635 -1.606800 0.585108 11 1 0 -0.683831 -1.545992 -1.042138 12 1 0 0.634586 -0.382695 1.476245 13 1 0 2.971204 1.442222 -0.788066 14 1 0 2.125833 1.470897 0.857209 15 1 0 -2.991226 0.169052 1.070300 16 1 0 -2.892086 1.764607 0.139328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504781 0.000000 3 C 2.521696 1.333824 0.000000 4 C 3.580109 4.301767 4.778063 0.000000 5 C 2.548545 3.092081 3.731080 1.333921 0.000000 6 C 1.550735 2.555843 3.606626 2.518899 1.504406 7 H 1.100143 2.137246 3.228009 4.452055 3.471047 8 H 2.210718 1.092316 2.093905 4.848205 3.536814 9 H 2.905015 2.884014 3.318577 2.093922 1.090628 10 H 2.170243 3.481214 4.511188 2.645637 2.141731 11 H 2.168697 2.790685 4.000438 3.239991 2.141758 12 H 1.096874 2.140457 2.646524 3.511714 2.795410 13 H 3.512589 2.119590 1.086966 5.599100 4.524843 14 H 2.788275 2.117600 1.088346 4.682174 3.874592 15 H 3.869165 4.885327 5.457846 1.089323 2.120316 16 H 4.471712 4.973561 5.238748 1.087000 2.118804 6 7 8 9 10 6 C 0.000000 7 H 2.160303 0.000000 8 H 2.902630 2.544410 0.000000 9 H 2.209973 3.903441 3.206994 0.000000 10 H 1.097198 2.435890 3.870308 3.095059 0.000000 11 H 1.100867 2.484496 2.701501 2.544942 1.763432 12 H 2.172993 1.766355 3.095439 3.248946 2.504688 13 H 4.499072 4.137931 2.437756 3.907482 5.472382 14 H 3.901589 3.551356 3.076485 3.603319 4.658509 15 H 2.787252 4.563715 5.470215 3.078046 2.459246 16 H 3.509984 5.421070 5.517057 2.437685 3.729671 11 12 13 14 15 11 H 0.000000 12 H 3.071439 0.000000 13 H 4.727923 3.730577 0.000000 14 H 4.539091 2.458215 1.849974 0.000000 15 H 3.567610 3.689949 6.373778 5.284363 0.000000 16 H 4.151183 4.340008 5.944927 5.077512 1.849955 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6725616 1.9418663 1.6620714 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3529122561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611144939 A.U. after 10 cycles Convg = 0.7377D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463141. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.40D+01 4.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.81D+00 5.04D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.16D-02 2.58D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.99D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.26D-08 2.07D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-11 4.22D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.60D-15 8.10D-09. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 62.06 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 0.000047674 0.000100379 0.000033640 2 6 0.000150250 -0.000100893 -0.000004429 3 6 0.000267673 -0.000143689 -0.000152496 4 6 -0.000188838 -0.000520763 -0.000186204 5 6 -0.000324147 0.000470550 0.000366707 6 6 0.000035432 0.000182342 -0.000043354 7 1 -0.000011996 0.000026106 0.000010733 8 1 0.000003941 -0.000011915 0.000032193 9 1 -0.000184938 -0.000141371 0.000339419 10 1 0.000025035 0.000035770 -0.000053103 11 1 0.000005750 0.000060191 0.000033995 12 1 0.000009006 0.000012948 -0.000007413 13 1 0.000008066 -0.000041141 0.000006073 14 1 0.000030596 -0.000011059 -0.000046590 15 1 0.000169207 0.000140593 -0.000357483 16 1 -0.000042711 -0.000058049 0.000028314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520763 RMS 0.000168897 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: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30250 NET REACTION COORDINATE UP TO THIS POINT = 20.87293 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688176 -0.886012 0.507634 2 6 0 1.663835 -0.177924 -0.392953 3 6 0 2.294204 0.961043 -0.102244 4 6 0 -2.496545 0.766484 0.324131 5 6 0 -1.392486 0.348635 -0.297070 6 6 0 -0.739610 -0.990469 -0.088179 7 1 0 1.049594 -1.906748 0.701900 8 1 0 1.844933 -0.650700 -1.360847 9 1 0 -0.891160 1.018109 -0.997083 10 1 0 -1.358686 -1.605933 0.576472 11 1 0 -0.679081 -1.525580 -1.048471 12 1 0 0.637828 -0.373714 1.476225 13 1 0 2.988465 1.426548 -0.797070 14 1 0 2.142692 1.470227 0.847627 15 1 0 -3.026084 0.136674 1.037906 16 1 0 -2.917742 1.752049 0.142968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504777 0.000000 3 C 2.522476 1.333838 0.000000 4 C 3.592612 4.326069 4.813618 0.000000 5 C 2.549717 3.102830 3.742283 1.333955 0.000000 6 C 1.550638 2.555320 3.607301 2.518671 1.504354 7 H 1.100120 2.136545 3.227990 4.456903 3.471088 8 H 2.210132 1.092306 2.093715 4.867854 3.551222 9 H 2.895540 2.885042 3.309159 2.094321 1.090660 10 H 2.170869 3.480607 4.515930 2.643248 2.141158 11 H 2.167925 2.781210 3.989869 3.231218 2.141549 12 H 1.096883 2.141226 2.648909 3.528692 2.790795 13 H 3.513050 2.119502 1.086959 5.637208 4.539232 14 H 2.789816 2.117722 1.088338 4.721421 3.881466 15 H 3.888805 4.913417 5.503180 1.089288 2.120314 16 H 4.482743 5.000285 5.277328 1.086998 2.118870 6 7 8 9 10 6 C 0.000000 7 H 2.159872 0.000000 8 H 2.900860 2.542665 0.000000 9 H 2.209855 3.899726 3.225439 0.000000 10 H 1.097184 2.430234 3.863788 3.095199 0.000000 11 H 1.100985 2.489459 2.689543 2.553032 1.763168 12 H 2.173726 1.766160 3.095610 3.223698 2.512765 13 H 4.499227 4.137269 2.437308 3.906190 5.475426 14 H 3.903642 3.552472 3.076419 3.579333 4.668612 15 H 2.786841 4.571611 5.486418 3.078312 2.455568 16 H 3.509856 5.425768 5.542359 2.438322 3.727549 11 12 13 14 15 11 H 0.000000 12 H 3.071666 0.000000 13 H 4.714780 3.732869 0.000000 14 H 4.531274 2.461680 1.849938 0.000000 15 H 3.553095 3.725167 6.419168 5.341424 0.000000 16 H 4.144150 4.351841 5.989400 5.117026 1.849889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7656439 1.9227274 1.6503133 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2055158215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611219673 A.U. after 10 cycles Convg = 0.7410D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463141. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.50D+01 4.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.74D+00 5.00D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.09D-02 2.63D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.93D-05 8.94D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.22D-08 2.02D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-11 4.31D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.47D-15 7.81D-09. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 62.12 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 0.000040289 0.000086720 0.000019988 2 6 0.000103293 -0.000044054 -0.000013091 3 6 0.000227139 -0.000134969 -0.000111329 4 6 -0.000069813 -0.000445369 -0.000171359 5 6 -0.000336282 0.000394611 0.000306016 6 6 0.000019391 0.000133962 -0.000021051 7 1 -0.000007181 0.000020987 0.000007050 8 1 -0.000001526 -0.000005932 0.000016361 9 1 -0.000188180 -0.000148964 0.000301750 10 1 0.000020814 0.000031656 -0.000041520 11 1 0.000001789 0.000047034 0.000033382 12 1 0.000007846 0.000009651 -0.000006497 13 1 0.000004668 -0.000034721 0.000005804 14 1 0.000029223 -0.000011592 -0.000028284 15 1 0.000181224 0.000150601 -0.000318494 16 1 -0.000032695 -0.000049621 0.000021274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445369 RMS 0.000147091 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: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30244 NET REACTION COORDINATE UP TO THIS POINT = 21.17538 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689664 -0.880132 0.509010 2 6 0 1.669123 -0.181208 -0.394621 3 6 0 2.310034 0.952986 -0.108216 4 6 0 -2.517952 0.753922 0.317763 5 6 0 -1.395099 0.357971 -0.283815 6 6 0 -0.737924 -0.980922 -0.087581 7 1 0 1.046355 -1.901839 0.706857 8 1 0 1.844555 -0.658049 -1.361577 9 1 0 -0.882825 1.044736 -0.958726 10 1 0 -1.356465 -1.604727 0.569734 11 1 0 -0.675455 -1.506203 -1.053287 12 1 0 0.641908 -0.364503 1.475976 13 1 0 3.007030 1.410313 -0.805720 14 1 0 2.165074 1.466158 0.840540 15 1 0 -3.059032 0.105661 1.005816 16 1 0 -2.943617 1.739158 0.145479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504786 0.000000 3 C 2.523269 1.333863 0.000000 4 C 3.604928 4.348972 4.850828 0.000000 5 C 2.551020 3.113270 3.756712 1.333968 0.000000 6 C 1.550511 2.554934 3.609774 2.518430 1.504334 7 H 1.100118 2.135805 3.226647 4.461922 3.471148 8 H 2.209568 1.092318 2.093566 4.883167 3.562194 9 H 2.886535 2.886796 3.305470 2.094669 1.090677 10 H 2.171490 3.480024 4.521584 2.641168 2.140612 11 H 2.167092 2.772454 3.981697 3.222226 2.141290 12 H 1.096894 2.141937 2.651053 3.546413 2.787154 13 H 3.513522 2.119420 1.086952 5.676134 4.556155 14 H 2.791384 2.117877 1.088346 4.765639 3.894494 15 H 3.907854 4.939531 5.548504 1.089232 2.120255 16 H 4.493724 5.025622 5.318202 1.086996 2.118933 6 7 8 9 10 6 C 0.000000 7 H 2.159368 0.000000 8 H 2.897674 2.542156 0.000000 9 H 2.209793 3.895922 3.240427 0.000000 10 H 1.097173 2.425000 3.856513 3.095187 0.000000 11 H 1.101095 2.493845 2.676726 2.561101 1.762861 12 H 2.174538 1.765934 3.095842 3.199772 2.520501 13 H 4.500934 4.135516 2.436893 3.909991 5.479273 14 H 3.908581 3.551451 3.076411 3.564357 4.680268 15 H 2.786346 4.579698 5.498452 3.078501 2.452413 16 H 3.509734 5.430642 5.562770 2.438924 3.725669 11 12 13 14 15 11 H 0.000000 12 H 3.071823 0.000000 13 H 4.704047 3.734958 0.000000 14 H 4.526601 2.464778 1.849913 0.000000 15 H 3.538284 3.760194 6.463814 5.400885 0.000000 16 H 4.136903 4.364813 6.035156 5.162980 1.849814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8633405 1.9028992 1.6382870 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0484394287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611274459 A.U. after 10 cycles Convg = 0.7416D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463141. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.60D+01 4.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.88D+00 4.98D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.02D-02 2.68D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.86D-05 8.67D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-08 1.96D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.33D-15 7.63D-09. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 62.17 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 0.000030606 0.000070226 0.000009839 2 6 0.000073422 0.000011024 -0.000015504 3 6 0.000165320 -0.000129196 -0.000074602 4 6 0.000034893 -0.000359382 -0.000140791 5 6 -0.000327142 0.000316003 0.000237472 6 6 0.000005592 0.000088065 -0.000008580 7 1 -0.000003555 0.000016323 0.000004255 8 1 -0.000004489 0.000003177 0.000011768 9 1 -0.000181810 -0.000147935 0.000256974 10 1 0.000017197 0.000026658 -0.000031080 11 1 -0.000001456 0.000034117 0.000030394 12 1 0.000006224 0.000006543 -0.000006979 13 1 -0.000000009 -0.000028726 0.000006360 14 1 0.000024734 -0.000016394 -0.000022038 15 1 0.000182306 0.000151060 -0.000273159 16 1 -0.000021832 -0.000041564 0.000015670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359382 RMS 0.000124467 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: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30236 NET REACTION COORDINATE UP TO THIS POINT = 21.47774 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001487 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 1.125171 -1.218777 0.184898 2 6 0 1.428104 -0.003399 -0.403229 3 6 0 1.080324 1.221565 0.186014 4 6 0 -1.079955 1.221806 0.186152 5 6 0 -1.428047 -0.002902 -0.403421 6 6 0 -1.125593 -1.218524 0.184465 7 1 0 1.338062 -2.147916 -0.336862 8 1 0 1.613839 -0.001287 -1.478446 9 1 0 -1.613624 -0.000484 -1.478666 10 1 0 -1.105420 -1.298467 1.268148 11 1 0 -1.338623 -2.147437 -0.337644 12 1 0 1.104668 -1.298368 1.268603 13 1 0 1.317840 2.145944 -0.335166 14 1 0 1.121473 1.302223 1.269995 15 1 0 -1.121060 1.302121 1.270162 16 1 0 -1.317211 2.146419 -0.334728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383765 0.000000 3 C 2.440755 1.403103 0.000000 4 C 3.289229 2.852869 2.160278 0.000000 5 C 2.888494 2.856152 2.852837 1.403095 0.000000 6 C 2.250765 2.888475 3.289393 2.440758 1.383772 7 H 1.086671 2.147432 3.419537 4.180356 3.500982 8 H 2.118441 1.091143 2.133175 3.394609 3.226260 9 H 3.428219 3.226249 3.394396 2.133170 1.091144 10 H 2.480992 3.299917 3.507001 2.742835 2.139327 11 H 2.684351 3.500854 4.180394 3.419513 2.147406 12 H 1.086817 2.139294 2.742746 3.506502 3.299780 13 H 3.410123 2.153246 1.087437 2.622065 3.487420 14 H 2.744612 2.144377 1.087756 2.455090 3.317187 15 H 3.546587 3.317056 2.455190 1.087759 2.144343 16 H 4.190440 3.487573 2.621965 1.087435 2.153273 6 7 8 9 10 6 C 0.000000 7 H 2.684240 0.000000 8 H 3.428036 2.446893 0.000000 9 H 2.118442 3.824608 3.227464 0.000000 10 H 1.086815 3.044376 4.076865 3.080262 0.000000 11 H 1.086673 2.676685 3.824189 2.446827 1.831311 12 H 2.481088 1.831317 3.080252 4.076899 2.210089 13 H 4.190469 4.293908 2.450573 3.808967 4.506304 14 H 3.547091 3.812133 3.081476 4.090592 3.423835 15 H 2.744524 4.531287 4.090647 3.081470 2.600635 16 H 3.410150 5.048939 3.809434 2.450643 3.805431 11 12 13 14 15 11 H 0.000000 12 H 3.044769 0.000000 13 H 5.048755 3.805365 0.000000 14 H 4.531747 2.600646 1.823998 0.000000 15 H 3.812063 3.422924 3.039301 2.242533 0.000000 16 H 4.293911 4.505855 2.635051 3.038911 1.824003 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4420914 3.5689224 2.2810361 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1687425052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543578366 A.U. after 14 cycles Convg = 0.8152D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D+02 8.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D+01 7.85D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-01 7.83D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-04 2.83D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.69D-08 5.99D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.07D-11 1.74D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-14 3.97D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 69.51 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 0.005170659 0.000234477 0.000198045 2 6 -0.000063832 -0.000689566 -0.000244834 3 6 -0.005643723 0.000423686 0.000509349 4 6 0.005644432 0.000423448 0.000507357 5 6 0.000062663 -0.000692042 -0.000246676 6 6 -0.005171064 0.000237627 0.000196760 7 1 0.000249839 0.000002350 0.000003523 8 1 0.000073951 -0.000015559 0.000012527 9 1 -0.000073766 -0.000014998 0.000013257 10 1 0.000142947 0.000024842 -0.000282050 11 1 -0.000248540 0.000001322 0.000005309 12 1 -0.000143426 0.000022621 -0.000282486 13 1 -0.000187759 -0.000030058 0.000051915 14 1 0.000146872 0.000050302 -0.000245633 15 1 -0.000144801 0.000052695 -0.000246176 16 1 0.000185546 -0.000031148 0.000049812 ------------------------------------------------------------------- Cartesian Forces: Max 0.005644432 RMS 0.001580599 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30272 NET REACTION COORDINATE UP TO THIS POINT = 0.30272 # 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 1.146491 -1.217425 0.184388 2 6 0 1.427791 -0.006415 -0.403537 3 6 0 1.056460 1.223106 0.186887 4 6 0 -1.056091 1.223347 0.187004 5 6 0 -1.427737 -0.005924 -0.403732 6 6 0 -1.146909 -1.217160 0.183961 7 1 0 1.349820 -2.148411 -0.337452 8 1 0 1.616147 -0.001995 -1.478246 9 1 0 -1.615935 -0.001198 -1.478468 10 1 0 -1.097305 -1.296763 1.266381 11 1 0 -1.350370 -2.147948 -0.338182 12 1 0 1.096565 -1.296717 1.266817 13 1 0 1.307863 2.145001 -0.333421 14 1 0 1.128606 1.304117 1.269869 15 1 0 -1.128166 1.304069 1.270013 16 1 0 -1.307268 2.145453 -0.333037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375256 0.000000 3 C 2.442192 1.413580 0.000000 4 C 3.287665 2.833853 2.112551 0.000000 5 C 2.905214 2.855528 2.833827 1.413575 0.000000 6 C 2.293400 2.905191 3.287816 2.442197 1.375260 7 H 1.086460 2.144433 3.424634 4.175190 3.508485 8 H 2.112392 1.091099 2.141679 3.378665 3.227976 9 H 3.446054 3.227967 3.378464 2.141666 1.091100 10 H 2.492313 3.290856 3.486223 2.741844 2.136523 11 H 2.715376 3.508363 4.175228 3.424624 2.144423 12 H 1.086477 2.136509 2.741781 3.485777 3.290742 13 H 3.405888 2.155897 1.088032 2.590090 3.480650 14 H 2.745317 2.146461 1.088402 2.439677 3.324461 15 H 3.565190 3.324313 2.439735 1.088402 2.146450 16 H 4.194950 3.480813 2.590030 1.088032 2.155906 6 7 8 9 10 6 C 0.000000 7 H 2.715282 0.000000 8 H 3.445872 2.445290 0.000000 9 H 2.112397 3.835120 3.232081 0.000000 10 H 1.086476 3.047294 4.070900 3.079231 0.000000 11 H 1.086461 2.700190 3.834721 2.445263 1.833898 12 H 2.492405 1.833903 3.079227 4.070948 2.193870 13 H 4.194963 4.293619 2.452602 3.803405 4.493321 14 H 3.565670 3.814757 3.081520 4.097525 3.423342 15 H 2.745261 4.543564 4.097558 3.081524 2.601018 16 H 3.405902 5.049496 3.803866 2.452631 3.801457 11 12 13 14 15 11 H 0.000000 12 H 3.047640 0.000000 13 H 5.049321 3.801425 0.000000 14 H 4.543997 2.601033 1.819274 0.000000 15 H 3.814720 3.422503 3.035194 2.256772 0.000000 16 H 4.293621 4.492937 2.615131 3.034903 1.819279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4418658 3.5705352 2.2815581 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1944522351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545012024 A.U. after 11 cycles Convg = 0.8537D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D+02 8.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D+01 7.53D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.50D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 2.54D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.48D-08 5.41D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.95D-11 1.65D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.94D-14 3.37D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 69.03 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 0.009698548 0.000453484 0.000109780 2 6 -0.000219189 -0.001240769 -0.000286984 3 6 -0.011341437 0.000752860 0.000684343 4 6 0.011341180 0.000751217 0.000678927 5 6 0.000218423 -0.001241567 -0.000288284 6 6 -0.009697858 0.000457380 0.000110073 7 1 0.000505639 -0.000005280 -0.000019741 8 1 0.000103377 -0.000019499 0.000011540 9 1 -0.000103359 -0.000019817 0.000011407 10 1 0.000272746 0.000066827 -0.000304690 11 1 -0.000505921 -0.000005174 -0.000019137 12 1 -0.000272023 0.000066263 -0.000304870 13 1 -0.000403726 -0.000074477 0.000070384 14 1 0.000263854 0.000066424 -0.000261329 15 1 -0.000263804 0.000066993 -0.000261263 16 1 0.000403550 -0.000074865 0.000069845 ------------------------------------------------------------------- Cartesian Forces: Max 0.011341437 RMS 0.003071074 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 0.60533 # 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 1.166924 -1.216272 0.184038 2 6 0 1.427163 -0.009172 -0.403952 3 6 0 1.031851 1.224592 0.187804 4 6 0 -1.031482 1.224828 0.187913 5 6 0 -1.427111 -0.008682 -0.404150 6 6 0 -1.167341 -1.215999 0.183611 7 1 0 1.362805 -2.148686 -0.337879 8 1 0 1.618781 -0.002395 -1.478024 9 1 0 -1.618566 -0.001605 -1.478249 10 1 0 -1.089916 -1.295322 1.264163 11 1 0 -1.363364 -2.148221 -0.338598 12 1 0 1.089192 -1.295285 1.264592 13 1 0 1.297290 2.143732 -0.331853 14 1 0 1.135120 1.306015 1.268999 15 1 0 -1.134676 1.305976 1.269137 16 1 0 -1.296703 2.144180 -0.331481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367680 0.000000 3 C 2.444601 1.424297 0.000000 4 C 3.285114 2.813894 2.063333 0.000000 5 C 2.921174 2.854274 2.813870 1.424292 0.000000 6 C 2.334265 2.921150 3.285262 2.444609 1.367684 7 H 1.086353 2.141501 3.429996 4.170092 3.516766 8 H 2.107160 1.091051 2.150573 3.362338 3.229659 9 H 3.463751 3.229650 3.362142 2.150558 1.091051 10 H 2.503247 3.282146 3.465603 2.740964 2.133639 11 H 2.746641 3.516652 4.170134 3.429988 2.141492 12 H 1.086224 2.133624 2.740901 3.465179 3.282047 13 H 3.401877 2.158023 1.088724 2.556897 3.472819 14 H 2.745921 2.147969 1.089163 2.422706 3.330598 15 H 3.582811 3.330445 2.422755 1.089164 2.147960 16 H 4.198554 3.472985 2.556845 1.088724 2.158031 6 7 8 9 10 6 C 0.000000 7 H 2.746543 0.000000 8 H 3.463573 2.443771 0.000000 9 H 2.107163 3.846944 3.237347 0.000000 10 H 1.086223 3.051329 4.065500 3.077986 0.000000 11 H 1.086354 2.726170 3.846563 2.443746 1.836043 12 H 2.503347 1.836047 3.077981 4.065555 2.179108 13 H 4.198560 4.292922 2.454165 3.797224 4.480303 14 H 3.583287 3.816916 3.080909 4.103660 3.423121 15 H 2.745868 4.555722 4.103687 3.080916 2.601688 16 H 3.401890 5.049923 3.797681 2.454193 3.797238 11 12 13 14 15 11 H 0.000000 12 H 3.051680 0.000000 13 H 5.049751 3.797207 0.000000 14 H 4.556153 2.601708 1.814055 0.000000 15 H 3.816881 3.422304 3.029763 2.269796 0.000000 16 H 4.292924 4.479940 2.593993 3.029491 1.814061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4415115 3.5735054 2.2825512 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2432589809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547321459 A.U. after 12 cycles Convg = 0.3390D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D+02 7.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D+01 7.13D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-01 7.02D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-04 2.12D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.18D-08 4.80D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.83D-11 1.55D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.87D-14 2.53D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 68.29 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 0.013416015 0.000592797 0.000089960 2 6 -0.000530531 -0.001593815 -0.000409702 3 6 -0.016738202 0.000950969 0.000851615 4 6 0.016737976 0.000947655 0.000846496 5 6 0.000529930 -0.001594529 -0.000411531 6 6 -0.013415452 0.000597849 0.000089018 7 1 0.000796760 -0.000007527 -0.000012398 8 1 0.000182171 -0.000009805 0.000021562 9 1 -0.000182053 -0.000010145 0.000021355 10 1 0.000359515 0.000075468 -0.000332491 11 1 -0.000797273 -0.000007385 -0.000011947 12 1 -0.000358649 0.000074995 -0.000332590 13 1 -0.000624751 -0.000107851 0.000098264 14 1 0.000307140 0.000099489 -0.000302543 15 1 -0.000306921 0.000099946 -0.000302814 16 1 0.000624325 -0.000108109 0.000097745 ------------------------------------------------------------------- Cartesian Forces: Max 0.016738202 RMS 0.004409472 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 0.90797 # 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 1.186575 -1.215303 0.183846 2 6 0 1.426225 -0.011576 -0.404473 3 6 0 1.006643 1.225910 0.188725 4 6 0 -1.006276 1.226141 0.188827 5 6 0 -1.426174 -0.011086 -0.404674 6 6 0 -1.186991 -1.215022 0.183416 7 1 0 1.377435 -2.148775 -0.337977 8 1 0 1.622209 -0.002377 -1.477678 9 1 0 -1.621992 -0.001592 -1.477907 10 1 0 -1.083404 -1.294253 1.261602 11 1 0 -1.378002 -2.148307 -0.338690 12 1 0 1.082693 -1.294222 1.262026 13 1 0 1.285913 2.142215 -0.330320 14 1 0 1.140327 1.307916 1.267380 15 1 0 -1.139879 1.307883 1.267513 16 1 0 -1.285333 2.142659 -0.329956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361070 0.000000 3 C 2.447840 1.435027 0.000000 4 C 3.281656 2.793029 2.012919 0.000000 5 C 2.936485 2.852399 2.793006 1.435022 0.000000 6 C 2.373566 2.936460 3.281800 2.447849 1.361073 7 H 1.086323 2.138791 3.435608 4.165292 3.526242 8 H 2.102767 1.090992 2.159747 3.345957 3.231726 9 H 3.481747 3.231716 3.345765 2.159730 1.090992 10 H 2.514079 3.274035 3.445371 2.740289 2.130841 11 H 2.778596 3.526137 4.165338 3.435601 2.138782 12 H 1.086045 2.130825 2.740223 3.444964 3.273949 13 H 3.398112 2.159630 1.089502 2.522466 3.463762 14 H 2.746419 2.148927 1.089997 2.403720 3.335035 15 H 3.599054 3.334876 2.403760 1.089998 2.148919 16 H 4.201217 3.463932 2.522422 1.089502 2.159638 6 7 8 9 10 6 C 0.000000 7 H 2.778494 0.000000 8 H 3.481573 2.442511 0.000000 9 H 2.102768 3.860880 3.244201 0.000000 10 H 1.086044 3.056892 4.061150 3.076679 0.000000 11 H 1.086324 2.755437 3.860515 2.442485 1.837697 12 H 2.514188 1.837701 3.076674 4.061213 2.166098 13 H 4.201217 4.291973 2.455361 3.790616 4.467348 14 H 3.599529 3.818653 3.079679 4.108749 3.422908 15 H 2.746368 4.567598 4.108769 3.079689 2.602756 16 H 3.398124 5.050426 3.791074 2.455390 3.792914 11 12 13 14 15 11 H 0.000000 12 H 3.057250 0.000000 13 H 5.050257 3.792884 0.000000 14 H 4.568033 2.602782 1.808286 0.000000 15 H 3.818617 3.422106 3.022193 2.280206 0.000000 16 H 4.291975 4.467002 2.571246 3.021937 1.808291 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4413051 3.5774778 2.2839236 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3163102529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550395768 A.U. after 12 cycles Convg = 0.3255D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D+02 6.94D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.26D+01 6.98D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 6.46D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-04 1.89D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.86D-08 4.51D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.71D-11 1.42D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-14 2.38D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.34 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 0.016267184 0.000639947 0.000138331 2 6 -0.000945853 -0.001715537 -0.000548378 3 6 -0.021463450 0.001009869 0.000966674 4 6 0.021463160 0.001005083 0.000961584 5 6 0.000945534 -0.001716257 -0.000550596 6 6 -0.016266834 0.000645826 0.000136371 7 1 0.001124212 0.000000450 0.000007738 8 1 0.000279054 0.000020898 0.000037225 9 1 -0.000278871 0.000020574 0.000036965 10 1 0.000392430 0.000063181 -0.000361527 11 1 -0.001124823 0.000000714 0.000008092 12 1 -0.000391495 0.000062721 -0.000361579 13 1 -0.000851617 -0.000145274 0.000116734 14 1 0.000283968 0.000126525 -0.000351872 15 1 -0.000283700 0.000126871 -0.000352078 16 1 0.000851101 -0.000145592 0.000116318 ------------------------------------------------------------------- Cartesian Forces: Max 0.021463450 RMS 0.005531798 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30265 NET REACTION COORDINATE UP TO THIS POINT = 1.21062 # 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 1.205563 -1.214502 0.183805 2 6 0 1.424953 -0.013577 -0.405068 3 6 0 0.981012 1.226993 0.189614 4 6 0 -0.980644 1.227218 0.189711 5 6 0 -1.424902 -0.013088 -0.405271 6 6 0 -1.205979 -1.214214 0.183372 7 1 0 1.394052 -2.148647 -0.337733 8 1 0 1.626395 -0.001837 -1.477171 9 1 0 -1.626175 -0.001056 -1.477403 10 1 0 -1.077921 -1.293644 1.258790 11 1 0 -1.394628 -2.148174 -0.338441 12 1 0 1.077222 -1.293618 1.259212 13 1 0 1.273551 2.140447 -0.328892 14 1 0 1.144019 1.309797 1.265067 15 1 0 -1.143567 1.309767 1.265197 16 1 0 -1.272978 2.140886 -0.328533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355405 0.000000 3 C 2.451806 1.445595 0.000000 4 C 3.277428 2.771324 1.961656 0.000000 5 C 2.951229 2.849855 2.771302 1.445590 0.000000 6 C 2.411542 2.951203 3.277569 2.451817 1.355408 7 H 1.086350 2.136355 3.441459 4.160991 3.537184 8 H 2.099165 1.090927 2.169035 3.329523 3.234116 9 H 3.500114 3.234106 3.329335 2.169017 1.090927 10 H 2.525105 3.266707 3.425777 2.739916 2.128219 11 H 2.811668 3.537087 4.161041 3.441453 2.136346 12 H 1.085925 2.128203 2.739850 3.425385 3.266633 13 H 3.394578 2.160681 1.090333 2.486832 3.453288 14 H 2.746816 2.149324 1.090883 2.382731 3.337576 15 H 3.613828 3.337412 2.382764 1.090884 2.149316 16 H 4.202890 3.453463 2.486795 1.090332 2.160689 6 7 8 9 10 6 C 0.000000 7 H 2.811561 0.000000 8 H 3.499943 2.441535 0.000000 9 H 2.099165 3.877211 3.252569 0.000000 10 H 1.085924 3.064403 4.058025 3.075405 0.000000 11 H 1.086351 2.788680 3.876860 2.441509 1.838933 12 H 2.525222 1.838937 3.075399 4.058095 2.155144 13 H 4.202884 4.290795 2.456099 3.783321 4.454563 14 H 3.614303 3.819989 3.077814 4.112597 3.422712 15 H 2.746765 4.579249 4.112611 3.077827 2.604246 16 H 3.394589 5.051062 3.783780 2.456128 3.788619 11 12 13 14 15 11 H 0.000000 12 H 3.064769 0.000000 13 H 5.050895 3.788591 0.000000 14 H 4.579687 2.604278 1.802072 0.000000 15 H 3.819953 3.421922 3.012243 2.287587 0.000000 16 H 4.290797 4.454234 2.546529 3.012001 1.802077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4414563 3.5821019 2.2855823 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4145998716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554091946 A.U. after 12 cycles Convg = 0.3814D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.68D+01 6.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D+01 6.85D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-01 5.90D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-04 1.77D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.55D-08 4.49D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.58D-11 1.28D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-14 2.08D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 66.26 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 0.018293042 0.000623049 0.000232171 2 6 -0.001441023 -0.001614698 -0.000667767 3 6 -0.025170888 0.000909605 0.001014334 4 6 0.025170524 0.000903511 0.001009487 5 6 0.001441056 -0.001615504 -0.000670320 6 6 -0.018292923 0.000629465 0.000229460 7 1 0.001475182 0.000019677 0.000037537 8 1 0.000380169 0.000071318 0.000058597 9 1 -0.000379946 0.000071017 0.000058293 10 1 0.000372943 0.000030937 -0.000385027 11 1 -0.001475844 0.000020058 0.000037800 12 1 -0.000371997 0.000030465 -0.000385021 13 1 -0.001072476 -0.000183661 0.000121953 14 1 0.000199228 0.000144294 -0.000406494 15 1 -0.000198944 0.000144501 -0.000406645 16 1 0.001071897 -0.000184036 0.000121641 ------------------------------------------------------------------- Cartesian Forces: Max 0.025170888 RMS 0.006389006 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 1.51328 # 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 1.224066 -1.213838 0.183905 2 6 0 1.423320 -0.015156 -0.405707 3 6 0 0.955169 1.227788 0.190442 4 6 0 -0.954802 1.228007 0.190534 5 6 0 -1.423268 -0.014668 -0.405913 6 6 0 -1.224482 -1.213544 0.183469 7 1 0 1.412987 -2.148245 -0.337141 8 1 0 1.631285 -0.000686 -1.476463 9 1 0 -1.631062 0.000092 -1.476699 10 1 0 -1.073551 -1.293561 1.255801 11 1 0 -1.413571 -2.147768 -0.337847 12 1 0 1.072863 -1.293541 1.256222 13 1 0 1.260133 2.138425 -0.327638 14 1 0 1.146088 1.311618 1.262137 15 1 0 -1.145632 1.311589 1.262265 16 1 0 -1.259567 2.138861 -0.327281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350624 0.000000 3 C 2.456397 1.455840 0.000000 4 C 3.272631 2.748894 1.909971 0.000000 5 C 2.965514 2.846588 2.748872 1.455834 0.000000 6 C 2.448548 2.965488 3.272771 2.456410 1.350627 7 H 1.086415 2.134217 3.447542 4.157397 3.549821 8 H 2.096280 1.090861 2.178269 3.313067 3.236753 9 H 3.518947 3.236743 3.312882 2.178249 1.090861 10 H 2.536604 3.260260 3.407037 2.739927 2.125833 11 H 2.846327 3.549731 4.157451 3.447537 2.134208 12 H 1.085853 2.125816 2.739861 3.406658 3.260197 13 H 3.391260 2.161165 1.091178 2.450163 3.441305 14 H 2.747106 2.149160 1.091791 2.359886 3.338116 15 H 3.627135 3.337948 2.359913 1.091792 2.149152 16 H 4.203609 3.441485 2.450131 1.091178 2.161172 6 7 8 9 10 6 C 0.000000 7 H 2.846216 0.000000 8 H 3.518779 2.440844 0.000000 9 H 2.096278 3.896175 3.262347 0.000000 10 H 1.085853 3.074219 4.056221 3.074234 0.000000 11 H 1.086416 2.826558 3.895838 2.440817 1.839836 12 H 2.536729 1.839840 3.074227 4.056298 2.146415 13 H 4.203598 4.289406 2.456288 3.775158 4.442059 14 H 3.627612 3.820940 3.075303 4.115080 3.422542 15 H 2.747055 4.590761 4.115090 3.075320 2.606155 16 H 3.391271 5.051923 3.775620 2.456319 3.784478 11 12 13 14 15 11 H 0.000000 12 H 3.074592 0.000000 13 H 5.051757 3.784451 0.000000 14 H 4.591204 2.606194 1.795550 0.000000 15 H 3.820903 3.421762 2.999859 2.291720 0.000000 16 H 4.289407 4.441744 2.519700 2.999626 1.795555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4421881 3.5868892 2.2873830 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5381296652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558241469 A.U. after 12 cycles Convg = 0.4365D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.29D+01 5.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D+01 6.76D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-01 5.41D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.82D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.29D-08 4.33D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.45D-11 1.11D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.72D-14 1.87D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 65.11 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 0.019581949 0.000576164 0.000348820 2 6 -0.001978521 -0.001339254 -0.000746534 3 6 -0.027551877 0.000661732 0.000988101 4 6 0.027551523 0.000654631 0.000983690 5 6 0.001978873 -0.001340221 -0.000749394 6 6 -0.019582072 0.000582847 0.000345522 7 1 0.001831591 0.000051260 0.000073376 8 1 0.000473781 0.000137424 0.000085227 9 1 -0.000473538 0.000137151 0.000084886 10 1 0.000310416 -0.000017289 -0.000400750 11 1 -0.001832264 0.000051748 0.000073548 12 1 -0.000309526 -0.000017768 -0.000400685 13 1 -0.001265167 -0.000219507 0.000113201 14 1 0.000070735 0.000150486 -0.000455961 15 1 -0.000070463 0.000150524 -0.000456052 16 1 0.001264561 -0.000219929 0.000113005 ------------------------------------------------------------------- Cartesian Forces: Max 0.027551877 RMS 0.006941573 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 1.81594 # 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 1.242330 -1.213273 0.184136 2 6 0 1.421296 -0.016314 -0.406367 3 6 0 0.929377 1.228254 0.191184 4 6 0 -0.929011 1.228466 0.191272 5 6 0 -1.421244 -0.015827 -0.406576 6 6 0 -1.242746 -1.212973 0.183697 7 1 0 1.434623 -2.147489 -0.336201 8 1 0 1.636839 0.001161 -1.475515 9 1 0 -1.636613 0.001936 -1.475754 10 1 0 -1.070338 -1.294063 1.252674 11 1 0 -1.435214 -2.147006 -0.336906 12 1 0 1.069659 -1.294048 1.253094 13 1 0 1.245702 2.136152 -0.326619 14 1 0 1.146520 1.313332 1.258689 15 1 0 -1.146061 1.313302 1.258816 16 1 0 -1.245143 2.136583 -0.326264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346638 0.000000 3 C 2.461512 1.465606 0.000000 4 C 3.267546 2.725911 1.858388 0.000000 5 C 2.979504 2.842541 2.725890 1.465600 0.000000 6 C 2.485077 2.979478 3.267685 2.461526 1.346641 7 H 1.086502 2.132371 3.453845 4.154764 3.564396 8 H 2.094022 1.090798 2.187268 3.296671 3.239566 9 H 3.538401 3.239557 3.296490 2.187248 1.090799 10 H 2.548869 3.254735 3.389352 2.740383 2.123707 11 H 2.883155 3.564313 4.154822 3.453842 2.132363 12 H 1.085823 2.123691 2.740317 3.388985 3.254682 13 H 3.388146 2.161089 1.091998 2.412774 3.427829 14 H 2.747285 2.148459 1.092683 2.335467 3.336643 15 H 3.639083 3.336471 2.335490 1.092684 2.148451 16 H 4.203518 3.428014 2.412748 1.091999 2.161095 6 7 8 9 10 6 C 0.000000 7 H 2.883041 0.000000 8 H 3.538236 2.440415 0.000000 9 H 2.094019 3.918048 3.273452 0.000000 10 H 1.085823 3.086696 4.055789 3.073207 0.000000 11 H 1.086503 2.869838 3.917724 2.440387 1.840491 12 H 2.549000 1.840495 3.073201 4.055872 2.139997 13 H 4.203503 4.287816 2.455837 3.766050 4.429964 14 H 3.639563 3.821513 3.072145 4.116160 3.422427 15 H 2.747234 4.602291 4.116164 3.072165 2.608472 16 H 3.388155 5.053169 3.766513 2.455869 3.780600 11 12 13 14 15 11 H 0.000000 12 H 3.087075 0.000000 13 H 5.053005 3.780576 0.000000 14 H 4.602739 2.608518 1.788875 0.000000 15 H 3.821474 3.421654 2.985166 2.292581 0.000000 16 H 4.287817 4.429662 2.490845 2.984941 1.788879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4437254 3.5911541 2.2891042 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6848084892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562654330 A.U. after 12 cycles Convg = 0.4516D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.92D+01 5.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D+01 6.71D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.76D-02 5.13D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.49D-05 1.57D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.10D-08 3.99D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.32D-11 9.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.65D-14 1.67D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 63.95 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 0.020238306 0.000529579 0.000467792 2 6 -0.002502738 -0.000956962 -0.000777925 3 6 -0.028335609 0.000300847 0.000894560 4 6 0.028335397 0.000293176 0.000890765 5 6 0.002503287 -0.000958113 -0.000781081 6 6 -0.020238655 0.000536341 0.000463993 7 1 0.002172027 0.000096210 0.000111538 8 1 0.000550381 0.000213025 0.000115534 9 1 -0.000550135 0.000212788 0.000115161 10 1 0.000215318 -0.000076651 -0.000408018 11 1 -0.002172681 0.000096794 0.000111616 12 1 -0.000214555 -0.000077112 -0.000407897 13 1 -0.001401328 -0.000248991 0.000091762 14 1 -0.000076970 0.000144333 -0.000489736 15 1 0.000077221 0.000144171 -0.000489763 16 1 0.001400734 -0.000249436 0.000091700 ------------------------------------------------------------------- Cartesian Forces: Max 0.028335609 RMS 0.007156854 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 2.11860 # 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 1.260696 -1.212761 0.184490 2 6 0 1.418861 -0.017071 -0.407033 3 6 0 0.903981 1.228354 0.191824 4 6 0 -0.903615 1.228559 0.191910 5 6 0 -1.418808 -0.016585 -0.407245 6 6 0 -1.261112 -1.212455 0.184047 7 1 0 1.459476 -2.146255 -0.334908 8 1 0 1.643041 0.003798 -1.474283 9 1 0 -1.642812 0.004571 -1.474526 10 1 0 -1.068349 -1.295222 1.249419 11 1 0 -1.460074 -2.145765 -0.335613 12 1 0 1.067677 -1.295211 1.249840 13 1 0 1.230426 2.133627 -0.325894 14 1 0 1.145385 1.314891 1.254845 15 1 0 -1.144923 1.314858 1.254972 16 1 0 -1.229873 2.134054 -0.325539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343351 0.000000 3 C 2.467051 1.474725 0.000000 4 C 3.262566 2.702632 1.807596 0.000000 5 C 2.993447 2.837669 2.702612 1.474719 0.000000 6 C 2.521808 2.993422 3.262704 2.467066 1.343354 7 H 1.086600 2.130792 3.460348 4.153445 3.581235 8 H 2.092303 1.090740 2.195827 3.280501 3.242515 9 H 3.558734 3.242507 3.280324 2.195807 1.090740 10 H 2.562288 3.250187 3.372984 2.741337 2.121855 11 H 2.922942 3.581160 4.153508 3.460345 2.130784 12 H 1.085829 2.121839 2.741272 3.372628 3.250142 13 H 3.385221 2.160462 1.092757 2.375163 3.412986 14 H 2.747359 2.147266 1.093516 2.309910 3.333235 15 H 3.649902 3.333059 2.309929 1.093516 2.147258 16 H 4.202884 3.413176 2.375140 1.092758 2.160468 6 7 8 9 10 6 C 0.000000 7 H 2.922824 0.000000 8 H 3.558572 2.440205 0.000000 9 H 2.092299 3.943219 3.285853 0.000000 10 H 1.085829 3.102297 4.056801 3.072352 0.000000 11 H 1.086600 2.919550 3.942906 2.440177 1.840977 12 H 2.562425 1.840981 3.072346 4.056890 2.136026 13 H 4.202864 4.286017 2.454632 3.756027 4.418482 14 H 3.650385 3.821714 3.068349 4.115878 3.422474 15 H 2.747305 4.614099 4.115877 3.068372 2.611208 16 H 3.385229 5.055070 3.756492 2.454667 3.777104 11 12 13 14 15 11 H 0.000000 12 H 3.102681 0.000000 13 H 5.054907 3.777083 0.000000 14 H 4.614554 2.611263 1.782217 0.000000 15 H 3.821674 3.421707 2.968468 2.290307 0.000000 16 H 4.286018 4.418191 2.460299 2.968247 1.782221 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4462942 3.5939073 2.2904059 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8488285183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.567122719 A.U. after 12 cycles Convg = 0.4395D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.60D+01 5.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D+01 6.71D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.52D-02 5.59D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.18D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.96D-08 3.63D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.21D-11 9.42D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-14 1.68D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 62.84 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 0.020358694 0.000505382 0.000572512 2 6 -0.002935747 -0.000542090 -0.000766789 3 6 -0.027303132 -0.000123273 0.000748012 4 6 0.027303132 -0.000131006 0.000744989 5 6 0.002936353 -0.000543373 -0.000770226 6 6 -0.020359200 0.000512150 0.000568259 7 1 0.002472392 0.000155363 0.000148286 8 1 0.000602116 0.000290055 0.000146575 9 1 -0.000601874 0.000289862 0.000146175 10 1 0.000094588 -0.000142582 -0.000406240 11 1 -0.002473000 0.000156040 0.000148264 12 1 -0.000094002 -0.000143017 -0.000406060 13 1 -0.001450863 -0.000268156 0.000060282 14 1 -0.000214966 0.000126804 -0.000497229 15 1 0.000215201 0.000126423 -0.000497189 16 1 0.001450308 -0.000268583 0.000060379 ------------------------------------------------------------------- Cartesian Forces: Max 0.027303132 RMS 0.007011666 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= -0.0008128903 Current lowest Hessian eigenvalue = 0.0003868409 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30265 NET REACTION COORDINATE UP TO THIS POINT = 2.42125 # 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 1.279629 -1.212249 0.184966 2 6 0 1.416011 -0.017458 -0.407704 3 6 0 0.879475 1.228055 0.192351 4 6 0 -0.879108 1.228252 0.192434 5 6 0 -1.415958 -0.016973 -0.407919 6 6 0 -1.280046 -1.211937 0.184520 7 1 0 1.488290 -2.144358 -0.333254 8 1 0 1.649905 0.007334 -1.472727 9 1 0 -1.649674 0.008105 -1.472975 10 1 0 -1.067770 -1.297152 1.246023 11 1 0 -1.488894 -2.143860 -0.333960 12 1 0 1.067104 -1.297145 1.246446 13 1 0 1.214632 2.130851 -0.325523 14 1 0 1.142854 1.316247 1.250756 15 1 0 -1.142389 1.316208 1.250883 16 1 0 -1.214085 2.131273 -0.325166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340666 0.000000 3 C 2.472905 1.482983 0.000000 4 C 3.258259 2.679464 1.758582 0.000000 5 C 3.007721 2.831969 2.679445 1.482976 0.000000 6 C 2.559676 3.007696 3.258397 2.472921 1.340669 7 H 1.086700 2.129429 3.466999 4.153964 3.600832 8 H 2.091036 1.090686 2.203680 3.264859 3.245600 9 H 3.580342 3.245594 3.264687 2.203660 1.090686 10 H 2.577466 3.246782 3.358370 2.742865 2.120286 11 H 2.966800 3.600763 4.154032 3.466997 2.129422 12 H 1.085870 2.120270 2.742800 3.358022 3.246745 13 H 3.382476 2.159291 1.093419 2.338099 3.397049 14 H 2.747346 2.145663 1.094243 2.283882 3.328092 15 H 3.659979 3.327910 2.283899 1.094243 2.145655 16 H 4.202141 3.397243 2.338080 1.093419 2.159297 6 7 8 9 10 6 C 0.000000 7 H 2.966679 0.000000 8 H 3.580182 2.440142 0.000000 9 H 2.091032 3.972263 3.299579 0.000000 10 H 1.085869 3.121748 4.059438 3.071686 0.000000 11 H 1.086701 2.977184 3.971962 2.440114 1.841359 12 H 2.577608 1.841363 3.071680 4.059533 2.134873 13 H 4.202117 4.283965 2.452522 3.745256 4.407983 14 H 3.660467 3.821544 3.063937 4.114384 3.422971 15 H 2.747289 4.626605 4.114378 3.063964 2.614430 16 H 3.382482 5.058054 3.745724 2.452559 3.774141 11 12 13 14 15 11 H 0.000000 12 H 3.122136 0.000000 13 H 5.057892 3.774123 0.000000 14 H 4.627068 2.614493 1.775778 0.000000 15 H 3.821500 3.422206 2.950296 2.285243 0.000000 16 H 4.283966 4.407702 2.428717 2.950078 1.775782 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4501302 3.5936668 2.2907580 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0178680351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571429436 A.U. after 11 cycles Convg = 0.6453D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D+01 5.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D+01 7.07D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.28D-02 5.96D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.87D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.84D-08 3.51D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.12D-11 9.64D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 1.71D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.81 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 0.020018574 0.000515729 0.000650081 2 6 -0.003175254 -0.000169174 -0.000726038 3 6 -0.024344456 -0.000549048 0.000568590 4 6 0.024344621 -0.000556345 0.000566485 5 6 0.003175837 -0.000170455 -0.000729725 6 6 -0.020019149 0.000522505 0.000645402 7 1 0.002704763 0.000229032 0.000179938 8 1 0.000622272 0.000358054 0.000173796 9 1 -0.000622039 0.000357918 0.000173378 10 1 -0.000049386 -0.000209992 -0.000394330 11 1 -0.002705303 0.000229797 0.000179824 12 1 0.000049790 -0.000210423 -0.000394085 13 1 -0.001387193 -0.000273107 0.000022654 14 1 -0.000311573 0.000099790 -0.000469509 15 1 0.000311802 0.000099188 -0.000469397 16 1 0.001386695 -0.000273469 0.000022936 ------------------------------------------------------------------- Cartesian Forces: Max 0.024344621 RMS 0.006505916 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 2.72386 # 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 1.299759 -1.211673 0.185573 2 6 0 1.412802 -0.017519 -0.408392 3 6 0 0.856634 1.227324 0.192757 4 6 0 -0.856267 1.227514 0.192838 5 6 0 -1.412748 -0.017036 -0.408611 6 6 0 -1.300177 -1.211353 0.185122 7 1 0 1.522097 -2.141516 -0.331233 8 1 0 1.657465 0.011882 -1.470823 9 1 0 -1.657231 0.012651 -1.471076 10 1 0 -1.069028 -1.300028 1.242472 11 1 0 -1.522707 -2.141009 -0.331941 12 1 0 1.068366 -1.300027 1.242898 13 1 0 1.198909 2.127831 -0.325573 14 1 0 1.139277 1.317336 1.246626 15 1 0 -1.138809 1.317288 1.246754 16 1 0 -1.198368 2.128250 -0.325211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338498 0.000000 3 C 2.478934 1.490079 0.000000 4 C 3.255477 2.657115 1.712901 0.000000 5 C 3.022897 2.825550 2.657098 1.490073 0.000000 6 C 2.599935 3.022871 3.255616 2.478949 1.338501 7 H 1.086799 2.128206 3.473685 4.157118 3.623909 8 H 2.090140 1.090634 2.210459 3.250289 3.248898 9 H 3.603782 3.248893 3.250121 2.210440 1.090635 10 H 2.595379 3.244944 3.346279 2.745081 2.119030 11 H 3.016256 3.623847 4.157191 3.473684 2.128199 12 H 1.085948 2.119014 2.745018 3.345938 3.244915 13 H 3.379900 2.157577 1.093952 2.302839 3.380548 14 H 2.747266 2.143767 1.094819 2.258480 3.321625 15 H 3.669927 3.321436 2.258495 1.094819 2.143758 16 H 4.201978 3.380747 2.302823 1.093953 2.157583 6 7 8 9 10 6 C 0.000000 7 H 3.016132 0.000000 8 H 3.603623 2.440104 0.000000 9 H 2.090135 4.005971 3.314696 0.000000 10 H 1.085948 3.146201 4.064091 3.071230 0.000000 11 H 1.086800 3.044805 4.005681 2.440077 1.841698 12 H 2.595524 1.841702 3.071224 4.064192 2.137394 13 H 4.201951 4.281566 2.449309 3.734127 4.399150 14 H 3.670421 3.820974 3.058963 4.112002 3.424504 15 H 2.747204 4.640452 4.111990 3.058993 2.618250 16 H 3.379904 5.062793 3.734598 2.449351 3.771930 11 12 13 14 15 11 H 0.000000 12 H 3.146590 0.000000 13 H 5.062631 3.771916 0.000000 14 H 4.640925 2.618326 1.769821 0.000000 15 H 3.820926 3.423737 2.931573 2.278087 0.000000 16 H 4.281566 4.398878 2.397277 2.931355 1.769825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4554803 3.5881653 2.2893248 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1681545101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575369669 A.U. after 11 cycles Convg = 0.3006D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.12D+01 5.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D+01 7.15D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.04D-02 6.21D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.57D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.71D-08 3.51D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.04D-11 9.70D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-14 1.57D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.90 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 0.019268303 0.000560946 0.000688911 2 6 -0.003098277 0.000090819 -0.000673950 3 6 -0.019605667 -0.000903401 0.000383714 4 6 0.019605880 -0.000909843 0.000382667 5 6 0.003098841 0.000089728 -0.000677845 6 6 -0.019268881 0.000567720 0.000683856 7 1 0.002835505 0.000315695 0.000203201 8 1 0.000605556 0.000403558 0.000190726 9 1 -0.000605338 0.000403497 0.000190301 10 1 -0.000216519 -0.000271426 -0.000369970 11 1 -0.002835960 0.000316534 0.000203013 12 1 0.000216770 -0.000271891 -0.000369657 13 1 -0.001196416 -0.000260617 -0.000015061 14 1 -0.000338052 0.000065179 -0.000402761 15 1 0.000338287 0.000064373 -0.000402570 16 1 0.001195968 -0.000260872 -0.000014575 ------------------------------------------------------------------- Cartesian Forces: Max 0.019605880 RMS 0.005694570 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30249 NET REACTION COORDINATE UP TO THIS POINT = 3.02636 # 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 1.321817 -1.210954 0.186326 2 6 0 1.409443 -0.017332 -0.409135 3 6 0 0.836691 1.226148 0.193045 4 6 0 -0.836324 1.226332 0.193126 5 6 0 -1.409389 -0.016850 -0.409358 6 6 0 -1.322235 -1.210627 0.185868 7 1 0 1.562018 -2.137351 -0.328873 8 1 0 1.665702 0.017475 -1.468611 9 1 0 -1.665465 0.018245 -1.468870 10 1 0 -1.072943 -1.304056 1.238804 11 1 0 -1.562634 -2.136832 -0.329584 12 1 0 1.072284 -1.304061 1.239234 13 1 0 1.184303 2.124614 -0.326085 14 1 0 1.135298 1.318038 1.242749 15 1 0 -1.134827 1.317978 1.242880 16 1 0 -1.183768 2.125031 -0.325715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336781 0.000000 3 C 2.484927 1.495630 0.000000 4 C 3.255455 2.636833 1.673016 0.000000 5 C 3.039771 2.818832 2.636818 1.495624 0.000000 6 C 2.644052 3.039744 3.255594 2.484941 1.336785 7 H 1.086893 2.127017 3.480176 4.164000 3.651337 8 H 2.089524 1.090583 2.215683 3.237722 3.252596 9 H 3.629664 3.252594 3.237558 2.215667 1.090584 10 H 2.617490 3.245551 3.338001 2.748144 2.118144 11 H 3.073023 3.651281 4.164078 3.480176 2.127010 12 H 1.086071 2.118128 2.748086 3.337666 3.245530 13 H 3.377498 2.155347 1.094336 2.271437 3.364527 14 H 2.747111 2.141749 1.095211 2.235490 3.314637 15 H 3.680612 3.314441 2.235502 1.095211 2.141738 16 H 4.203444 3.364732 2.271422 1.094337 2.155355 6 7 8 9 10 6 C 0.000000 7 H 3.072897 0.000000 8 H 3.629505 2.439883 0.000000 9 H 2.089520 4.045101 3.331168 0.000000 10 H 1.086070 3.177265 4.071452 3.071004 0.000000 11 H 1.086894 3.124653 4.044821 2.439858 1.842051 12 H 2.617639 1.842055 3.070998 4.071559 2.145227 13 H 4.203411 4.278671 2.444820 3.723430 4.393156 14 H 3.681116 3.819921 3.053566 4.109333 3.428079 15 H 2.747042 4.656466 4.109313 3.053600 2.622767 16 H 3.377499 5.070232 3.723907 2.444868 3.770761 11 12 13 14 15 11 H 0.000000 12 H 3.177655 0.000000 13 H 5.070069 3.770754 0.000000 14 H 4.656952 2.622859 1.764711 0.000000 15 H 3.819866 3.427308 2.913877 2.270125 0.000000 16 H 4.278671 4.392893 2.368072 2.913655 1.764716 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4625342 3.5741193 2.2848574 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2576847122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.578796319 A.U. after 11 cycles Convg = 0.5451D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.95D+01 5.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D+01 6.91D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.78D-02 6.34D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.25D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.55D-08 3.54D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.95D-11 9.58D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-14 1.36D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.14 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 0.018142434 0.000627720 0.000677320 2 6 -0.002590158 0.000182839 -0.000629979 3 6 -0.013761884 -0.001110418 0.000227893 4 6 0.013762048 -0.001115736 0.000227998 5 6 0.002590731 0.000182124 -0.000634036 6 6 -0.018142991 0.000634383 0.000672010 7 1 0.002827033 0.000408431 0.000215561 8 1 0.000550433 0.000411474 0.000189061 9 1 -0.000550234 0.000411514 0.000188639 10 1 -0.000403152 -0.000315332 -0.000329215 11 1 -0.002827381 0.000409316 0.000215328 12 1 0.000403299 -0.000315868 -0.000328829 13 1 -0.000896092 -0.000229762 -0.000043152 14 1 -0.000283292 0.000025089 -0.000303209 15 1 0.000283535 0.000024114 -0.000302930 16 1 0.000895670 -0.000229887 -0.000042460 ------------------------------------------------------------------- Cartesian Forces: Max 0.018142991 RMS 0.004734414 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 3.32860 # 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 1.346265 -1.210018 0.187223 2 6 0 1.406464 -0.017031 -0.409985 3 6 0 0.821218 1.224589 0.193242 4 6 0 -0.820850 1.224766 0.193323 5 6 0 -1.406409 -0.016549 -0.410215 6 6 0 -1.346685 -1.209681 0.186758 7 1 0 1.608248 -2.131525 -0.326296 8 1 0 1.674365 0.023856 -1.466304 9 1 0 -1.674125 0.024628 -1.466570 10 1 0 -1.080720 -1.309292 1.235214 11 1 0 -1.608870 -2.130991 -0.327013 12 1 0 1.080063 -1.309306 1.235650 13 1 0 1.172360 2.121348 -0.326967 14 1 0 1.131874 1.318153 1.239510 15 1 0 -1.131398 1.318075 1.239646 16 1 0 -1.171832 2.121764 -0.326584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335477 0.000000 3 C 2.490587 1.499339 0.000000 4 C 3.259540 2.620491 1.642068 0.000000 5 C 3.059169 2.812874 2.620478 1.499334 0.000000 6 C 2.692950 3.059141 3.259680 2.490598 1.335480 7 H 1.086974 2.125748 3.486092 4.175549 3.683520 8 H 2.089078 1.090528 2.218944 3.228413 3.257012 9 H 3.658160 3.257014 3.228253 2.218931 1.090529 10 H 2.645449 3.250032 3.335210 2.752184 2.117709 11 H 3.137746 3.683470 4.175633 3.486091 2.125742 12 H 1.086242 2.117694 2.752134 3.334882 3.250021 13 H 3.375297 2.152757 1.094575 2.246652 3.350759 14 H 2.746801 2.139848 1.095417 2.217287 3.308460 15 H 3.692921 3.308253 2.217298 1.095417 2.139835 16 H 4.207799 3.350971 2.246639 1.094576 2.152767 6 7 8 9 10 6 C 0.000000 7 H 3.137618 0.000000 8 H 3.658001 2.439191 0.000000 9 H 2.089073 4.089399 3.348490 0.000000 10 H 1.086241 3.216354 4.082399 3.071010 0.000000 11 H 1.086975 3.217118 4.089130 2.439168 1.842467 12 H 2.645601 1.842471 3.071005 4.082514 2.160783 13 H 4.207761 4.275152 2.439174 3.714486 4.391591 14 H 3.693438 3.818240 3.048102 4.107275 3.434976 15 H 2.746720 4.675208 4.107247 3.048141 2.627859 16 H 3.375295 5.081270 3.714972 2.439231 3.770896 11 12 13 14 15 11 H 0.000000 12 H 3.216743 0.000000 13 H 5.081105 3.770899 0.000000 14 H 4.675710 2.627972 1.760855 0.000000 15 H 3.818174 3.434197 2.899452 2.263272 0.000000 16 H 4.275152 4.391337 2.344191 2.899224 1.760860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4712051 3.5479857 2.2759354 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2282024378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.581679095 A.U. after 11 cycles Convg = 0.5248D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.83D+01 5.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D+01 6.71D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.50D-02 6.32D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.36D-08 3.58D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.84D-11 9.29D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-14 1.54D-08. Inverted reduced A of dimension 263 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 0.016699146 0.000692955 0.000610545 2 6 -0.001648521 0.000108289 -0.000602731 3 6 -0.008190885 -0.001134406 0.000131724 4 6 0.008190935 -0.001138644 0.000132926 5 6 0.001649116 0.000108097 -0.000606890 6 6 -0.016699696 0.000699331 0.000605172 7 1 0.002656063 0.000487387 0.000214487 8 1 0.000465273 0.000373630 0.000161223 9 1 -0.000465092 0.000373778 0.000160826 10 1 -0.000590677 -0.000326771 -0.000268360 11 1 -0.002656280 0.000488255 0.000214235 12 1 0.000590774 -0.000327388 -0.000267916 13 1 -0.000559429 -0.000185257 -0.000050190 14 1 -0.000175567 -0.000016449 -0.000193050 15 1 0.000175830 -0.000017544 -0.000192690 16 1 0.000559008 -0.000185262 -0.000049314 ------------------------------------------------------------------- Cartesian Forces: Max 0.016699696 RMS 0.003872381 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30194 NET REACTION COORDINATE UP TO THIS POINT = 3.63053 # 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 1.372709 -1.208820 0.188221 2 6 0 1.404676 -0.016786 -0.410983 3 6 0 0.810997 1.222799 0.193398 4 6 0 -0.810629 1.222969 0.193482 5 6 0 -1.404620 -0.016304 -0.411219 6 6 0 -1.373129 -1.208473 0.187747 7 1 0 1.658624 -2.124102 -0.323755 8 1 0 1.682860 0.030332 -1.464323 9 1 0 -1.682616 0.031107 -1.464597 10 1 0 -1.093334 -1.315317 1.232101 11 1 0 -1.659250 -2.123553 -0.324477 12 1 0 1.092678 -1.315344 1.232546 13 1 0 1.164253 2.118288 -0.327860 14 1 0 1.129776 1.317467 1.237202 15 1 0 -1.129294 1.317367 1.237345 16 1 0 -1.163733 2.118704 -0.327459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334546 0.000000 3 C 2.495660 1.501433 0.000000 4 C 3.268118 2.609588 1.621626 0.000000 5 C 3.081392 2.809295 2.609577 1.501428 0.000000 6 C 2.745839 3.081363 3.268260 2.495667 1.334549 7 H 1.087018 2.124354 3.491084 4.191376 3.719399 8 H 2.088682 1.090473 2.220397 3.223072 3.262473 9 H 3.688393 3.262478 3.222915 2.220388 1.090474 10 H 2.680000 3.259749 3.338774 2.757091 2.117744 11 H 3.208173 3.719353 4.191465 3.491081 2.124349 12 H 1.086453 2.117730 2.757053 3.338453 3.259749 13 H 3.373343 2.150175 1.094715 2.230146 3.341038 14 H 2.746181 2.138298 1.095495 2.205324 3.304451 15 H 3.707062 3.304233 2.205334 1.095494 2.138282 16 H 4.215671 3.341259 2.230133 1.094716 2.150186 6 7 8 9 10 6 C 0.000000 7 H 3.208043 0.000000 8 H 3.688230 2.437841 0.000000 9 H 2.088679 4.136464 3.365476 0.000000 10 H 1.086452 3.263143 4.097405 3.071204 0.000000 11 H 1.087018 3.317874 4.136202 2.437822 1.842944 12 H 2.680156 1.842948 3.071198 4.097532 2.186013 13 H 4.215625 4.271099 2.433117 3.708524 4.395432 14 H 3.707596 3.815844 3.043166 4.106578 3.445838 15 H 2.746085 4.696087 4.106541 3.043209 2.632935 16 H 3.373336 5.095794 3.709023 2.433183 3.772225 11 12 13 14 15 11 H 0.000000 12 H 3.263531 0.000000 13 H 5.095624 3.772243 0.000000 14 H 4.696608 2.633077 1.758386 0.000000 15 H 3.815766 3.445047 2.889931 2.259070 0.000000 16 H 4.271099 4.395189 2.327986 2.889693 1.758391 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4809972 3.5087770 2.2620337 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0402720614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.584107041 A.U. after 11 cycles Convg = 0.4391D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.74D+01 5.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D+01 6.62D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.21D-02 6.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 3.58D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.73D-11 8.95D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.26D-14 1.55D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.18 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 0.015068824 0.000744489 0.000509300 2 6 -0.000516907 -0.000033073 -0.000578246 3 6 -0.004257699 -0.001047322 0.000094801 4 6 0.004257640 -0.001050792 0.000096879 5 6 0.000517488 -0.000032733 -0.000582383 6 6 -0.015069376 0.000750390 0.000504090 7 1 0.002352693 0.000520091 0.000196567 8 1 0.000370865 0.000303774 0.000110167 9 1 -0.000370695 0.000304010 0.000109804 10 1 -0.000742110 -0.000296767 -0.000192008 11 1 -0.002352776 0.000520875 0.000196314 12 1 0.000742200 -0.000297442 -0.000191534 13 1 -0.000292384 -0.000139033 -0.000033585 14 1 -0.000077478 -0.000053171 -0.000104006 15 1 0.000077765 -0.000054337 -0.000103585 16 1 0.000291950 -0.000138959 -0.000032574 ------------------------------------------------------------------- Cartesian Forces: Max 0.015069376 RMS 0.003257198 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30198 NET REACTION COORDINATE UP TO THIS POINT = 3.93251 # 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 1.400221 -1.207347 0.189252 2 6 0 1.404640 -0.016680 -0.412123 3 6 0 0.804997 1.220870 0.193561 4 6 0 -0.804630 1.221034 0.193650 5 6 0 -1.404583 -0.016197 -0.412367 6 6 0 -1.400642 -1.206989 0.188768 7 1 0 1.709665 -2.115642 -0.321473 8 1 0 1.690593 0.036224 -1.463063 9 1 0 -1.690346 0.037006 -1.463345 10 1 0 -1.110803 -1.321280 1.229841 11 1 0 -1.710292 -2.115076 -0.322202 12 1 0 1.110149 -1.321322 1.230295 13 1 0 1.159555 2.115608 -0.328313 14 1 0 1.128894 1.315898 1.235785 15 1 0 -1.128406 1.315770 1.235938 16 1 0 -1.159045 2.116027 -0.327886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333926 0.000000 3 C 2.500109 1.502649 0.000000 4 C 3.280003 2.603799 1.609627 0.000000 5 C 3.106076 2.809223 2.603791 1.502644 0.000000 6 C 2.800863 3.106045 3.280147 2.500110 1.333929 7 H 1.087012 2.122946 3.495138 4.209565 3.756923 8 H 2.088284 1.090433 2.220827 3.220965 3.269071 9 H 3.719018 3.269081 3.220809 2.220822 1.090434 10 H 2.720487 3.274978 3.347640 2.762390 2.118112 11 H 3.280374 3.756881 4.209659 3.495134 2.122942 12 H 1.086693 2.118102 2.762368 3.347326 3.274992 13 H 3.371620 2.147963 1.094815 2.220525 3.335635 14 H 2.745107 2.137148 1.095523 2.198536 3.302936 15 H 3.722314 3.302703 2.198545 1.095522 2.137128 16 H 4.226356 3.335868 2.220513 1.094816 2.147976 6 7 8 9 10 6 C 0.000000 7 H 3.280245 0.000000 8 H 3.718852 2.436004 0.000000 9 H 2.088284 4.183041 3.380940 0.000000 10 H 1.086692 3.315513 4.116112 3.071491 0.000000 11 H 1.087013 3.419957 4.182784 2.435993 1.843458 12 H 2.720648 1.843461 3.071486 4.116252 2.220953 13 H 4.226303 4.266866 2.427653 3.705513 4.403927 14 H 3.722869 3.812848 3.039219 4.107187 3.459912 15 H 2.744993 4.717495 4.107140 3.039267 2.637116 16 H 3.371607 5.112393 3.706029 2.427730 3.774112 11 12 13 14 15 11 H 0.000000 12 H 3.315899 0.000000 13 H 5.112216 3.774148 0.000000 14 H 4.718038 2.637292 1.756951 0.000000 15 H 3.812755 3.459106 2.884681 2.257300 0.000000 16 H 4.266865 4.403697 2.318601 2.884431 1.756956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4915449 3.4594711 2.2441926 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7118446851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.586194655 A.U. after 11 cycles Convg = 0.3495D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.68D+01 5.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.88D+00 6.50D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.93D-02 6.03D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.40D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.98D-08 3.53D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.63D-11 8.90D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-14 1.53D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 58.97 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 0.013405182 0.000795451 0.000412216 2 6 0.000451839 -0.000126884 -0.000541345 3 6 -0.002121869 -0.000977496 0.000085885 4 6 0.002121717 -0.000980552 0.000088578 5 6 -0.000451305 -0.000126132 -0.000545273 6 6 -0.013405708 0.000800762 0.000407313 7 1 0.001997778 0.000494701 0.000164314 8 1 0.000284647 0.000231028 0.000054026 9 1 -0.000284482 0.000231313 0.000053702 10 1 -0.000829952 -0.000234493 -0.000117339 11 1 -0.001997768 0.000495344 0.000164069 12 1 0.000830055 -0.000235177 -0.000116872 13 1 -0.000140676 -0.000102362 -0.000005583 14 1 -0.000026607 -0.000081024 -0.000049833 15 1 0.000026918 -0.000082225 -0.000049377 16 1 0.000140231 -0.000102254 -0.000004481 ------------------------------------------------------------------- Cartesian Forces: Max 0.013405708 RMS 0.002826160 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30231 NET REACTION COORDINATE UP TO THIS POINT = 4.23482 # 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 1.428166 -1.205560 0.190283 2 6 0 1.406363 -0.016673 -0.413382 3 6 0 0.801504 1.218728 0.193748 4 6 0 -0.801137 1.218886 0.193843 5 6 0 -1.406305 -0.016188 -0.413634 6 6 0 -1.428589 -1.205191 0.189788 7 1 0 1.759044 -2.106754 -0.319515 8 1 0 1.697261 0.041315 -1.462682 9 1 0 -1.697009 0.042105 -1.462972 10 1 0 -1.132463 -1.326378 1.228577 11 1 0 -1.759672 -2.106173 -0.320251 12 1 0 1.131811 -1.326437 1.229043 13 1 0 1.156884 2.113284 -0.328073 14 1 0 1.128581 1.313458 1.235023 15 1 0 -1.128084 1.313298 1.235188 16 1 0 -1.156385 2.113705 -0.327617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333544 0.000000 3 C 2.503975 1.503555 0.000000 4 C 3.293591 2.601612 1.602641 0.000000 5 C 3.132658 2.812668 2.601605 1.503550 0.000000 6 C 2.856755 3.132625 3.293738 2.503969 1.333546 7 H 1.086979 2.121705 3.498450 4.228232 3.794570 8 H 2.087918 1.090419 2.220910 3.220674 3.276572 9 H 3.749218 3.276586 3.220516 2.220909 1.090420 10 H 2.765768 3.294995 3.359860 2.767457 2.118595 11 H 3.351725 3.794530 4.228331 3.498442 2.121704 12 H 1.086950 2.118589 2.767454 3.359553 3.295022 13 H 3.370016 2.146214 1.094907 2.214992 3.333452 14 H 2.743481 2.136270 1.095540 2.194723 3.303282 15 H 3.737765 3.303033 2.194732 1.095539 2.136248 16 H 4.238590 3.333699 2.214979 1.094908 2.146230 6 7 8 9 10 6 C 0.000000 7 H 3.351598 0.000000 8 H 3.749049 2.434101 0.000000 9 H 2.087921 4.227221 3.394270 0.000000 10 H 1.086949 3.371407 4.137728 3.071789 0.000000 11 H 1.086979 3.518716 4.226965 2.434098 1.844001 12 H 2.765935 1.844003 3.071784 4.137883 2.264274 13 H 4.238528 4.262791 2.423303 3.704386 4.415375 14 H 3.738345 3.809451 3.036339 4.108463 3.475786 15 H 2.743347 4.738076 4.108407 3.036391 2.639688 16 H 3.369996 5.129529 3.704925 2.423392 3.775775 11 12 13 14 15 11 H 0.000000 12 H 3.371791 0.000000 13 H 5.129344 3.775833 0.000000 14 H 4.738645 2.639903 1.756073 0.000000 15 H 3.809341 3.474962 2.881811 2.256664 0.000000 16 H 4.262790 4.415157 2.313269 2.881546 1.756078 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5031033 3.4041272 2.2240110 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2937598734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.588013806 A.U. after 11 cycles Convg = 0.2811D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.63D+01 5.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.68D+00 6.36D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.70D-02 5.89D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.21D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.85D-08 3.44D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.54D-11 9.26D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-14 1.55D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 58.86 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 0.011809861 0.000856404 0.000337985 2 6 0.001085049 -0.000155709 -0.000499928 3 6 -0.001108723 -0.000970064 0.000084481 4 6 0.001108501 -0.000972935 0.000087621 5 6 -0.001084588 -0.000154710 -0.000503474 6 6 -0.011810306 0.000861046 0.000333428 7 1 0.001661076 0.000435623 0.000128688 8 1 0.000209838 0.000171877 0.000008476 9 1 -0.000209682 0.000172178 0.000008196 10 1 -0.000856445 -0.000160213 -0.000057943 11 1 -0.001661026 0.000436129 0.000128447 12 1 0.000856566 -0.000160844 -0.000057506 13 1 -0.000072984 -0.000078142 0.000020699 14 1 -0.000012113 -0.000100697 -0.000020756 15 1 0.000012441 -0.000101912 -0.000020279 16 1 0.000072535 -0.000078032 0.000021865 ------------------------------------------------------------------- Cartesian Forces: Max 0.011810306 RMS 0.002481479 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30252 NET REACTION COORDINATE UP TO THIS POINT = 4.53734 # 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 1.456249 -1.203402 0.191310 2 6 0 1.409510 -0.016701 -0.414760 3 6 0 0.799323 1.216245 0.193969 4 6 0 -0.798957 1.216396 0.194073 5 6 0 -1.409450 -0.016213 -0.415021 6 6 0 -1.456672 -1.203022 0.190804 7 1 0 1.805939 -2.097799 -0.317819 8 1 0 1.702696 0.045661 -1.463182 9 1 0 -1.702440 0.046460 -1.463480 10 1 0 -1.157515 -1.330106 1.228286 11 1 0 -1.806565 -2.097204 -0.318564 12 1 0 1.156867 -1.330182 1.228766 13 1 0 1.155135 2.111183 -0.327092 14 1 0 1.128341 1.310158 1.234724 15 1 0 -1.127833 1.309961 1.234903 16 1 0 -1.154651 2.111608 -0.326600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333329 0.000000 3 C 2.507239 1.504338 0.000000 4 C 3.307776 2.601640 1.598280 0.000000 5 C 3.160583 2.818960 2.601634 1.504334 0.000000 6 C 2.912921 3.160548 3.307927 2.507226 1.333331 7 H 1.086941 2.120737 3.501156 4.246340 3.831602 8 H 2.087639 1.090429 2.220924 3.221085 3.284497 9 H 3.778597 3.284514 3.220924 2.220927 1.090430 10 H 2.814807 3.318773 3.373860 2.771792 2.119020 11 H 3.421229 3.831564 4.246444 3.501145 2.120738 12 H 1.087206 2.119018 2.771810 3.373558 3.318815 13 H 3.368365 2.144826 1.094998 2.211501 3.333263 14 H 2.741207 2.135511 1.095555 2.192310 3.304739 15 H 3.752807 3.304471 2.192318 1.095554 2.135484 16 H 4.251390 3.333525 2.211488 1.094999 2.144845 6 7 8 9 10 6 C 0.000000 7 H 3.421104 0.000000 8 H 3.778424 2.432476 0.000000 9 H 2.087645 4.268385 3.405136 0.000000 10 H 1.087205 3.429556 4.161435 3.072049 0.000000 11 H 1.086942 3.612504 4.268130 2.432482 1.844573 12 H 2.814982 1.844574 3.072044 4.161607 2.314383 13 H 4.251318 4.259009 2.420104 3.704078 4.428320 14 H 3.753416 3.805745 3.034392 4.109812 3.492302 15 H 2.741051 4.757183 4.109746 3.034449 2.640242 16 H 3.368337 5.146287 3.704644 2.420208 3.776648 11 12 13 14 15 11 H 0.000000 12 H 3.429939 0.000000 13 H 5.146092 3.776730 0.000000 14 H 4.757782 2.640501 1.755456 0.000000 15 H 3.805615 3.491454 2.879884 2.256174 0.000000 16 H 4.259009 4.428114 2.309786 2.879601 1.755462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5161983 3.3457666 2.2027557 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8315363221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.589604076 A.U. after 10 cycles Convg = 0.5128D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.58D+01 5.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.49D+00 6.22D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.50D-02 5.78D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.07D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.74D-08 3.34D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.49D-11 9.42D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-14 1.54D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 58.82 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 0.010332947 0.000917657 0.000284482 2 6 0.001398811 -0.000155588 -0.000468717 3 6 -0.000630263 -0.000991320 0.000089696 4 6 0.000630005 -0.000994118 0.000093224 5 6 -0.001398475 -0.000154470 -0.000471753 6 6 -0.010333238 0.000921575 0.000280213 7 1 0.001374124 0.000370602 0.000098874 8 1 0.000144441 0.000126351 -0.000023459 9 1 -0.000144304 0.000126656 -0.000023684 10 1 -0.000840407 -0.000090384 -0.000015812 11 1 -0.001374067 0.000371011 0.000098615 12 1 0.000840535 -0.000090899 -0.000015406 13 1 -0.000045704 -0.000063450 0.000040720 14 1 -0.000011932 -0.000114527 -0.000004712 15 1 0.000012276 -0.000115741 -0.000004217 16 1 0.000045250 -0.000063354 0.000041937 ------------------------------------------------------------------- Cartesian Forces: Max 0.010333238 RMS 0.002180399 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 4.83995 # 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 1.484321 -1.200824 0.192345 2 6 0 1.413651 -0.016739 -0.416288 3 6 0 0.797843 1.213348 0.194250 4 6 0 -0.797478 1.213491 0.194365 5 6 0 -1.413591 -0.016248 -0.416557 6 6 0 -1.484745 -1.200434 0.191827 7 1 0 1.850366 -2.088908 -0.316274 8 1 0 1.706735 0.049323 -1.464539 9 1 0 -1.706475 0.050133 -1.464844 10 1 0 -1.185326 -1.332241 1.228898 11 1 0 -1.850991 -2.088299 -0.317030 12 1 0 1.184682 -1.332333 1.229392 13 1 0 1.153757 2.109184 -0.325389 14 1 0 1.127982 1.305979 1.234779 15 1 0 -1.127462 1.305740 1.234976 16 1 0 -1.153288 2.109613 -0.324854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333224 0.000000 3 C 2.509877 1.505022 0.000000 4 C 3.321976 2.602970 1.595320 0.000000 5 C 3.189337 2.827242 2.602965 1.505017 0.000000 6 C 2.969066 3.189300 3.322131 2.509856 1.333226 7 H 1.086911 2.120048 3.503332 4.263527 3.867737 8 H 2.087487 1.090455 2.220950 3.221541 3.292263 9 H 3.806882 3.292283 3.221377 2.220957 1.090455 10 H 2.866832 3.345424 3.388728 2.775146 2.119308 11 H 3.488750 3.867700 4.263637 3.503317 2.120052 12 H 1.087449 2.119311 2.775186 3.388430 3.345482 13 H 3.366523 2.143679 1.095090 2.209010 3.334223 14 H 2.738194 2.134763 1.095570 2.190528 3.306779 15 H 3.767141 3.306491 2.190536 1.095569 2.134733 16 H 4.264208 3.334503 2.208998 1.095091 2.143700 6 7 8 9 10 6 C 0.000000 7 H 3.488627 0.000000 8 H 3.806703 2.431290 0.000000 9 H 2.087496 4.306487 3.413211 0.000000 10 H 1.087448 3.489345 4.186567 3.072264 0.000000 11 H 1.086911 3.701358 4.306231 2.431307 1.845163 12 H 2.867015 1.845162 3.072260 4.186754 2.370008 13 H 4.264127 4.255505 2.417949 3.703914 4.441905 14 H 3.767784 3.801692 3.033226 4.110871 3.508794 15 H 2.738014 4.774670 4.110795 3.033287 2.638623 16 H 3.366487 5.162324 3.704512 2.418067 3.776445 11 12 13 14 15 11 H 0.000000 12 H 3.489730 0.000000 13 H 5.162117 3.776552 0.000000 14 H 4.775303 2.638927 1.754972 0.000000 15 H 3.801541 3.507915 2.878232 2.255444 0.000000 16 H 4.255504 4.441709 2.307045 2.877929 1.754978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5311914 3.2862904 2.1812358 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3546000657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.590993313 A.U. after 10 cycles Convg = 0.3964D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D+01 5.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.31D+00 6.07D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.33D-02 5.69D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.97D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.66D-08 3.23D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.45D-11 9.45D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-14 1.52D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 58.83 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 0.008990126 0.000964659 0.000244274 2 6 0.001476900 -0.000155697 -0.000450326 3 6 -0.000384560 -0.001001822 0.000102259 4 6 0.000384280 -0.001004592 0.000106174 5 6 -0.001476733 -0.000154522 -0.000452768 6 6 -0.008990197 0.000967831 0.000240157 7 1 0.001138022 0.000312790 0.000076971 8 1 0.000086622 0.000089844 -0.000044345 9 1 -0.000086518 0.000090155 -0.000044506 10 1 -0.000803018 -0.000032234 0.000012016 11 1 -0.001137969 0.000313127 0.000076676 12 1 0.000803134 -0.000032593 0.000012408 13 1 -0.000033517 -0.000054230 0.000054806 14 1 -0.000014049 -0.000123679 0.000004811 15 1 0.000014416 -0.000124882 0.000005324 16 1 0.000033060 -0.000054155 0.000056069 ------------------------------------------------------------------- Cartesian Forces: Max 0.008990197 RMS 0.001909130 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 5.14259 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512302 -1.197803 0.193398 2 6 0 1.418376 -0.016806 -0.418007 3 6 0 0.796774 1.210035 0.194622 4 6 0 -0.796410 1.210168 0.194751 5 6 0 -1.418315 -0.016310 -0.418283 6 6 0 -1.512726 -1.197404 0.192867 7 1 0 1.892564 -2.080101 -0.314810 8 1 0 1.709131 0.052287 -1.466746 9 1 0 -1.708868 0.053110 -1.467057 10 1 0 -1.215597 -1.332713 1.230377 11 1 0 -1.893187 -2.079479 -0.315579 12 1 0 1.214958 -1.332818 1.230887 13 1 0 1.152541 2.107216 -0.322989 14 1 0 1.127487 1.300908 1.235139 15 1 0 -1.126952 1.300621 1.235358 16 1 0 -1.152091 2.107649 -0.322404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333189 0.000000 3 C 2.511905 1.505603 0.000000 4 C 3.335937 2.605036 1.593184 0.000000 5 C 3.218477 2.836690 2.605032 1.505598 0.000000 6 C 3.025028 3.218437 3.336099 2.511875 1.333191 7 H 1.086887 2.119597 3.505035 4.279732 3.902801 8 H 2.087474 1.090489 2.221018 3.221645 3.299227 9 H 3.833775 3.299250 3.221474 2.221029 1.090490 10 H 2.921465 3.374403 3.404114 2.777496 2.119455 11 H 3.554401 3.902763 4.279848 3.505016 2.119603 12 H 1.087669 2.119461 2.777557 3.403815 3.374474 13 H 3.364407 2.142701 1.095183 2.207070 3.335828 14 H 2.734385 2.133981 1.095584 2.189069 3.309075 15 H 3.780670 3.308764 2.189077 1.095583 2.133946 16 H 4.276804 3.336127 2.207057 1.095184 2.142725 6 7 8 9 10 6 C 0.000000 7 H 3.554278 0.000000 8 H 3.833590 2.430572 0.000000 9 H 2.087487 4.341494 3.418000 0.000000 10 H 1.087668 3.550613 4.212687 3.072453 0.000000 11 H 1.086887 3.785751 4.341234 2.430599 1.845743 12 H 2.921658 1.845741 3.072449 4.212892 2.430556 13 H 4.276713 4.252214 2.416756 3.703499 4.455798 14 H 3.781352 3.797223 3.032746 4.111420 3.525057 15 H 2.734180 4.790592 4.111334 3.032813 2.634831 16 H 3.364362 5.177569 3.704136 2.416891 3.775083 11 12 13 14 15 11 H 0.000000 12 H 3.551004 0.000000 13 H 5.177348 3.775216 0.000000 14 H 4.791265 2.635181 1.754572 0.000000 15 H 3.797051 3.524140 2.876652 2.254439 0.000000 16 H 4.252212 4.455608 2.304632 2.876325 1.754579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5481741 3.2268794 2.1599349 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8796258552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.592204369 A.U. after 10 cycles Convg = 0.3063D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.50D+01 5.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.14D+00 5.93D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.19D-02 5.63D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.61D-08 3.11D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-11 9.37D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-14 1.52D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 58.86 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 0.007786410 0.000990908 0.000211297 2 6 0.001398210 -0.000167694 -0.000437490 3 6 -0.000244083 -0.000983545 0.000119547 4 6 0.000243792 -0.000986294 0.000123877 5 6 -0.001398219 -0.000166479 -0.000439329 6 6 -0.007786274 0.000993351 0.000207172 7 1 0.000942483 0.000263644 0.000059931 8 1 0.000033513 0.000058416 -0.000057003 9 1 -0.000033451 0.000058745 -0.000057099 10 1 -0.000757414 0.000014184 0.000028979 11 1 -0.000942432 0.000263930 0.000059586 12 1 0.000757527 0.000013972 0.000029382 13 1 -0.000026240 -0.000047755 0.000063975 14 1 -0.000014899 -0.000128241 0.000010677 15 1 0.000015300 -0.000129436 0.000011209 16 1 0.000025777 -0.000047704 0.000065288 ------------------------------------------------------------------- Cartesian Forces: Max 0.007786410 RMS 0.001663866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 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 = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 5.44525 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540155 -1.194332 0.194476 2 6 0 1.423297 -0.016945 -0.419948 3 6 0 0.795975 1.206352 0.195120 4 6 0 -0.795611 1.206475 0.195266 5 6 0 -1.423236 -0.016445 -0.420229 6 6 0 -1.540579 -1.193925 0.193929 7 1 0 1.932679 -2.071391 -0.313438 8 1 0 1.709488 0.054452 -1.469830 9 1 0 -1.709223 0.055291 -1.470145 10 1 0 -1.248284 -1.331493 1.232718 11 1 0 -1.933301 -2.070756 -0.314226 12 1 0 1.247651 -1.331605 1.233247 13 1 0 1.151439 2.105241 -0.319931 14 1 0 1.126905 1.294968 1.235776 15 1 0 -1.126350 1.294626 1.236022 16 1 0 -1.151010 2.105678 -0.319286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333197 0.000000 3 C 2.513382 1.506087 0.000000 4 C 3.349579 2.607451 1.591586 0.000000 5 C 3.247610 2.846533 2.607447 1.506081 0.000000 6 C 3.080735 3.247566 3.349749 2.513344 1.333199 7 H 1.086869 2.119331 3.506327 4.294968 3.936543 8 H 2.087595 1.090530 2.221135 3.221060 3.304640 9 H 3.858883 3.304665 3.220880 2.221150 1.090531 10 H 2.978616 3.405391 3.419980 2.778939 2.119480 11 H 3.618259 3.936505 4.295092 3.506303 2.119339 12 H 1.087864 2.119490 2.779019 3.419675 3.405476 13 H 3.361979 2.141865 1.095278 2.205496 3.337748 14 H 2.729779 2.133163 1.095597 2.187821 3.311401 15 H 3.793413 3.311065 2.187831 1.095596 2.133123 16 H 4.289101 3.338071 2.205482 1.095280 2.141892 6 7 8 9 10 6 C 0.000000 7 H 3.618134 0.000000 8 H 3.858688 2.430281 0.000000 9 H 2.087611 4.373122 3.418711 0.000000 10 H 1.087863 3.613388 4.239460 3.072637 0.000000 11 H 1.086869 3.865981 4.372853 2.430316 1.846292 12 H 2.978820 1.846289 3.072633 4.239683 2.495936 13 H 4.288999 4.249075 2.416490 3.702523 4.469959 14 H 3.794141 3.792322 3.032918 4.111257 3.541162 15 H 2.729548 4.805055 4.111161 3.032990 2.628950 16 H 3.361924 5.192021 3.703205 2.416643 3.772575 11 12 13 14 15 11 H 0.000000 12 H 3.613790 0.000000 13 H 5.191783 3.772735 0.000000 14 H 4.805774 2.629348 1.754244 0.000000 15 H 3.792128 3.540195 2.875137 2.253256 0.000000 16 H 4.249071 4.469771 2.302449 2.874782 1.754251 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5670379 3.1683449 2.1391628 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4163904012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.593257760 A.U. after 10 cycles Convg = 0.2580D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-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= 3.92D-15 1.96D-09 XBig12= 8.97D+00 5.80D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.06D-02 5.58D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.83D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.56D-08 3.00D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-11 9.23D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.20D-14 1.50D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 58.91 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 0.006727182 0.000999388 0.000182594 2 6 0.001220195 -0.000193921 -0.000423143 3 6 -0.000157697 -0.000935869 0.000138383 4 6 0.000157426 -0.000938626 0.000143163 5 6 -0.001220355 -0.000192636 -0.000424469 6 6 -0.006726919 0.001001177 0.000178298 7 1 0.000779632 0.000221248 0.000044875 8 1 -0.000017224 0.000029733 -0.000062760 9 1 0.000017231 0.000030097 -0.000062800 10 1 -0.000707852 0.000050803 0.000036584 11 1 -0.000779590 0.000221499 0.000044471 12 1 0.000707986 0.000050724 0.000037010 13 1 -0.000020607 -0.000042766 0.000068855 14 1 -0.000014191 -0.000128450 0.000014076 15 1 0.000014645 -0.000129661 0.000014629 16 1 0.000020137 -0.000042739 0.000070234 ------------------------------------------------------------------- Cartesian Forces: Max 0.006727182 RMS 0.001444943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 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 = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 5.74791 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567867 -1.190411 0.195580 2 6 0 1.428036 -0.017219 -0.422124 3 6 0 0.795359 1.202373 0.195774 4 6 0 -0.794996 1.202484 0.195942 5 6 0 -1.427976 -0.016713 -0.422410 6 6 0 -1.568289 -1.189998 0.195013 7 1 0 1.970783 -2.062795 -0.312216 8 1 0 1.707317 0.055662 -1.473815 9 1 0 -1.707054 0.056522 -1.474131 10 1 0 -1.283355 -1.328571 1.235890 11 1 0 -1.971404 -2.062147 -0.313028 12 1 0 1.282730 -1.328685 1.236444 13 1 0 1.150460 2.103235 -0.316283 14 1 0 1.126305 1.288226 1.236669 15 1 0 -1.125725 1.287819 1.236948 16 1 0 -1.150059 2.103675 -0.315565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333226 0.000000 3 C 2.514396 1.506481 0.000000 4 C 3.362896 2.609896 1.590355 0.000000 5 C 3.276363 2.856013 2.609893 1.506474 0.000000 6 C 3.136156 3.276315 3.363075 2.514349 1.333228 7 H 1.086854 2.119205 3.507278 4.309269 3.968646 8 H 2.087828 1.090579 2.221293 3.219451 3.307681 9 H 3.881738 3.307711 3.219259 2.221311 1.090580 10 H 3.038223 3.438066 3.436360 2.779609 2.119398 11 H 3.680359 3.968605 4.309402 3.507250 2.119216 12 H 1.088034 2.119411 2.779708 3.436045 3.438167 13 H 3.359217 2.141162 1.095377 2.204207 3.339727 14 H 2.724423 2.132328 1.095609 2.186747 3.313573 15 H 3.805458 3.313207 2.186757 1.095608 2.132283 16 H 4.301092 3.340078 2.204191 1.095379 2.141192 6 7 8 9 10 6 C 0.000000 7 H 3.680229 0.000000 8 H 3.881528 2.430347 0.000000 9 H 2.087848 4.400913 3.414372 0.000000 10 H 1.088033 3.677653 4.266465 3.072819 0.000000 11 H 1.086854 3.942187 4.400629 2.430390 1.846807 12 H 3.038441 1.846803 3.072815 4.266711 2.566085 13 H 4.300977 4.246027 2.417131 3.700681 4.484416 14 H 3.806242 3.787020 3.033729 4.110165 3.557258 15 H 2.724164 4.818183 4.110058 3.033807 2.621134 16 H 3.359150 5.205683 3.701419 2.417304 3.768965 11 12 13 14 15 11 H 0.000000 12 H 3.678073 0.000000 13 H 5.205425 3.769154 0.000000 14 H 4.818958 2.621581 1.753990 0.000000 15 H 3.786802 3.556227 2.873752 2.252030 0.000000 16 H 4.246020 4.484226 2.300519 2.873364 1.753998 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5875903 3.1113297 2.1191535 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9719966925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594173478 A.U. after 10 cycles Convg = 0.3151D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.81D+00 5.68D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.95D-02 5.53D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.78D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.53D-08 2.88D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-11 9.05D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-14 1.49D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 58.97 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 0.005815195 0.000996997 0.000156475 2 6 0.000986882 -0.000232404 -0.000403893 3 6 -0.000103948 -0.000866947 0.000155754 4 6 0.000103775 -0.000869775 0.000161046 5 6 -0.000987125 -0.000230990 -0.000404844 6 6 -0.005814919 0.000998219 0.000151852 7 1 0.000644921 0.000184788 0.000031251 8 1 -0.000065160 0.000003055 -0.000061296 9 1 0.000065110 0.000003477 -0.000061301 10 1 -0.000658827 0.000078849 0.000035212 11 1 -0.000644905 0.000185026 0.000030779 12 1 0.000658947 0.000078901 0.000035659 13 1 -0.000015760 -0.000038840 0.000070032 14 1 -0.000012418 -0.000125126 0.000015591 15 1 0.000012952 -0.000126396 0.000016171 16 1 0.000015281 -0.000038835 0.000071512 ------------------------------------------------------------------- Cartesian Forces: Max 0.005815195 RMS 0.001253975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 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 = 0.30265 NET REACTION COORDINATE UP TO THIS POINT = 6.05056 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.595418 -1.186046 0.196702 2 6 0 1.432226 -0.017702 -0.424526 3 6 0 0.794862 1.198187 0.196602 4 6 0 -0.794500 1.198283 0.196799 5 6 0 -1.432167 -0.017189 -0.424816 6 6 0 -1.595839 -1.185628 0.196111 7 1 0 2.006884 -2.054330 -0.311237 8 1 0 1.702118 0.055735 -1.478687 9 1 0 -1.701858 0.056621 -1.479003 10 1 0 -1.320811 -1.323973 1.239836 11 1 0 -2.007506 -2.053669 -0.312082 12 1 0 1.320193 -1.324081 1.240418 13 1 0 1.149636 2.101171 -0.312152 14 1 0 1.125757 1.280798 1.237786 15 1 0 -1.125143 1.280313 1.238108 16 1 0 -1.149266 2.101617 -0.311343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333261 0.000000 3 C 2.515046 1.506791 0.000000 4 C 3.375904 2.612082 1.589362 0.000000 5 C 3.304358 2.864394 2.612080 1.506784 0.000000 6 C 3.191257 3.304304 3.376097 2.514991 1.333262 7 H 1.086841 2.119179 3.507958 4.322654 3.998739 8 H 2.088142 1.090638 2.221465 3.216484 3.307522 9 H 3.901825 3.307557 3.216277 2.221487 1.090638 10 H 3.100248 3.472126 3.453361 2.779695 2.119233 11 H 3.740680 3.998695 4.322799 3.507924 2.119192 12 H 1.088184 2.119249 2.779814 3.453026 3.472242 13 H 3.356107 2.140586 1.095480 2.203158 3.341534 14 H 2.718410 2.131503 1.095618 2.185829 3.315417 15 H 3.816923 3.315016 2.185840 1.095617 2.131453 16 H 4.312787 3.341920 2.203140 1.095482 2.140619 6 7 8 9 10 6 C 0.000000 7 H 3.740542 0.000000 8 H 3.901596 2.430679 0.000000 9 H 2.088164 4.424314 3.403976 0.000000 10 H 1.088183 3.743367 4.293257 3.072999 0.000000 11 H 1.086841 4.014390 4.424009 2.430730 1.847283 12 H 3.100483 1.847280 3.072994 4.293528 2.641004 13 H 4.312658 4.243002 2.418646 3.697667 4.499265 14 H 3.817778 3.781393 3.035160 4.107914 3.573587 15 H 2.718120 4.830104 4.107794 3.035245 2.611626 16 H 3.356027 5.218542 3.698475 2.418842 3.764339 11 12 13 14 15 11 H 0.000000 12 H 3.743814 0.000000 13 H 5.218260 3.764561 0.000000 14 H 4.830952 2.612127 1.753822 0.000000 15 H 3.781149 3.572470 2.872583 2.250900 0.000000 16 H 4.242992 4.499067 2.298902 2.872155 1.753830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6096039 3.0563895 2.1001025 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5524867056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594972672 A.U. after 10 cycles Convg = 0.3971D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.36D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.65D+00 5.65D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.84D-02 5.48D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.73D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.50D-08 2.77D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.40D-11 8.84D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-14 1.44D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.04 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 0.005051514 0.000990382 0.000131593 2 6 0.000734739 -0.000279337 -0.000379177 3 6 -0.000071429 -0.000787632 0.000170151 4 6 0.000071461 -0.000790622 0.000176089 5 6 -0.000734918 -0.000277758 -0.000379879 6 6 -0.005051430 0.000991099 0.000126514 7 1 0.000535207 0.000154167 0.000018878 8 1 -0.000109901 -0.000021941 -0.000052160 9 1 0.000109829 -0.000021451 -0.000052162 10 1 -0.000622581 0.000099948 0.000025532 11 1 -0.000535231 0.000154415 0.000018313 12 1 0.000622600 0.000100144 0.000025976 13 1 -0.000011520 -0.000035751 0.000068306 14 1 -0.000009963 -0.000119258 0.000015733 15 1 0.000010602 -0.000120634 0.000016354 16 1 0.000011023 -0.000035771 0.000069937 ------------------------------------------------------------------- Cartesian Forces: Max 0.005051514 RMS 0.001093163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 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 = 0.30263 NET REACTION COORDINATE UP TO THIS POINT = 6.35319 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.622742 -1.181261 0.197811 2 6 0 1.435511 -0.018466 -0.427105 3 6 0 0.794443 1.193905 0.197619 4 6 0 -0.794079 1.193982 0.197853 5 6 0 -1.435452 -0.017945 -0.427398 6 6 0 -1.623165 -1.180840 0.197188 7 1 0 2.040826 -2.046036 -0.310687 8 1 0 1.693284 0.054437 -1.484404 9 1 0 -1.693026 0.055358 -1.484719 10 1 0 -1.360986 -1.317742 1.244541 11 1 0 -2.041453 -2.045359 -0.311578 12 1 0 1.360368 -1.317836 1.245159 13 1 0 1.148999 2.099034 -0.307694 14 1 0 1.125328 1.272874 1.239095 15 1 0 -1.124669 1.272292 1.239471 16 1 0 -1.148668 2.099486 -0.306770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333291 0.000000 3 C 2.515450 1.507014 0.000000 4 C 3.388628 2.613747 1.588522 0.000000 5 C 3.331177 2.870962 2.613744 1.507005 0.000000 6 C 3.245907 3.331119 3.388841 2.515385 1.333293 7 H 1.086831 2.119198 3.508427 4.335091 4.026324 8 H 2.088486 1.090708 2.221600 3.211780 3.303255 9 H 3.918475 3.303292 3.211550 2.221625 1.090709 10 H 3.164949 3.507550 3.471352 2.779514 2.119056 11 H 3.799008 4.026278 4.335253 3.508388 2.119212 12 H 1.088316 2.119074 2.779650 3.470983 3.507673 13 H 3.352656 2.140130 1.095587 2.202328 3.342950 14 H 2.711913 2.130726 1.095625 2.185071 3.316776 15 H 3.827956 3.316331 2.185084 1.095624 2.130668 16 H 4.324190 3.343379 2.202309 1.095589 2.140166 6 7 8 9 10 6 C 0.000000 7 H 3.798859 0.000000 8 H 3.918227 2.431128 0.000000 9 H 2.088511 4.442506 3.386311 0.000000 10 H 1.088314 3.810704 4.319558 3.073192 0.000000 11 H 1.086831 4.082279 4.442176 2.431187 1.847692 12 H 3.165198 1.847689 3.073187 4.319850 2.721354 13 H 4.324046 4.239926 2.421006 3.693116 4.514844 14 H 3.828903 3.775596 3.037205 4.104221 3.590693 15 H 2.711588 4.840935 4.104087 3.037296 2.600797 16 H 3.352560 5.230511 3.694014 2.421229 3.758869 11 12 13 14 15 11 H 0.000000 12 H 3.811181 0.000000 13 H 5.230200 3.759126 0.000000 14 H 4.841875 2.601357 1.753755 0.000000 15 H 3.775322 3.589457 2.871722 2.249997 0.000000 16 H 4.239909 4.514625 2.297667 2.871245 1.753764 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6327518 3.0040553 2.0821862 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1629518753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.595678741 A.U. after 10 cycles Convg = 0.4558D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.31D+01 4.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.49D+00 5.66D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.74D-02 5.53D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.68D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.47D-08 2.66D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-11 8.62D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-14 1.40D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.12 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 0.004442420 0.000985873 0.000108606 2 6 0.000488124 -0.000331578 -0.000352711 3 6 -0.000052339 -0.000708090 0.000183811 4 6 0.000052662 -0.000711361 0.000190583 5 6 -0.000488086 -0.000329880 -0.000353238 6 6 -0.004442830 0.000986129 0.000102988 7 1 0.000447922 0.000128903 0.000006768 8 1 -0.000154803 -0.000046637 -0.000035045 9 1 0.000154784 -0.000046094 -0.000035057 10 1 -0.000601362 0.000117372 0.000007176 11 1 -0.000447997 0.000129173 0.000006075 12 1 0.000601276 0.000117717 0.000007607 13 1 -0.000007820 -0.000033225 0.000064766 14 1 -0.000006685 -0.000111757 0.000015196 15 1 0.000007445 -0.000113268 0.000015876 16 1 0.000007290 -0.000033276 0.000066600 ------------------------------------------------------------------- Cartesian Forces: Max 0.004442830 RMS 0.000965502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 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 = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 6.65580 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649739 -1.176093 0.198852 2 6 0 1.437601 -0.019575 -0.429786 3 6 0 0.794071 1.189638 0.198835 4 6 0 -0.793704 1.189692 0.199115 5 6 0 -1.437541 -0.019043 -0.430081 6 6 0 -1.650167 -1.175672 0.198192 7 1 0 2.072409 -2.037965 -0.310765 8 1 0 1.680303 0.051545 -1.490855 9 1 0 -1.680041 0.052508 -1.491168 10 1 0 -1.404075 -1.309950 1.249904 11 1 0 -2.073046 -2.037269 -0.311717 12 1 0 1.403448 -1.310018 1.250563 13 1 0 1.148571 2.096809 -0.303085 14 1 0 1.125098 1.264696 1.240560 15 1 0 -1.124379 1.263995 1.241004 16 1 0 -1.148286 2.097268 -0.302021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333313 0.000000 3 C 2.515720 1.507146 0.000000 4 C 3.401081 2.614682 1.587775 0.000000 5 C 3.356429 2.875142 2.614678 1.507135 0.000000 6 C 3.299906 3.356371 3.401322 2.515646 1.333314 7 H 1.086822 2.119208 3.508740 4.346533 4.050930 8 H 2.088813 1.090793 2.221647 3.205010 3.294112 9 H 3.931038 3.294150 3.204748 2.221675 1.090794 10 H 3.232400 3.544227 3.490635 2.779373 2.118940 11 H 3.855052 4.050885 4.346717 3.508695 2.119224 12 H 1.088436 2.118958 2.779523 3.490210 3.544347 13 H 3.348881 2.139784 1.095698 2.201703 3.343791 14 H 2.705154 2.130039 1.095629 2.184498 3.317551 15 H 3.838729 3.317052 2.184513 1.095628 2.129973 16 H 4.335287 3.344273 2.201682 1.095702 2.139823 6 7 8 9 10 6 C 0.000000 7 H 3.854888 0.000000 8 H 3.930772 2.431544 0.000000 9 H 2.088840 4.454695 3.360345 0.000000 10 H 1.088434 3.879644 4.344976 3.073421 0.000000 11 H 1.086822 4.145455 4.454339 2.431609 1.848019 12 H 3.232661 1.848016 3.073414 4.345281 2.807523 13 H 4.335129 4.236731 2.424179 3.686700 4.531422 14 H 3.839794 3.769824 3.039838 4.098846 3.609100 15 H 2.704789 4.850813 4.098699 3.039938 2.589112 16 H 3.348766 5.241480 3.687713 2.424434 3.752737 11 12 13 14 15 11 H 0.000000 12 H 3.880157 0.000000 13 H 5.241134 3.753033 0.000000 14 H 4.851871 2.589735 1.753797 0.000000 15 H 3.769516 3.607706 2.871253 2.249477 0.000000 16 H 4.236705 4.531165 2.296857 2.870715 1.753808 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6567054 2.9547768 2.0655419 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8075209113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596314343 A.U. after 10 cycles Convg = 0.4785D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.26D+01 4.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D+00 5.66D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.63D-02 5.59D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.63D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.43D-08 2.55D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-11 8.44D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-14 1.34D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 59.20 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 0.003971492 0.000985984 0.000087031 2 6 0.000265405 -0.000385027 -0.000328973 3 6 -0.000043224 -0.000636994 0.000199128 4 6 0.000043896 -0.000640690 0.000206876 5 6 -0.000265156 -0.000383296 -0.000329335 6 6 -0.003972489 0.000985836 0.000080814 7 1 0.000380190 0.000108688 -0.000004176 8 1 -0.000199081 -0.000070877 -0.000008994 9 1 0.000199127 -0.000070290 -0.000009006 10 1 -0.000582289 0.000133556 -0.000020774 11 1 -0.000380324 0.000108994 -0.000005008 12 1 0.000582151 0.000133971 -0.000020263 13 1 -0.000004692 -0.000031072 0.000060379 14 1 -0.000002204 -0.000102987 0.000014552 15 1 0.000003085 -0.000104636 0.000015303 16 1 0.000004114 -0.000031161 0.000062447 ------------------------------------------------------------------- Cartesian Forces: Max 0.003972489 RMS 0.000868609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 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 = 0.30259 NET REACTION COORDINATE UP TO THIS POINT = 6.95839 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676335 -1.170574 0.199763 2 6 0 1.438407 -0.021056 -0.432491 3 6 0 0.793714 1.185442 0.200260 4 6 0 -0.793339 1.185468 0.200597 5 6 0 -1.438345 -0.020513 -0.432788 6 6 0 -1.676772 -1.170154 0.199057 7 1 0 2.101723 -2.030122 -0.311504 8 1 0 1.663237 0.047013 -1.497785 9 1 0 -1.662968 0.048027 -1.498095 10 1 0 -1.449580 -1.300715 1.255599 11 1 0 -2.102375 -2.029405 -0.312532 12 1 0 1.448936 -1.300745 1.256310 13 1 0 1.148329 2.094468 -0.298472 14 1 0 1.125142 1.256482 1.242143 15 1 0 -1.124348 1.255638 1.242671 16 1 0 -1.148100 2.094935 -0.297236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333322 0.000000 3 C 2.515915 1.507196 0.000000 4 C 3.413243 2.614803 1.587054 0.000000 5 C 3.379939 2.876752 2.614797 1.507183 0.000000 6 C 3.353106 3.379885 3.413522 2.515832 1.333323 7 H 1.086818 2.119192 3.508938 4.357024 4.072508 8 H 2.089105 1.090886 2.221587 3.196146 3.280028 9 H 3.939373 3.280063 3.195843 2.221617 1.090887 10 H 3.301980 3.581570 3.510995 2.779350 2.118890 11 H 3.908796 4.072468 4.357239 3.508887 2.119208 12 H 1.088552 2.118906 2.779512 3.510497 3.581681 13 H 3.344776 2.139520 1.095817 2.201233 3.343959 14 H 2.698327 2.129469 1.095632 2.184132 3.317766 15 H 3.849413 3.317202 2.184150 1.095631 2.129393 16 H 4.346031 3.344507 2.201209 1.095820 2.139564 6 7 8 9 10 6 C 0.000000 7 H 3.908611 0.000000 8 H 3.939089 2.431877 0.000000 9 H 2.089135 4.460898 3.326205 0.000000 10 H 1.088550 3.949633 4.368881 3.073674 0.000000 11 H 1.086818 4.204099 4.460512 2.431946 1.848287 12 H 3.302255 1.848286 3.073664 4.369197 2.898517 13 H 4.345858 4.233364 2.428076 3.678370 4.548795 14 H 3.850625 3.764212 3.042953 4.091800 3.628861 15 H 2.697919 4.859960 4.091638 3.043063 2.576991 16 H 3.344638 5.251442 3.679526 2.428370 3.746014 11 12 13 14 15 11 H 0.000000 12 H 3.950192 0.000000 13 H 5.251057 3.746356 0.000000 14 H 4.861166 2.577684 1.753925 0.000000 15 H 3.763867 3.627268 2.871205 2.249491 0.000000 16 H 4.233326 4.548488 2.296429 2.870596 1.753938 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6814053 2.9086845 2.0501845 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4882577322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596896738 A.U. after 10 cycles Convg = 0.4523D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.20D+01 4.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.19D+00 5.66D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.52D-02 5.62D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.56D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.39D-08 2.45D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-11 8.30D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-14 1.42D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 59.29 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 0.003589503 0.000984559 0.000062433 2 6 0.000085526 -0.000432265 -0.000305443 3 6 -0.000042363 -0.000579157 0.000214581 4 6 0.000043402 -0.000583390 0.000223337 5 6 -0.000085205 -0.000430467 -0.000305670 6 6 -0.003590923 0.000984100 0.000055516 7 1 0.000327590 0.000093467 -0.000011834 8 1 -0.000234460 -0.000091738 0.000024345 9 1 0.000234513 -0.000091087 0.000024323 10 1 -0.000569929 0.000149641 -0.000055625 11 1 -0.000327784 0.000093816 -0.000012794 12 1 0.000569769 0.000150096 -0.000054995 13 1 -0.000002447 -0.000029385 0.000055534 14 1 0.000002729 -0.000093448 0.000013812 15 1 -0.000001732 -0.000095231 0.000014643 16 1 0.000001812 -0.000029510 0.000057838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003590923 RMS 0.000792678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 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 = 0.30259 NET REACTION COORDINATE UP TO THIS POINT = 7.26098 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702448 -1.164747 0.200461 2 6 0 1.438008 -0.022896 -0.435135 3 6 0 0.793351 1.181334 0.201900 4 6 0 -0.792966 1.181327 0.202305 5 6 0 -1.437943 -0.022339 -0.435433 6 6 0 -1.702897 -1.164331 0.199700 7 1 0 2.128916 -2.022516 -0.312891 8 1 0 1.642487 0.040919 -1.504880 9 1 0 -1.642213 0.041997 -1.505187 10 1 0 -1.497222 -1.290087 1.261334 11 1 0 -2.129591 -2.021772 -0.314012 12 1 0 1.496560 -1.290069 1.262106 13 1 0 1.148215 2.091986 -0.293958 14 1 0 1.125499 1.248416 1.243822 15 1 0 -1.124615 1.247404 1.244449 16 1 0 -1.148051 2.092461 -0.292519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333318 0.000000 3 C 2.516060 1.507172 0.000000 4 C 3.425078 2.614140 1.586317 0.000000 5 C 3.401692 2.875951 2.614134 1.507156 0.000000 6 C 3.405345 3.401643 3.425406 2.515968 1.333320 7 H 1.086817 2.119145 3.509045 4.366627 4.091235 8 H 2.089357 1.090980 2.221413 3.185348 3.261405 9 H 3.943631 3.261439 3.184997 2.221446 1.090980 10 H 3.373285 3.619303 3.532286 2.779461 2.118895 11 H 3.960265 4.091203 4.366881 3.508988 2.119163 12 H 1.088663 2.118911 2.779636 3.531700 3.619404 13 H 3.340350 2.139307 1.095943 2.200855 3.343441 14 H 2.691621 2.129035 1.095638 2.183980 3.317522 15 H 3.860138 3.316881 2.184002 1.095637 2.128950 16 H 4.356349 3.344065 2.200827 1.095947 2.139355 6 7 8 9 10 6 C 0.000000 7 H 3.960053 0.000000 8 H 3.943325 2.432120 0.000000 9 H 2.089390 4.461524 3.284701 0.000000 10 H 1.088662 4.020387 4.391046 3.073940 0.000000 11 H 1.086818 4.258507 4.461102 2.432196 1.848505 12 H 3.373580 1.848505 3.073928 4.391379 2.993782 13 H 4.356162 4.229806 2.432594 3.668245 4.566803 14 H 3.861524 3.758882 3.046421 4.083225 3.650064 15 H 2.691167 4.868587 4.083046 3.046541 2.564757 16 H 3.340184 5.260414 3.669570 2.432933 3.738717 11 12 13 14 15 11 H 0.000000 12 H 4.021009 0.000000 13 H 5.259983 3.739115 0.000000 14 H 4.869968 2.565526 1.754108 0.000000 15 H 3.758496 3.648237 2.871545 2.250114 0.000000 16 H 4.229751 4.566435 2.296267 2.870851 1.754121 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7069079 2.8656552 2.0360212 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2043003463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597439239 A.U. after 10 cycles Convg = 0.5314D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.14D+01 4.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.04D+00 5.65D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.41D-02 5.63D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.49D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.34D-08 2.43D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-11 8.21D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-14 1.49D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 59.38 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 0.003285699 0.000979150 0.000038522 2 6 -0.000050334 -0.000470363 -0.000281434 3 6 -0.000043833 -0.000532160 0.000228922 4 6 0.000045215 -0.000536900 0.000238639 5 6 0.000050539 -0.000468375 -0.000281576 6 6 -0.003287398 0.000978399 0.000030752 7 1 0.000286349 0.000082372 -0.000016800 8 1 -0.000260457 -0.000109242 0.000061544 9 1 0.000260440 -0.000108496 0.000061461 10 1 -0.000563863 0.000166270 -0.000096993 11 1 -0.000286610 0.000082768 -0.000017892 12 1 0.000563806 0.000166852 -0.000096360 13 1 -0.000001218 -0.000028173 0.000050767 14 1 0.000006170 -0.000085912 0.000013118 15 1 -0.000005030 -0.000087863 0.000014036 16 1 0.000000525 -0.000028325 0.000053296 ------------------------------------------------------------------- Cartesian Forces: Max 0.003287398 RMS 0.000734394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 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 = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 7.56359 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.728054 -1.158658 0.200876 2 6 0 1.436584 -0.025060 -0.437644 3 6 0 0.792976 1.177311 0.203746 4 6 0 -0.792578 1.177264 0.204231 5 6 0 -1.436517 -0.024487 -0.437943 6 6 0 -1.728516 -1.158249 0.200049 7 1 0 2.154207 -2.015148 -0.314869 8 1 0 1.618666 0.033403 -1.511820 9 1 0 -1.618397 0.034561 -1.512123 10 1 0 -1.546646 -1.278108 1.266799 11 1 0 -2.154914 -2.014374 -0.316100 12 1 0 1.545975 -1.278027 1.267646 13 1 0 1.148189 2.089366 -0.289572 14 1 0 1.126134 1.240558 1.245592 15 1 0 -1.125140 1.239353 1.246336 16 1 0 -1.148098 2.089849 -0.287897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333306 0.000000 3 C 2.516174 1.507086 0.000000 4 C 3.436587 2.612805 1.585553 0.000000 5 C 3.421834 2.873102 2.612800 1.507068 0.000000 6 C 3.456571 3.421787 3.436972 2.516072 1.333309 7 H 1.086819 2.119081 3.509089 4.375443 4.107454 8 H 2.089570 1.091067 2.221139 3.172908 3.238937 9 H 3.944219 3.238976 3.172507 2.221175 1.091068 10 H 3.445884 3.657173 3.554292 2.779663 2.118924 11 H 4.009608 4.107432 4.375745 3.509025 2.119101 12 H 1.088760 2.118939 2.779852 3.553609 3.657275 13 H 3.335632 2.139134 1.096077 2.200533 3.342319 14 H 2.685140 2.128721 1.095645 2.184009 3.316898 15 H 3.870937 3.316166 2.184035 1.095644 2.128625 16 H 4.366228 3.343030 2.200502 1.096082 2.139186 6 7 8 9 10 6 C 0.000000 7 H 4.009359 0.000000 8 H 3.943876 2.432294 0.000000 9 H 2.089606 4.457270 3.237063 0.000000 10 H 1.088759 4.091602 4.411347 3.074191 0.000000 11 H 1.086819 4.309121 4.456797 2.432376 1.848687 12 H 3.446216 1.848688 3.074177 4.411717 3.092621 13 H 4.366024 4.226079 2.437668 3.656618 4.585228 14 H 3.872527 3.753877 3.050104 4.073312 3.672586 15 H 2.684636 4.876807 4.073108 3.050233 2.552586 16 H 3.335433 5.268486 3.658134 2.438057 3.730825 11 12 13 14 15 11 H 0.000000 12 H 4.092315 0.000000 13 H 5.268005 3.731286 0.000000 14 H 4.878395 2.553434 1.754335 0.000000 15 H 3.753449 3.670492 2.872205 2.251274 0.000000 16 H 4.226005 4.584794 2.296288 2.871414 1.754349 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7333453 2.8253692 2.0228707 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9524238803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597951601 A.U. after 10 cycles Convg = 0.3745D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.08D+01 4.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.90D+00 5.64D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.29D-02 5.63D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.40D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.28D-08 2.45D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-11 8.16D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-14 1.54D-08. Inverted reduced A of dimension 262 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 0.003058371 0.000975389 0.000016665 2 6 -0.000144826 -0.000501664 -0.000258338 3 6 -0.000044136 -0.000493776 0.000239637 4 6 0.000045817 -0.000498923 0.000250313 5 6 0.000144599 -0.000499332 -0.000258371 6 6 -0.003060024 0.000974281 0.000007879 7 1 0.000255745 0.000074558 -0.000019250 8 1 -0.000276162 -0.000123283 0.000098592 9 1 0.000275948 -0.000122384 0.000098333 10 1 -0.000541170 0.000179660 -0.000139207 11 1 -0.000256082 0.000075013 -0.000020483 12 1 0.000541347 0.000180313 -0.000138647 13 1 -0.000000627 -0.000027273 0.000046772 14 1 0.000007612 -0.000081478 0.000012773 15 1 -0.000006278 -0.000083661 0.000013794 16 1 -0.000000134 -0.000027441 0.000049538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003060024 RMS 0.000691708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 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 = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 7.86623 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.753321 -1.152293 0.201002 2 6 0 1.434468 -0.027508 -0.439985 3 6 0 0.792574 1.173307 0.205756 4 6 0 -0.792160 1.173214 0.206333 5 6 0 -1.434406 -0.026913 -0.440286 6 6 0 -1.753795 -1.151893 0.200098 7 1 0 2.178350 -2.007885 -0.317157 8 1 0 1.592978 0.024774 -1.518274 9 1 0 -1.592735 0.026034 -1.518570 10 1 0 -1.596658 -1.264977 1.271578 11 1 0 -2.179098 -2.007075 -0.318515 12 1 0 1.596001 -1.264815 1.272516 13 1 0 1.148225 2.086596 -0.285268 14 1 0 1.126950 1.232801 1.247438 15 1 0 -1.125826 1.231369 1.248317 16 1 0 -1.148220 2.087091 -0.283315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333294 0.000000 3 C 2.516242 1.506972 0.000000 4 C 3.447824 2.611002 1.584735 0.000000 5 C 3.440833 2.868874 2.611003 1.506951 0.000000 6 C 3.507116 3.440780 3.448273 2.516129 1.333297 7 H 1.086819 2.119043 3.509102 4.383762 4.122064 8 H 2.089762 1.091131 2.220823 3.159442 3.213998 9 H 3.942267 3.214059 3.158993 2.220863 1.091131 10 H 3.518691 3.694388 3.576260 2.779702 2.118869 11 H 4.057643 4.122050 4.384122 3.509031 2.119064 12 H 1.088831 2.118887 2.779912 3.575479 3.694517 13 H 3.330616 2.138997 1.096216 2.200235 3.340799 14 H 2.678814 2.128460 1.095650 2.184132 3.315997 15 H 3.881778 3.315153 2.184162 1.095649 2.128351 16 H 4.375741 3.341609 2.200199 1.096222 2.139055 6 7 8 9 10 6 C 0.000000 7 H 4.057343 0.000000 8 H 3.941857 2.432498 0.000000 9 H 2.089802 4.449865 3.185714 0.000000 10 H 1.088830 4.162532 4.429505 3.074354 0.000000 11 H 1.086819 4.357448 4.449313 2.432588 1.848875 12 H 3.519085 1.848876 3.074339 4.429953 3.192659 13 H 4.375513 4.222198 2.443199 3.644148 4.603390 14 H 3.883604 3.749060 3.053797 4.062484 3.695608 15 H 2.678255 4.884777 4.062240 3.053932 2.540465 16 H 3.330379 5.275987 3.645880 2.443645 3.722250 11 12 13 14 15 11 H 0.000000 12 H 4.163375 0.000000 13 H 5.275446 3.722789 0.000000 14 H 4.886610 2.541402 1.754596 0.000000 15 H 3.748581 3.693218 2.873083 2.252776 0.000000 16 H 4.222101 4.602894 2.296446 2.872179 1.754611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7612101 2.7870904 2.0103921 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7262942724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598437038 A.U. after 10 cycles Convg = 0.5734D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.01D+01 4.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D+00 5.61D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.17D-02 5.62D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.29D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.20D-08 2.47D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.43D-11 8.13D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-14 1.59D-08. Inverted reduced A of dimension 262 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 0.002856813 0.000971490 -0.000011627 2 6 -0.000185740 -0.000524480 -0.000226827 3 6 -0.000043890 -0.000464548 0.000240053 4 6 0.000045782 -0.000470087 0.000251847 5 6 0.000184877 -0.000521429 -0.000226839 6 6 -0.002858019 0.000970079 -0.000021575 7 1 0.000234893 0.000069440 -0.000018885 8 1 -0.000272508 -0.000130164 0.000127243 9 1 0.000272005 -0.000129027 0.000126646 10 1 -0.000511515 0.000183990 -0.000167738 11 1 -0.000235301 0.000069952 -0.000020265 12 1 0.000511904 0.000184760 -0.000167383 13 1 -0.000000411 -0.000026723 0.000043224 14 1 0.000008287 -0.000076957 0.000012340 15 1 -0.000006747 -0.000079398 0.000013481 16 1 -0.000000429 -0.000026897 0.000046305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002858019 RMS 0.000653461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 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 = 0.30267 NET REACTION COORDINATE UP TO THIS POINT = 8.16890 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.778413 -1.145667 0.200845 2 6 0 1.432037 -0.030191 -0.442103 3 6 0 0.792152 1.169270 0.207852 4 6 0 -0.791719 1.169126 0.208538 5 6 0 -1.431986 -0.029567 -0.442407 6 6 0 -1.778895 -1.145279 0.199850 7 1 0 2.202076 -2.000552 -0.319597 8 1 0 1.566643 0.015337 -1.523980 9 1 0 -1.566454 0.016730 -1.524269 10 1 0 -1.646704 -1.250988 1.275487 11 1 0 -2.202873 -1.999697 -0.321101 12 1 0 1.646084 -1.250729 1.276531 13 1 0 1.148281 2.083657 -0.281098 14 1 0 1.127869 1.225169 1.249307 15 1 0 -1.126588 1.223467 1.250347 16 1 0 -1.148376 2.084168 -0.278814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333283 0.000000 3 C 2.516286 1.506852 0.000000 4 C 3.458888 2.608982 1.583871 0.000000 5 C 3.459207 2.864023 2.608992 1.506830 0.000000 6 C 3.557308 3.459134 3.459406 2.516160 1.333287 7 H 1.086819 2.119030 3.509111 4.391878 4.135972 8 H 2.089928 1.091169 2.220504 3.145587 3.188039 9 H 3.938949 3.188140 3.145093 2.220552 1.091169 10 H 3.591292 3.730832 3.597988 2.779628 2.118758 11 H 4.105171 4.135960 4.392302 3.509033 2.119055 12 H 1.088875 2.118780 2.779869 3.597109 3.731019 13 H 3.325338 2.138877 1.096359 2.199934 3.339089 14 H 2.672703 2.128218 1.095655 2.184298 3.314984 15 H 3.892722 3.314002 2.184330 1.095654 2.128093 16 H 4.384974 3.340016 2.199893 1.096366 2.138942 6 7 8 9 10 6 C 0.000000 7 H 4.104808 0.000000 8 H 3.938432 2.432719 0.000000 9 H 2.089972 4.440999 3.133097 0.000000 10 H 1.088873 4.233113 4.445919 3.074441 0.000000 11 H 1.086820 4.404949 4.440330 2.432822 1.849049 12 H 3.591775 1.849050 3.074426 4.446497 3.292789 13 H 4.384712 4.218142 2.449026 3.631452 4.621121 14 H 3.894825 3.744416 3.057341 4.051225 3.718911 15 H 2.672079 4.892752 4.050921 3.057481 2.528652 16 H 3.325056 5.283192 3.633431 2.449539 3.713145 11 12 13 14 15 11 H 0.000000 12 H 4.234129 0.000000 13 H 5.282576 3.713778 0.000000 14 H 4.894873 2.529695 1.754867 0.000000 15 H 3.743878 3.716187 2.874071 2.254458 0.000000 16 H 4.218021 4.620567 2.296658 2.873034 1.754883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7908407 2.7500366 1.9981809 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5165411397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598896243 A.U. after 10 cycles Convg = 0.5522D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.94D+01 4.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.60D+00 5.59D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.05D-02 5.60D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.18D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.12D-08 2.48D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-11 8.09D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-14 1.62D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 59.65 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 0.002671967 0.000961097 -0.000039442 2 6 -0.000182524 -0.000538276 -0.000183399 3 6 -0.000041995 -0.000441705 0.000230419 4 6 0.000044041 -0.000447658 0.000243585 5 6 0.000180998 -0.000534109 -0.000183524 6 6 -0.002672668 0.000959368 -0.000050725 7 1 0.000220467 0.000066444 -0.000018150 8 1 -0.000255241 -0.000131348 0.000144771 9 1 0.000254460 -0.000129913 0.000143745 10 1 -0.000485528 0.000182071 -0.000186647 11 1 -0.000220926 0.000067022 -0.000019714 12 1 0.000486177 0.000183124 -0.000186674 13 1 -0.000000553 -0.000026493 0.000039025 14 1 0.000009303 -0.000070158 0.000011469 15 1 -0.000007598 -0.000072808 0.000012761 16 1 -0.000000379 -0.000026656 0.000042500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672668 RMS 0.000617242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 8.47158 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803421 -1.138829 0.200419 2 6 0 1.429560 -0.033081 -0.443920 3 6 0 0.791731 1.165202 0.209958 4 6 0 -0.791275 1.164999 0.210772 5 6 0 -1.429528 -0.032416 -0.444230 6 6 0 -1.803905 -1.138455 0.199317 7 1 0 2.225746 -1.993048 -0.322200 8 1 0 1.540378 0.005255 -1.528792 9 1 0 -1.540276 0.006820 -1.529077 10 1 0 -1.696794 -1.236395 1.278488 11 1 0 -2.226599 -1.992140 -0.323879 12 1 0 1.696243 -1.236010 1.279657 13 1 0 1.148307 2.080529 -0.277226 14 1 0 1.128876 1.217855 1.251128 15 1 0 -1.127409 1.215842 1.252358 16 1 0 -1.148516 2.081064 -0.274553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333276 0.000000 3 C 2.516380 1.506740 0.000000 4 C 3.469896 2.606938 1.583006 0.000000 5 C 3.477309 2.859088 2.606960 1.506717 0.000000 6 C 3.607325 3.477197 3.470486 2.516238 1.333279 7 H 1.086821 2.119010 3.509151 4.399971 4.149699 8 H 2.090045 1.091191 2.220180 3.131725 3.161967 9 H 3.934968 3.162132 3.131189 2.220237 1.091190 10 H 3.663776 3.766795 3.619694 2.779690 2.118669 11 H 4.152600 4.149677 4.400466 3.509064 2.119039 12 H 1.088892 2.118697 2.779968 3.618716 3.767077 13 H 3.319878 2.138746 1.096502 2.199617 3.337313 14 H 2.667013 2.128013 1.095662 2.184517 3.314038 15 H 3.903948 3.312893 2.184551 1.095661 2.127870 16 H 4.394000 3.338378 2.199571 1.096510 2.138820 6 7 8 9 10 6 C 0.000000 7 H 4.152155 0.000000 8 H 3.934293 2.432860 0.000000 9 H 2.090095 4.431585 3.080654 0.000000 10 H 1.088888 4.303609 4.461143 3.074492 0.000000 11 H 1.086821 4.452345 4.430746 2.432978 1.849169 12 H 3.664381 1.849169 3.074478 4.461913 3.393037 13 H 4.393689 4.213898 2.454974 3.618822 4.638624 14 H 3.906368 3.740105 3.060668 4.039865 3.742794 15 H 2.666319 4.901006 4.039481 3.060812 2.517607 16 H 3.319546 5.290208 3.621084 2.455563 3.703792 11 12 13 14 15 11 H 0.000000 12 H 4.304852 0.000000 13 H 5.289498 3.704531 0.000000 14 H 4.903460 2.518764 1.755121 0.000000 15 H 3.739503 3.739697 2.875099 2.256286 0.000000 16 H 4.213749 4.638017 2.296825 2.873907 1.755138 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8222574 2.7137121 1.9859275 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3148202626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599330986 A.U. after 10 cycles Convg = 0.6558D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.87D+01 4.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.45D+00 5.55D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.93D-02 5.57D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.07D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.03D-08 2.48D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-11 8.03D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-14 1.63D-08. Inverted reduced A of dimension 262 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 0.002518886 0.000946684 -0.000063165 2 6 -0.000157954 -0.000547400 -0.000135179 3 6 -0.000038550 -0.000422655 0.000215404 4 6 0.000040764 -0.000428955 0.000230074 5 6 0.000155658 -0.000541846 -0.000135380 6 6 -0.002519050 0.000944437 -0.000076005 7 1 0.000209823 0.000064846 -0.000018184 8 1 -0.000234860 -0.000130492 0.000154926 9 1 0.000233785 -0.000128688 0.000153375 10 1 -0.000452982 0.000178456 -0.000199503 11 1 -0.000210310 0.000065531 -0.000019976 12 1 0.000453997 0.000179927 -0.000200083 13 1 -0.000000979 -0.000026558 0.000033754 14 1 0.000010628 -0.000061906 0.000010416 15 1 -0.000008803 -0.000064706 0.000011899 16 1 -0.000000054 -0.000026675 0.000037625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519050 RMS 0.000586101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 8.77427 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.828442 -1.131779 0.199768 2 6 0 1.427209 -0.036169 -0.445413 3 6 0 0.791318 1.161084 0.212013 4 6 0 -0.790837 1.160817 0.212976 5 6 0 -1.427208 -0.035448 -0.445730 6 6 0 -1.828920 -1.131425 0.198537 7 1 0 2.249668 -1.985302 -0.324877 8 1 0 1.514651 -0.005368 -1.532669 9 1 0 -1.514681 -0.003579 -1.532952 10 1 0 -1.746542 -1.221330 1.280565 11 1 0 -2.250585 -1.984326 -0.326766 12 1 0 1.746105 -1.220775 1.281879 13 1 0 1.148262 2.077176 -0.273786 14 1 0 1.129978 1.210983 1.252838 15 1 0 -1.128297 1.208615 1.254289 16 1 0 -1.148602 2.077744 -0.270658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333270 0.000000 3 C 2.516545 1.506645 0.000000 4 C 3.480919 2.604992 1.582155 0.000000 5 C 3.495407 2.854418 2.605027 1.506622 0.000000 6 C 3.657362 3.495231 3.481583 2.516386 1.333274 7 H 1.086823 2.118983 3.509242 4.408177 4.163647 8 H 2.090121 1.091201 2.219850 3.118099 3.136379 9 H 3.930856 3.136642 3.117526 2.219917 1.091200 10 H 3.735860 3.802144 3.641212 2.779881 2.118580 11 H 4.200302 4.163600 4.408748 3.509147 2.119016 12 H 1.088882 2.118614 2.780195 3.640139 3.802571 13 H 3.314256 2.138573 1.096647 2.199263 3.335534 14 H 2.661831 2.127860 1.095672 2.184802 3.313295 15 H 3.915580 3.311961 2.184839 1.095671 2.127699 16 H 4.402855 3.336761 2.199211 1.096656 2.138656 6 7 8 9 10 6 C 0.000000 7 H 4.199756 0.000000 8 H 3.929955 2.432931 0.000000 9 H 2.090176 4.422330 3.029333 0.000000 10 H 1.088877 4.373876 4.475290 3.074500 0.000000 11 H 1.086823 4.500254 4.421253 2.433064 1.849253 12 H 3.736632 1.849254 3.074486 4.476334 3.492647 13 H 4.402479 4.209446 2.460897 3.606426 4.655753 14 H 3.918355 3.736191 3.063744 4.028648 3.767132 15 H 2.661066 4.909737 4.028159 3.063889 2.507498 16 H 3.313872 5.297125 3.609009 2.461566 3.694281 11 12 13 14 15 11 H 0.000000 12 H 4.375418 0.000000 13 H 5.296298 3.695130 0.000000 14 H 4.912571 2.508765 1.755336 0.000000 15 H 3.735524 3.763626 2.876132 2.258277 0.000000 16 H 4.209267 4.655097 2.296867 2.874760 1.755352 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8555979 2.6777904 1.9734552 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1164393442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599741929 A.U. after 10 cycles Convg = 0.7853D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.80D+01 4.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.29D+00 5.51D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.80D-02 5.54D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.95D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.94D-08 2.46D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.40D-11 7.94D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-14 1.62D-08. Inverted reduced A of dimension 262 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 0.002374213 0.000931400 -0.000087743 2 6 -0.000118227 -0.000552017 -0.000087965 3 6 -0.000035730 -0.000407976 0.000197071 4 6 0.000038097 -0.000414531 0.000213278 5 6 0.000114929 -0.000544694 -0.000088177 6 6 -0.002373542 0.000928288 -0.000102288 7 1 0.000201468 0.000063689 -0.000018097 8 1 -0.000211973 -0.000127674 0.000159506 9 1 0.000210544 -0.000125416 0.000157266 10 1 -0.000413972 0.000173998 -0.000200693 11 1 -0.000201965 0.000064507 -0.000020157 12 1 0.000415286 0.000175955 -0.000201965 13 1 -0.000001600 -0.000026829 0.000027906 14 1 0.000010921 -0.000054405 0.000009104 15 1 -0.000008920 -0.000057430 0.000010812 16 1 0.000000471 -0.000026867 0.000032143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002374213 RMS 0.000556126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 9.07695 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853522 -1.124487 0.198946 2 6 0 1.425125 -0.039444 -0.446608 3 6 0 0.790910 1.156861 0.213974 4 6 0 -0.790403 1.156524 0.215115 5 6 0 -1.425169 -0.038648 -0.446933 6 6 0 -1.853983 -1.124160 0.197563 7 1 0 2.274073 -1.977256 -0.327467 8 1 0 1.489817 -0.016443 -1.535650 9 1 0 -1.490039 -0.014365 -1.535935 10 1 0 -1.795613 -1.205757 1.281786 11 1 0 -2.275061 -1.976198 -0.329613 12 1 0 1.795343 -1.204976 1.283269 13 1 0 1.148120 2.073570 -0.270794 14 1 0 1.131144 1.204505 1.254405 15 1 0 -1.129208 1.201726 1.256120 16 1 0 -1.148611 2.074185 -0.267129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333260 0.000000 3 C 2.516727 1.506566 0.000000 4 C 3.491935 2.603224 1.581313 0.000000 5 C 3.513691 2.850294 2.603276 1.506543 0.000000 6 C 3.707505 3.513419 3.492676 2.516551 1.333264 7 H 1.086825 2.118967 3.509361 4.416558 4.178142 8 H 2.090183 1.091204 2.219526 3.104904 3.111743 9 H 3.927032 3.112144 3.104300 2.219605 1.091203 10 H 3.807274 3.836767 3.662279 2.780038 2.118453 11 H 4.248528 4.178047 4.417208 3.509257 2.119004 12 H 1.088862 2.118490 2.780387 3.661109 3.837398 13 H 3.308446 2.138333 1.096792 2.198852 3.333812 14 H 2.657071 2.127740 1.095686 2.185124 3.312811 15 H 3.927539 3.311254 2.185163 1.095684 2.127560 16 H 4.411523 3.335229 2.198792 1.096802 2.138428 6 7 8 9 10 6 C 0.000000 7 H 4.247855 0.000000 8 H 3.925820 2.433013 0.000000 9 H 2.090243 4.413828 2.979857 0.000000 10 H 1.088855 4.443788 4.488481 3.074467 0.000000 11 H 1.086825 4.549135 4.412422 2.433159 1.849340 12 H 3.808263 1.849343 3.074453 4.489900 3.590956 13 H 4.411060 4.204780 2.466733 3.594431 4.672264 14 H 3.930722 3.732587 3.066556 4.017741 3.791572 15 H 2.656236 4.918943 4.017114 3.066700 2.498146 16 H 3.308005 5.304016 3.597384 2.467485 3.684532 11 12 13 14 15 11 H 0.000000 12 H 4.445713 0.000000 13 H 5.303041 3.685495 0.000000 14 H 4.922216 2.499518 1.755505 0.000000 15 H 3.731853 3.787605 2.877116 2.260354 0.000000 16 H 4.204568 4.671563 2.296734 2.875533 1.755519 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8911499 2.6420639 1.9607025 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9195788072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600128986 A.U. after 10 cycles Convg = 0.8285D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.72D+01 4.74D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.13D+00 5.47D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.67D-02 5.50D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.83D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.84D-08 2.44D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.38D-11 7.82D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-14 1.59D-08. Inverted reduced A of dimension 262 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 0.002220177 0.000912252 -0.000108235 2 6 -0.000070703 -0.000549880 -0.000045164 3 6 -0.000033057 -0.000395345 0.000176937 4 6 0.000035596 -0.000402316 0.000195099 5 6 0.000066354 -0.000540367 -0.000045501 6 6 -0.002218664 0.000907955 -0.000124600 7 1 0.000193165 0.000062432 -0.000017475 8 1 -0.000187086 -0.000123168 0.000159985 9 1 0.000185328 -0.000120388 0.000156907 10 1 -0.000385131 0.000169475 -0.000196827 11 1 -0.000193652 0.000063407 -0.000019853 12 1 0.000386611 0.000171785 -0.000198816 13 1 -0.000002354 -0.000027068 0.000022608 14 1 0.000009608 -0.000049143 0.000007814 15 1 -0.000007294 -0.000052622 0.000009804 16 1 0.000001102 -0.000027008 0.000027315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220177 RMS 0.000524571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 9.37963 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878590 -1.116960 0.197966 2 6 0 1.423328 -0.042891 -0.447516 3 6 0 0.790519 1.152529 0.215832 4 6 0 -0.789979 1.152111 0.217188 5 6 0 -1.423435 -0.041996 -0.447855 6 6 0 -1.879022 -1.116669 0.196400 7 1 0 2.298803 -1.968945 -0.329988 8 1 0 1.465824 -0.027994 -1.537794 9 1 0 -1.466292 -0.025547 -1.538094 10 1 0 -1.844334 -1.189573 1.282245 11 1 0 -2.299870 -1.967788 -0.332446 12 1 0 1.844277 -1.188506 1.283920 13 1 0 1.147879 2.069737 -0.268208 14 1 0 1.132323 1.198349 1.255845 15 1 0 -1.130077 1.195071 1.257881 16 1 0 -1.148552 2.070416 -0.263887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333242 0.000000 3 C 2.516903 1.506489 0.000000 4 C 3.502900 2.601652 1.580498 0.000000 5 C 3.532138 2.846764 2.601723 1.506466 0.000000 6 C 3.757612 3.531734 3.503725 2.516706 1.333246 7 H 1.086827 2.118951 3.509479 4.425039 4.193100 8 H 2.090236 1.091208 2.219207 3.092128 3.088039 9 H 3.923432 3.088619 3.091491 2.219301 1.091205 10 H 3.878285 3.870991 3.683086 2.780196 2.118332 11 H 4.297065 4.192931 4.425776 3.509364 2.118993 12 H 1.088850 2.118373 2.780587 3.681808 3.871883 13 H 3.302468 2.138041 1.096938 2.198395 3.332168 14 H 2.652674 2.127629 1.095699 2.185450 3.312544 15 H 3.939668 3.310712 2.185490 1.095698 2.127423 16 H 4.419985 3.333820 2.198328 1.096948 2.138151 6 7 8 9 10 6 C 0.000000 7 H 4.296240 0.000000 8 H 3.921815 2.433094 0.000000 9 H 2.090302 4.405935 2.932117 0.000000 10 H 1.088842 4.513569 4.501003 3.074440 0.000000 11 H 1.086828 4.598674 4.404102 2.433256 1.849421 12 H 3.879538 1.849427 3.074425 4.502900 3.688612 13 H 4.419409 4.199929 2.472532 3.582837 4.688320 14 H 3.943340 3.729249 3.069131 4.007096 3.816196 15 H 2.651754 4.928443 4.006294 3.069271 2.489434 16 H 3.301964 5.310845 3.586241 2.473383 3.674529 11 12 13 14 15 11 H 0.000000 12 H 4.515958 0.000000 13 H 5.309680 3.675625 0.000000 14 H 4.932245 2.490933 1.755648 0.000000 15 H 3.728436 3.811680 2.878033 2.262404 0.000000 16 H 4.199682 4.687570 2.296435 2.876192 1.755662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9289323 2.6066037 1.9477147 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7242494009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600493279 A.U. after 10 cycles Convg = 0.7201D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.64D+01 4.71D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.98D+00 5.41D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D-02 5.45D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.70D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.73D-08 2.41D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.36D-11 7.69D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-14 1.55D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 60.05 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 0.002080974 0.000891205 -0.000119254 2 6 -0.000031083 -0.000544619 -0.000010506 3 6 -0.000028917 -0.000380631 0.000158557 4 6 0.000031769 -0.000388420 0.000179598 5 6 0.000025820 -0.000532685 -0.000011181 6 6 -0.002079024 0.000885795 -0.000137741 7 1 0.000184250 0.000061065 -0.000017031 8 1 -0.000165449 -0.000119636 0.000161267 9 1 0.000163462 -0.000116293 0.000157272 10 1 -0.000350028 0.000163151 -0.000198533 11 1 -0.000184751 0.000062231 -0.000019782 12 1 0.000351739 0.000165792 -0.000201187 13 1 -0.000003003 -0.000027040 0.000018389 14 1 0.000008683 -0.000044477 0.000006945 15 1 -0.000005991 -0.000048568 0.000009344 16 1 0.000001550 -0.000026871 0.000023841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080974 RMS 0.000495780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 9.68231 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903689 -1.109187 0.196828 2 6 0 1.421851 -0.046501 -0.448157 3 6 0 0.790140 1.148072 0.217601 4 6 0 -0.789560 1.147553 0.219228 5 6 0 -1.422038 -0.045475 -0.448515 6 6 0 -1.904082 -1.108940 0.195040 7 1 0 2.323990 -1.960313 -0.332445 8 1 0 1.442827 -0.039942 -1.539140 9 1 0 -1.443608 -0.037021 -1.539471 10 1 0 -1.892300 -1.172939 1.281915 11 1 0 -2.325151 -1.959030 -0.335289 12 1 0 1.892515 -1.171514 1.283816 13 1 0 1.147542 2.065677 -0.265981 14 1 0 1.133514 1.192462 1.257174 15 1 0 -1.130877 1.188550 1.259616 16 1 0 -1.148443 2.066444 -0.260827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333219 0.000000 3 C 2.517069 1.506418 0.000000 4 C 3.513825 2.600290 1.579702 0.000000 5 C 3.550832 2.843890 2.600385 1.506395 0.000000 6 C 3.807771 3.550255 3.514747 2.516844 1.333224 7 H 1.086830 2.118943 3.509601 4.433663 4.208658 8 H 2.090278 1.091205 2.218900 3.079863 3.065444 9 H 3.920290 3.066254 3.079185 2.219013 1.091202 10 H 3.948545 3.904563 3.703423 2.780291 2.118186 11 H 4.346086 4.208388 4.434502 3.509471 2.118991 12 H 1.088831 2.118233 2.780742 3.702020 3.905791 13 H 3.296318 2.137693 1.097081 2.197896 3.330620 14 H 2.648602 2.127515 1.095714 2.185764 3.312509 15 H 3.951924 3.310326 2.185805 1.095712 2.127276 16 H 4.428271 3.332573 2.197819 1.097092 2.137822 6 7 8 9 10 6 C 0.000000 7 H 4.345074 0.000000 8 H 3.918155 2.433184 0.000000 9 H 2.090353 4.398950 2.886437 0.000000 10 H 1.088822 4.582927 4.512772 3.074387 0.000000 11 H 1.086831 4.649142 4.396568 2.433370 1.849500 12 H 3.950127 1.849507 3.074372 4.515280 3.784816 13 H 4.427544 4.194883 2.478258 3.571719 4.703749 14 H 3.956207 3.726139 3.071461 3.996801 3.840740 15 H 2.647570 4.938229 3.995770 3.071598 2.481308 16 H 3.295735 5.317677 3.575699 2.479238 3.664284 11 12 13 14 15 11 H 0.000000 12 H 4.585890 0.000000 13 H 5.316264 3.665551 0.000000 14 H 4.942692 2.482978 1.755763 0.000000 15 H 3.725221 3.835543 2.878888 2.264396 0.000000 16 H 4.194595 4.702949 2.295991 2.876717 1.755777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9690651 2.5713568 1.9344774 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5297219664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600833494 A.U. after 10 cycles Convg = 0.6750D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.56D+01 4.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.81D+00 5.36D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.41D-02 5.40D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.63D-08 2.37D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.32D-11 7.53D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-14 1.50D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 60.15 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 0.001932283 0.000863887 -0.000132237 2 6 0.000010636 -0.000534044 0.000020683 3 6 -0.000024881 -0.000364379 0.000140851 4 6 0.000028268 -0.000373429 0.000165888 5 6 -0.000016851 -0.000519220 0.000019499 6 6 -0.001930028 0.000857330 -0.000153532 7 1 0.000174946 0.000059596 -0.000016698 8 1 -0.000141524 -0.000114310 0.000160095 9 1 0.000139308 -0.000110260 0.000154971 10 1 -0.000308095 0.000152436 -0.000193723 11 1 -0.000175482 0.000061037 -0.000019904 12 1 0.000310071 0.000155626 -0.000197177 13 1 -0.000003531 -0.000026614 0.000014775 14 1 0.000008810 -0.000038274 0.000006134 15 1 -0.000005718 -0.000043065 0.000009094 16 1 0.000001788 -0.000026319 0.000021281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932283 RMS 0.000464631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 9.98499 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.928890 -1.101172 0.195531 2 6 0 1.420812 -0.050245 -0.448531 3 6 0 0.789776 1.143462 0.219282 4 6 0 -0.789144 1.142816 0.221264 5 6 0 -1.421106 -0.049042 -0.448921 6 6 0 -1.929231 -1.100982 0.193460 7 1 0 2.349902 -1.951246 -0.334873 8 1 0 1.421250 -0.052105 -1.539721 9 1 0 -1.422442 -0.048551 -1.540107 10 1 0 -1.939102 -1.156150 1.280809 11 1 0 -2.351182 -1.949798 -0.338213 12 1 0 1.939678 -1.154255 1.282987 13 1 0 1.147077 2.061372 -0.264117 14 1 0 1.134739 1.186877 1.258389 15 1 0 -1.131594 1.182138 1.261361 16 1 0 -1.148271 2.062261 -0.257875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333194 0.000000 3 C 2.517246 1.506359 0.000000 4 C 3.524749 2.599217 1.578922 0.000000 5 C 3.569982 2.841919 2.599339 1.506336 0.000000 6 C 3.858122 3.569172 3.525790 2.516983 1.333200 7 H 1.086833 2.118945 3.509744 4.442536 4.225150 8 H 2.090296 1.091192 2.218611 3.068347 3.044478 9 H 3.918147 3.045593 3.067614 2.218750 1.091188 10 H 4.017738 3.937343 3.723148 2.780339 2.118011 11 H 4.395914 4.224738 4.443498 3.509593 2.119003 12 H 1.088804 2.118069 2.780872 3.721595 3.939019 13 H 3.290014 2.137257 1.097223 2.197337 3.329198 14 H 2.644903 2.127413 1.095732 2.186069 3.312816 15 H 3.964349 3.310178 2.186113 1.095728 2.127131 16 H 4.436417 3.331549 2.197247 1.097235 2.137413 6 7 8 9 10 6 C 0.000000 7 H 4.394663 0.000000 8 H 3.915327 2.433267 0.000000 9 H 2.090383 4.393565 2.843695 0.000000 10 H 1.088792 4.651684 4.523967 3.074293 0.000000 11 H 1.086834 4.701085 4.390456 2.433484 1.849573 12 H 4.019747 1.849581 3.074278 4.527284 3.878782 13 H 4.435485 4.189618 2.483772 3.561230 4.718447 14 H 3.969419 3.723294 3.073530 3.987110 3.865072 15 H 2.643723 4.948422 3.985780 3.073665 2.473871 16 H 3.289332 5.324601 3.565966 2.484918 3.653920 11 12 13 14 15 11 H 0.000000 12 H 4.655390 0.000000 13 H 5.322855 3.655408 0.000000 14 H 4.953737 2.475769 1.755825 0.000000 15 H 3.722238 3.859005 2.879666 2.266341 0.000000 16 H 4.189280 4.717590 2.295356 2.877063 1.755840 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0116498 2.5361327 1.9208890 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3326165421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601147114 A.U. after 10 cycles Convg = 0.7637D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.48D+01 4.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.65D+00 5.30D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.27D-02 5.34D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.44D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.52D-08 2.33D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.29D-11 7.33D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-14 1.48D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.25 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 0.001763241 0.000823525 -0.000144845 2 6 0.000058254 -0.000514528 0.000050188 3 6 -0.000020824 -0.000345470 0.000122977 4 6 0.000024880 -0.000356234 0.000153218 5 6 -0.000065707 -0.000495776 0.000048306 6 6 -0.001760551 0.000815268 -0.000170048 7 1 0.000163885 0.000058096 -0.000016651 8 1 -0.000114956 -0.000106408 0.000153814 9 1 0.000112412 -0.000101389 0.000147170 10 1 -0.000275397 0.000139881 -0.000181553 11 1 -0.000164446 0.000059926 -0.000020452 12 1 0.000277691 0.000143988 -0.000186337 13 1 -0.000004103 -0.000025853 0.000011259 14 1 0.000008566 -0.000031947 0.000005054 15 1 -0.000004933 -0.000037690 0.000008773 16 1 0.000001989 -0.000025389 0.000019127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763241 RMS 0.000428905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 10.28767 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954162 -1.092965 0.194069 2 6 0 1.420258 -0.054099 -0.448625 3 6 0 0.789442 1.138721 0.220875 4 6 0 -0.788744 1.137909 0.223329 5 6 0 -1.420700 -0.052650 -0.449061 6 6 0 -1.954430 -1.092852 0.191629 7 1 0 2.376408 -1.941766 -0.337400 8 1 0 1.401134 -0.064452 -1.539583 9 1 0 -1.402886 -0.060033 -1.540059 10 1 0 -1.985027 -1.139340 1.278972 11 1 0 -2.377843 -1.940098 -0.341394 12 1 0 1.986101 -1.136800 1.281500 13 1 0 1.146454 2.056842 -0.262652 14 1 0 1.136015 1.181666 1.259488 15 1 0 -1.132195 1.175827 1.263169 16 1 0 -1.148037 2.057901 -0.254954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333174 0.000000 3 C 2.517481 1.506313 0.000000 4 C 3.535702 2.598479 1.578188 0.000000 5 C 3.589647 2.840958 2.598636 1.506290 0.000000 6 C 3.908593 3.588516 3.536892 2.517166 1.333180 7 H 1.086837 2.118934 3.509919 4.451629 4.242553 8 H 2.090271 1.091175 2.218334 3.057629 3.025248 9 H 3.917132 3.026781 3.056829 2.218507 1.091169 10 H 4.086120 3.969673 3.742567 2.780529 2.117889 11 H 4.446417 4.241940 4.452748 3.509740 2.119003 12 H 1.088782 2.117959 2.781170 3.740827 3.971965 13 H 3.283636 2.136733 1.097362 2.196726 3.327910 14 H 2.641672 2.127337 1.095752 2.186375 3.313528 15 H 3.976932 3.310283 2.186422 1.095748 2.126998 16 H 4.444459 3.330795 2.196618 1.097375 2.136926 6 7 8 9 10 6 C 0.000000 7 H 4.444849 0.000000 8 H 3.913376 2.433252 0.000000 9 H 2.090373 4.389803 2.804023 0.000000 10 H 1.088766 4.720028 4.534944 3.074203 0.000000 11 H 1.086839 4.754253 4.385700 2.433512 1.849623 12 H 4.088708 1.849634 3.074187 4.539366 3.971129 13 H 4.443244 4.184165 2.489036 3.551346 4.732690 14 H 3.983039 3.720814 3.075370 3.978102 3.889518 15 H 2.640298 4.958982 3.976363 3.075502 2.467300 16 H 3.282827 5.331590 3.557095 2.490399 3.643602 11 12 13 14 15 11 H 0.000000 12 H 4.724730 0.000000 13 H 5.329389 3.645375 0.000000 14 H 4.965423 2.469497 1.755834 0.000000 15 H 3.719576 3.882312 2.880375 2.268220 0.000000 16 H 4.183765 4.731767 2.294504 2.877188 1.755849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0565091 2.5009386 1.9069163 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1301928197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601434159 A.U. after 10 cycles Convg = 0.9076D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.39D+01 4.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.49D+00 5.24D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.14D-02 5.28D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.31D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.41D-08 2.28D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.25D-11 7.10D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-14 1.51D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.35 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 0.001602158 0.000778956 -0.000149389 2 6 0.000101059 -0.000491664 0.000073088 3 6 -0.000016251 -0.000324602 0.000106441 4 6 0.000021132 -0.000337742 0.000143731 5 6 -0.000110220 -0.000467490 0.000070428 6 6 -0.001598758 0.000767990 -0.000180007 7 1 0.000151594 0.000056404 -0.000016789 8 1 -0.000091952 -0.000099100 0.000147147 9 1 0.000088929 -0.000092740 0.000138300 10 1 -0.000244264 0.000128437 -0.000171305 11 1 -0.000152156 0.000058794 -0.000021377 12 1 0.000246904 0.000133691 -0.000178084 13 1 -0.000004692 -0.000024960 0.000007903 14 1 0.000007568 -0.000027261 0.000003770 15 1 -0.000003117 -0.000034464 0.000008551 16 1 0.000002065 -0.000024248 0.000017592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602158 RMS 0.000394444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 10.59035 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979485 -1.084564 0.192478 2 6 0 1.420196 -0.058059 -0.448468 3 6 0 0.789148 1.133851 0.222359 4 6 0 -0.788360 1.132814 0.225463 5 6 0 -1.420845 -0.056265 -0.448970 6 6 0 -1.979644 -1.084563 0.189543 7 1 0 2.403388 -1.931914 -0.339996 8 1 0 1.382414 -0.077024 -1.538802 9 1 0 -1.384947 -0.071398 -1.539419 10 1 0 -2.030073 -1.122533 1.276453 11 1 0 -2.405026 -1.929946 -0.344879 12 1 0 2.031845 -1.119088 1.279432 13 1 0 1.145658 2.052102 -0.261599 14 1 0 1.137351 1.176809 1.260449 15 1 0 -1.132604 1.169445 1.265109 16 1 0 -1.147776 2.053405 -0.251889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333165 0.000000 3 C 2.517768 1.506279 0.000000 4 C 3.546663 2.598091 1.577511 0.000000 5 C 3.609861 2.841041 2.598293 1.506256 0.000000 6 C 3.959130 3.608279 3.548048 2.517381 1.333174 7 H 1.086842 2.118907 3.510118 4.460892 4.260832 8 H 2.090206 1.091153 2.218078 3.047720 3.007728 9 H 3.917317 3.009847 3.046831 2.218300 1.091145 10 H 4.153672 4.001601 3.761701 2.780831 2.117823 11 H 4.497483 4.259931 4.462214 3.509900 2.118992 12 H 1.088763 2.117909 2.781624 3.759717 4.004752 13 H 3.277214 2.136134 1.097498 2.196075 3.326749 14 H 2.638856 2.127275 1.095774 2.186662 3.314657 15 H 3.989510 3.310574 2.186716 1.095769 2.126856 16 H 4.452423 3.330376 2.195944 1.097512 2.136379 6 7 8 9 10 6 C 0.000000 7 H 4.495485 0.000000 8 H 3.912256 2.433134 0.000000 9 H 2.090329 4.387667 2.767368 0.000000 10 H 1.088742 4.787858 4.545747 3.074119 0.000000 11 H 1.086843 4.808417 4.382177 2.433451 1.849655 12 H 4.157054 1.849670 3.074102 4.551709 4.061921 13 H 4.450810 4.178567 2.494089 3.542039 4.746492 14 H 3.997036 3.718660 3.077005 3.969795 3.914052 15 H 2.637209 4.969711 3.967482 3.077133 2.461452 16 H 3.276234 5.338661 3.549188 2.495751 3.633299 11 12 13 14 15 11 H 0.000000 12 H 4.793924 0.000000 13 H 5.335822 3.635458 0.000000 14 H 4.977694 2.464067 1.755802 0.000000 15 H 3.717169 3.905295 2.881041 2.269971 0.000000 16 H 4.178087 4.745488 2.293455 2.877046 1.755818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1036366 2.4658255 1.8925973 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9221172935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601696169 A.U. after 11 cycles Convg = 0.4032D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.31D+01 4.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.33D+00 5.18D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.01D-02 5.22D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.19D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.31D-08 2.22D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.21D-11 7.23D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-14 1.54D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.45 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 0.001451513 0.000736919 -0.000148470 2 6 0.000136587 -0.000469972 0.000089900 3 6 -0.000011692 -0.000304207 0.000089821 4 6 0.000017671 -0.000321060 0.000137296 5 6 -0.000147864 -0.000438121 0.000086189 6 6 -0.001447302 0.000722078 -0.000186668 7 1 0.000139318 0.000054432 -0.000016383 8 1 -0.000072773 -0.000092735 0.000140650 9 1 0.000069152 -0.000084537 0.000128682 10 1 -0.000213881 0.000118185 -0.000161045 11 1 -0.000139916 0.000057583 -0.000022071 12 1 0.000216905 0.000125026 -0.000170606 13 1 -0.000005288 -0.000024058 0.000004762 14 1 0.000006506 -0.000023567 0.000002254 15 1 -0.000000865 -0.000032932 0.000008564 16 1 0.000001930 -0.000023033 0.000017125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451513 RMS 0.000362388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 10.89303 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004831 -1.075943 0.190829 2 6 0 1.420606 -0.062142 -0.448102 3 6 0 0.788899 1.128851 0.223678 4 6 0 -0.787984 1.127491 0.227714 5 6 0 -1.421549 -0.059854 -0.448704 6 6 0 -2.004835 -1.076104 0.187207 7 1 0 2.430760 -1.921730 -0.342519 8 1 0 1.364998 -0.089923 -1.537456 9 1 0 -1.368639 -0.082566 -1.538298 10 1 0 -2.074120 -1.105716 1.273316 11 1 0 -2.432683 -1.919339 -0.348647 12 1 0 2.076887 -1.100970 1.276899 13 1 0 1.144656 2.047149 -0.261047 14 1 0 1.138793 1.172312 1.261201 15 1 0 -1.132721 1.162750 1.267264 16 1 0 -1.147545 2.048803 -0.248446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333170 0.000000 3 C 2.518072 1.506256 0.000000 4 C 3.557568 2.598042 1.576888 0.000000 5 C 3.630636 2.842157 2.598306 1.506232 0.000000 6 C 4.009667 3.628413 3.559228 2.517578 1.333180 7 H 1.086845 2.118874 3.510318 4.470260 4.279970 8 H 2.090117 1.091126 2.217858 3.038626 2.991844 9 H 3.918798 2.994801 3.037607 2.218152 1.091114 10 H 4.220249 4.033043 3.780464 2.781123 2.117788 11 H 4.549052 4.278657 4.471868 3.510043 2.118982 12 H 1.088746 2.117899 2.782137 3.778135 4.037410 13 H 3.270748 2.135474 1.097630 2.195394 3.325671 14 H 2.636355 2.127208 1.095796 2.186909 3.316227 15 H 4.001836 3.310940 2.186972 1.095788 2.126671 16 H 4.460322 3.330369 2.195228 1.097647 2.135794 6 7 8 9 10 6 C 0.000000 7 H 4.546448 0.000000 8 H 3.911877 2.432949 0.000000 9 H 2.090270 4.387236 2.733647 0.000000 10 H 1.088719 4.854971 4.556293 3.074038 0.000000 11 H 1.086848 4.863447 4.379772 2.433350 1.849679 12 H 4.224748 1.849700 3.074019 4.564442 4.151011 13 H 4.458131 4.172853 2.498970 3.533230 4.759763 14 H 4.011388 3.716745 3.078455 3.962213 3.938575 15 H 2.634307 4.980343 3.959071 3.078579 2.456055 16 H 3.269524 5.345863 3.542396 2.501068 3.622884 11 12 13 14 15 11 H 0.000000 12 H 4.862957 0.000000 13 H 5.342102 3.625601 0.000000 14 H 4.990527 2.459283 1.755737 0.000000 15 H 3.714881 3.927608 2.881726 2.271543 0.000000 16 H 4.172262 4.758646 2.292237 2.876563 1.755758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1531370 2.4308667 1.8780067 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7094199643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758245. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601934722 A.U. after 10 cycles Convg = 0.8683D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.22D+01 4.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.17D+00 5.12D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.89D-02 5.16D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.07D-05 9.80D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.22D-08 2.21D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.16D-11 7.37D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-14 1.57D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.55 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 0.001306004 0.000698035 -0.000142563 2 6 0.000164030 -0.000450890 0.000102517 3 6 -0.000007393 -0.000283775 0.000070921 4 6 0.000015296 -0.000306210 0.000133824 5 6 -0.000178252 -0.000408276 0.000097294 6 6 -0.001301147 0.000677416 -0.000191861 7 1 0.000127343 0.000051944 -0.000015090 8 1 -0.000056678 -0.000087250 0.000134793 9 1 0.000052344 -0.000076375 0.000118137 10 1 -0.000185878 0.000108458 -0.000150319 11 1 -0.000127955 0.000056403 -0.000022355 12 1 0.000189421 0.000117446 -0.000163838 13 1 -0.000006020 -0.000023251 0.000001454 14 1 0.000005939 -0.000019633 0.000000348 15 1 0.000001411 -0.000032227 0.000008892 16 1 0.000001535 -0.000021816 0.000017847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306004 RMS 0.000331887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 11.19571 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030166 -1.067072 0.189219 2 6 0 1.421423 -0.066401 -0.447550 3 6 0 0.788701 1.123749 0.224730 4 6 0 -0.787598 1.121900 0.230159 5 6 0 -1.422796 -0.063379 -0.448305 6 6 0 -2.029946 -1.067478 0.184603 7 1 0 2.458410 -1.911276 -0.344788 8 1 0 1.348672 -0.103353 -1.535591 9 1 0 -1.353934 -0.093423 -1.536795 10 1 0 -2.117074 -1.088919 1.269594 11 1 0 -2.460760 -1.908259 -0.352735 12 1 0 2.121294 -1.082243 1.274024 13 1 0 1.143378 2.041951 -0.261258 14 1 0 1.140462 1.168345 1.261595 15 1 0 -1.132414 1.155474 1.269758 16 1 0 -1.147427 2.044129 -0.244327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333186 0.000000 3 C 2.518371 1.506238 0.000000 4 C 3.568342 2.598292 1.576309 0.000000 5 C 3.651956 2.844221 2.598647 1.506213 0.000000 6 C 4.060115 3.648797 3.570413 2.517713 1.333198 7 H 1.086847 2.118836 3.510506 4.479653 4.299907 8 H 2.090013 1.091096 2.217673 3.030308 2.977386 9 H 3.921638 2.981575 3.029085 2.218078 1.091080 10 H 4.285708 4.063876 3.798838 2.781305 2.117765 11 H 4.601057 4.297997 4.481689 3.510143 2.118982 12 H 1.088732 2.117917 2.782665 3.795992 4.070022 13 H 3.264253 2.134751 1.097760 2.194688 3.324553 14 H 2.634132 2.127137 1.095817 2.187106 3.318312 15 H 4.013625 3.311225 2.187184 1.095807 2.126421 16 H 4.468179 3.330860 2.194471 1.097780 2.135188 6 7 8 9 10 6 C 0.000000 7 H 4.597563 0.000000 8 H 3.911990 2.432718 0.000000 9 H 2.090211 4.388558 2.702625 0.000000 10 H 1.088695 4.921133 4.566377 3.073957 0.000000 11 H 1.086852 4.919177 4.378197 2.433247 1.849699 12 H 4.291835 1.849729 3.073940 4.577737 4.238376 13 H 4.465124 4.167048 2.503677 3.524682 4.772464 14 H 4.026202 3.715039 3.079742 3.955383 3.963187 15 H 2.631471 4.990564 3.951002 3.079863 2.450889 16 H 3.262655 5.353259 3.536884 2.506441 3.612225 11 12 13 14 15 11 H 0.000000 12 H 4.931924 0.000000 13 H 5.348116 3.615799 0.000000 14 H 5.004034 2.455062 1.755642 0.000000 15 H 3.712607 3.948925 2.882548 2.272927 0.000000 16 H 4.166290 4.771177 2.290869 2.875628 1.755673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2050790 2.3961808 1.8632334 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4937495961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758391. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602150760 A.U. after 10 cycles Convg = 0.8865D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.14D+01 4.46D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.01D+00 5.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.76D-02 5.10D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.95D-05 9.43D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.12D-08 2.21D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-11 7.50D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-14 1.59D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.65 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 0.001162577 0.000661194 -0.000131663 2 6 0.000182525 -0.000435898 0.000112858 3 6 -0.000002985 -0.000260458 0.000048021 4 6 0.000013835 -0.000291827 0.000134535 5 6 -0.000200645 -0.000376802 0.000105277 6 6 -0.001157278 0.000632068 -0.000197976 7 1 0.000115364 0.000048708 -0.000012890 8 1 -0.000043259 -0.000082749 0.000130875 9 1 0.000037984 -0.000067886 0.000106942 10 1 -0.000157671 0.000097687 -0.000138833 11 1 -0.000116064 0.000055162 -0.000022583 12 1 0.000161805 0.000109961 -0.000158800 13 1 -0.000007058 -0.000022609 -0.000002685 14 1 0.000006359 -0.000014202 -0.000002516 15 1 0.000003626 -0.000031747 0.000009488 16 1 0.000000885 -0.000020601 0.000019950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162577 RMS 0.000302187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 11.49839 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055471 -1.057921 0.187784 2 6 0 1.422562 -0.070925 -0.446806 3 6 0 0.788572 1.118610 0.225332 4 6 0 -0.787171 1.115981 0.232957 5 6 0 -1.424593 -0.066759 -0.447808 6 6 0 -2.054919 -1.058706 0.181645 7 1 0 2.486251 -1.900627 -0.346552 8 1 0 1.333206 -0.117613 -1.533205 9 1 0 -1.340958 -0.103658 -1.535012 10 1 0 -2.158637 -1.072394 1.265273 11 1 0 -2.489291 -1.896623 -0.357308 12 1 0 2.165086 -1.062708 1.270962 13 1 0 1.141677 2.036436 -0.262794 14 1 0 1.142612 1.165343 1.261351 15 1 0 -1.131449 1.147222 1.272826 16 1 0 -1.147560 2.039432 -0.239025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333207 0.000000 3 C 2.518676 1.506223 0.000000 4 C 3.578897 2.598796 1.575763 0.000000 5 C 3.673857 2.847158 2.599292 1.506195 0.000000 6 C 4.110395 3.669269 3.581627 2.517753 1.333222 7 H 1.086849 2.118795 3.510692 4.488991 4.320651 8 H 2.089892 1.091066 2.217504 3.022760 2.964140 9 H 3.926114 2.970236 3.021200 2.218088 1.091040 10 H 4.349701 4.093793 3.816807 2.781291 2.117727 11 H 4.653537 4.317844 4.491713 3.510187 2.119003 12 H 1.088721 2.117949 2.783214 3.813130 4.102668 13 H 3.257773 2.133946 1.097886 2.193960 3.323161 14 H 2.632254 2.127095 1.095839 2.187256 3.321120 15 H 4.024479 3.311192 2.187360 1.095824 2.126092 16 H 4.476066 3.332012 2.193660 1.097911 2.134568 6 7 8 9 10 6 C 0.000000 7 H 4.648662 0.000000 8 H 3.912258 2.432446 0.000000 9 H 2.090160 4.391931 2.674201 0.000000 10 H 1.088666 4.985874 4.575593 3.073864 0.000000 11 H 1.086855 4.975556 4.377110 2.433183 1.849717 12 H 4.358334 1.849759 3.073855 4.591907 4.323738 13 H 4.471650 4.161172 2.508097 3.515966 4.784546 14 H 4.041827 3.713609 3.080883 3.949446 3.988198 15 H 2.628610 4.999953 3.943113 3.080998 2.445785 16 H 3.255567 5.360989 3.532979 2.511935 3.601201 11 12 13 14 15 11 H 0.000000 12 H 5.000990 0.000000 13 H 5.353673 3.606171 0.000000 14 H 5.018606 2.451481 1.755511 0.000000 15 H 3.710265 3.968745 2.883736 2.274162 0.000000 16 H 4.160139 4.782986 2.289362 2.874029 1.755560 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2594803 2.3618747 1.8483483 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2763908465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758537. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602344187 A.U. after 10 cycles Convg = 0.8779D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.05D+01 4.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.85D+00 4.99D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.64D-02 5.03D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.84D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.03D-08 2.21D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.07D-11 7.62D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-14 1.62D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.75 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 0.001014826 0.000623439 -0.000115374 2 6 0.000192947 -0.000424914 0.000121706 3 6 0.000002161 -0.000230961 0.000018272 4 6 0.000013746 -0.000276882 0.000142699 5 6 -0.000216985 -0.000339301 0.000110383 6 6 -0.001009397 0.000580587 -0.000208706 7 1 0.000102710 0.000044407 -0.000009630 8 1 -0.000031561 -0.000078971 0.000129604 9 1 0.000025017 -0.000057715 0.000093434 10 1 -0.000129624 0.000084762 -0.000123717 11 1 -0.000103449 0.000054335 -0.000023139 12 1 0.000134386 0.000102569 -0.000154498 13 1 -0.000008876 -0.000022597 -0.000008335 14 1 0.000007611 -0.000006871 -0.000007353 15 1 0.000006506 -0.000032275 0.000010357 16 1 -0.000000017 -0.000019612 0.000024295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014826 RMS 0.000271857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 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 = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 11.80105 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080695 -1.048467 0.186757 2 6 0 1.423890 -0.075878 -0.445840 3 6 0 0.788555 1.113578 0.225136 4 6 0 -0.786642 1.109624 0.236461 5 6 0 -1.427004 -0.069799 -0.447259 6 6 0 -2.079617 -1.049876 0.178117 7 1 0 2.514071 -1.889959 -0.347394 8 1 0 1.318216 -0.133260 -1.530233 9 1 0 -1.330081 -0.112565 -1.533098 10 1 0 -2.198282 -1.056735 1.260238 11 1 0 -2.518301 -1.884279 -0.362804 12 1 0 2.208403 -1.042011 1.267939 13 1 0 1.139242 2.030470 -0.266757 14 1 0 1.145743 1.164188 1.259919 15 1 0 -1.129333 1.137188 1.276978 16 1 0 -1.148219 2.034836 -0.231456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333230 0.000000 3 C 2.519035 1.506209 0.000000 4 C 3.589073 2.599500 1.575242 0.000000 5 C 3.696447 2.850901 2.600230 1.506178 0.000000 6 C 4.160322 3.689520 3.592932 2.517663 1.333249 7 H 1.086849 2.118744 3.510902 4.498120 4.342237 8 H 2.089745 1.091040 2.217311 3.016023 2.951795 9 H 3.932837 2.961053 3.013874 2.218200 1.090995 10 H 4.411585 4.122246 3.834435 2.780999 2.117655 11 H 4.706524 4.337981 4.502012 3.510158 2.119056 12 H 1.088717 2.117997 2.783877 3.829331 4.135612 13 H 3.251440 2.133025 1.098012 2.193220 3.321043 14 H 2.630904 2.127144 1.095865 2.187363 3.325088 15 H 4.033603 3.310375 2.187516 1.095844 2.125658 16 H 4.484144 3.334189 2.192780 1.098045 2.133959 6 7 8 9 10 6 C 0.000000 7 H 4.699347 0.000000 8 H 3.912022 2.432112 0.000000 9 H 2.090123 4.398014 2.648380 0.000000 10 H 1.088630 5.048268 4.583154 3.073753 0.000000 11 H 1.086861 5.032398 4.375822 2.433192 1.849732 12 H 4.424352 1.849796 3.073764 4.607662 4.406717 13 H 4.477444 4.155288 2.511998 3.506249 4.796000 14 H 4.058981 3.712626 3.081894 3.944712 4.014350 15 H 2.625602 5.007654 3.935095 3.081999 2.440539 16 H 3.248185 5.369341 3.531397 2.517673 3.589651 11 12 13 14 15 11 H 0.000000 12 H 5.070549 0.000000 13 H 5.358368 3.597018 0.000000 14 H 5.035037 2.448801 1.755342 0.000000 15 H 3.707746 3.986161 2.885742 2.275301 0.000000 16 H 4.153774 4.793964 2.287738 2.871322 1.755421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3161794 2.3281125 1.8334389 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0585555067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758683. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602514918 A.U. after 10 cycles Convg = 0.8464D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.96D+01 4.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.70D+00 4.93D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.96D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.72D-05 8.65D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.94D-08 2.20D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D-11 7.72D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-14 1.64D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.84 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 0.000862709 0.000585121 -0.000088192 2 6 0.000194855 -0.000420407 0.000128508 3 6 0.000008951 -0.000191599 -0.000023048 4 6 0.000015682 -0.000262614 0.000165983 5 6 -0.000228692 -0.000288599 0.000110749 6 6 -0.000857423 0.000517669 -0.000227387 7 1 0.000088951 0.000038507 -0.000004722 8 1 -0.000021631 -0.000076726 0.000133767 9 1 0.000013303 -0.000044433 0.000075416 10 1 -0.000106262 0.000069558 -0.000103602 11 1 -0.000089438 0.000054849 -0.000024546 12 1 0.000111537 0.000097099 -0.000154117 13 1 -0.000012701 -0.000024851 -0.000016208 14 1 0.000009115 0.000002605 -0.000016871 15 1 0.000011900 -0.000036138 0.000010894 16 1 -0.000000856 -0.000020041 0.000033378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862709 RMS 0.000241201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 = 0.30258 NET REACTION COORDINATE UP TO THIS POINT = 12.10363 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.105594 -1.038718 0.186578 2 6 0 1.425096 -0.081568 -0.444566 3 6 0 0.788736 1.108996 0.223439 4 6 0 -0.785897 1.102651 0.241397 5 6 0 -1.430127 -0.072070 -0.446739 6 6 0 -2.103599 -1.041239 0.173561 7 1 0 2.541114 -1.879779 -0.346505 8 1 0 1.302812 -0.151456 -1.526466 9 1 0 -1.321975 -0.118705 -1.531310 10 1 0 -2.235070 -1.043140 1.254179 11 1 0 -2.547504 -1.871067 -0.370150 12 1 0 2.251689 -1.019393 1.265295 13 1 0 1.135440 2.023834 -0.275353 14 1 0 1.150840 1.166672 1.256186 15 1 0 -1.125026 1.123707 1.283266 16 1 0 -1.149969 2.030651 -0.219357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333250 0.000000 3 C 2.519554 1.506197 0.000000 4 C 3.598498 2.600271 1.574748 0.000000 5 C 3.719787 2.855239 2.601424 1.506165 0.000000 6 C 4.209213 3.708737 3.604386 2.517380 1.333275 7 H 1.086848 2.118650 3.511189 4.506609 4.364472 8 H 2.089549 1.091030 2.217021 3.010121 2.939569 9 H 3.942815 2.954453 3.006907 2.218463 1.090947 10 H 4.470028 4.148152 3.851950 2.780332 2.117553 11 H 4.759629 4.357682 4.512607 3.510021 2.119148 12 H 1.088737 2.118112 2.784913 3.844265 4.169443 13 H 3.245583 2.131960 1.098147 2.192520 3.317276 14 H 2.630469 2.127411 1.095908 2.187430 3.331040 15 H 4.039271 3.307750 2.187678 1.095875 2.125061 16 H 4.492716 3.338136 2.191824 1.098192 2.133454 6 7 8 9 10 6 C 0.000000 7 H 4.748365 0.000000 8 H 3.909659 2.431626 0.000000 9 H 2.090116 4.407789 2.624996 0.000000 10 H 1.088588 5.106280 4.587341 3.073640 0.000000 11 H 1.086871 5.088680 4.372534 2.433307 1.849736 12 H 4.490088 1.849846 3.073698 4.626372 4.486836 13 H 4.481915 4.149600 2.514992 3.493822 4.806884 14 H 4.079010 3.712459 3.082809 3.941719 4.043224 15 H 2.622220 5.011753 3.926198 3.082890 2.434804 16 H 3.240417 5.378822 3.533590 2.523992 3.577281 11 12 13 14 15 11 H 0.000000 12 H 5.141234 0.000000 13 H 5.361279 3.588990 0.000000 14 H 5.054758 2.447618 1.755157 0.000000 15 H 3.704848 3.999426 2.889503 2.276433 0.000000 16 H 4.147197 4.803982 2.286105 2.866603 1.755291 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3743738 2.2954148 1.8187564 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8439992371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758683. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602665169 A.U. after 10 cycles Convg = 0.7912D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.88D+01 4.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.55D+00 4.87D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.40D-02 4.89D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.61D-05 8.23D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.85D-08 2.18D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-11 7.78D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-14 1.65D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.93 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 0.000720810 0.000553727 -0.000037393 2 6 0.000184614 -0.000430538 0.000132202 3 6 0.000019432 -0.000135268 -0.000086167 4 6 0.000020965 -0.000252145 0.000220128 5 6 -0.000235835 -0.000213830 0.000103154 6 6 -0.000715909 0.000440118 -0.000259878 7 1 0.000074912 0.000030228 0.000003725 8 1 -0.000014357 -0.000078564 0.000151843 9 1 0.000003404 -0.000026152 0.000051526 10 1 -0.000087374 0.000050804 -0.000078926 11 1 -0.000074485 0.000058692 -0.000027315 12 1 0.000092673 0.000095378 -0.000167245 13 1 -0.000022284 -0.000035351 -0.000026371 14 1 0.000009851 0.000016232 -0.000039593 15 1 0.000023330 -0.000046335 0.000006689 16 1 0.000000253 -0.000026995 0.000053619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720810 RMS 0.000214607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 = 0.30225 NET REACTION COORDINATE UP TO THIS POINT = 12.40588 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129244 -1.028884 0.188075 2 6 0 1.425624 -0.088447 -0.442843 3 6 0 0.789242 1.105570 0.218944 4 6 0 -0.784719 1.094863 0.248970 5 6 0 -1.434116 -0.072727 -0.446412 6 6 0 -2.125604 -1.033410 0.167274 7 1 0 2.565546 -1.871229 -0.342339 8 1 0 1.285801 -0.173967 -1.521507 9 1 0 -1.318155 -0.119273 -1.530137 10 1 0 -2.266390 -1.034089 1.246672 11 1 0 -2.575878 -1.856948 -0.380787 12 1 0 2.294732 -0.993930 1.263652 13 1 0 1.129098 2.016197 -0.292488 14 1 0 1.159551 1.176051 1.248085 15 1 0 -1.116653 1.103969 1.293407 16 1 0 -1.153743 2.027482 -0.198800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333252 0.000000 3 C 2.520408 1.506195 0.000000 4 C 3.606271 2.600855 1.574284 0.000000 5 C 3.743574 2.859785 2.602768 1.506167 0.000000 6 C 4.254902 3.725107 3.615831 2.516782 1.333296 7 H 1.086851 2.118451 3.511642 4.513494 4.386654 8 H 2.089247 1.091045 2.216519 3.005257 2.926436 9 H 3.957803 2.951522 3.000107 2.218986 1.090905 10 H 4.521311 4.168893 3.869270 2.779064 2.117411 11 H 4.811182 4.375325 4.523298 3.509706 2.119286 12 H 1.088794 2.118342 2.786722 3.856897 4.204431 13 H 3.240949 2.130742 1.098319 2.191969 3.310190 14 H 2.631666 2.128142 1.096005 2.187466 3.340340 15 H 4.038152 3.301453 2.187900 1.095953 2.124233 16 H 4.502116 3.345123 2.190804 1.098387 2.133260 6 7 8 9 10 6 C 0.000000 7 H 4.792550 0.000000 8 H 3.902347 2.430820 0.000000 9 H 2.090173 4.423047 2.604545 0.000000 10 H 1.088540 5.154936 4.584832 3.073549 0.000000 11 H 1.086892 5.141588 4.364200 2.433596 1.849730 12 H 4.554446 1.849919 3.073661 4.650078 4.561330 13 H 4.483812 4.144630 2.516319 3.475781 4.816907 14 H 4.103914 3.713784 3.083687 3.941497 4.076983 15 H 2.618119 5.008599 3.915182 3.083719 2.428039 16 H 3.232272 5.390145 3.542218 2.531412 3.563789 11 12 13 14 15 11 H 0.000000 12 H 5.212660 0.000000 13 H 5.360588 3.583453 0.000000 14 H 5.079935 2.449020 1.755032 0.000000 15 H 3.701256 4.004949 2.896656 2.277795 0.000000 16 H 4.140578 4.812450 2.284791 2.858275 1.755259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4313003 2.2652659 1.8050263 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6434642863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758697. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602802560 A.U. after 10 cycles Convg = 0.6633D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.80D+01 4.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.40D+00 4.81D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.29D-02 4.83D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.51D-05 7.95D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.77D-08 2.16D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.92D-11 7.78D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-14 1.65D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.02 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 0.000612191 0.000532450 0.000057472 2 6 0.000152158 -0.000460433 0.000131442 3 6 0.000038647 -0.000043872 -0.000189199 4 6 0.000032225 -0.000245448 0.000333181 5 6 -0.000238792 -0.000092904 0.000082685 6 6 -0.000604562 0.000339920 -0.000315999 7 1 0.000061273 0.000020336 0.000020979 8 1 -0.000010978 -0.000086344 0.000193500 9 1 -0.000005296 0.000002205 0.000023102 10 1 -0.000070144 0.000024826 -0.000050714 11 1 -0.000059523 0.000069801 -0.000030494 12 1 0.000076236 0.000098925 -0.000200961 13 1 -0.000048236 -0.000072738 -0.000034070 14 1 0.000004312 0.000036815 -0.000100103 15 1 0.000049575 -0.000066212 -0.000020460 16 1 0.000010914 -0.000057326 0.000099641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612191 RMS 0.000201210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 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 = 0.30119 NET REACTION COORDINATE UP TO THIS POINT = 12.70707 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.149526 -1.019681 0.192101 2 6 0 1.424892 -0.096627 -0.440585 3 6 0 0.790090 1.104160 0.210432 4 6 0 -0.782854 1.086434 0.259929 5 6 0 -1.438969 -0.070781 -0.446476 6 6 0 -2.143219 -1.027432 0.158981 7 1 0 2.584358 -1.865953 -0.333280 8 1 0 1.266923 -0.201459 -1.515056 9 1 0 -1.320568 -0.111116 -1.530190 10 1 0 -2.287678 -1.032787 1.237855 11 1 0 -2.601040 -1.842547 -0.395446 12 1 0 2.334929 -0.965983 1.263716 13 1 0 1.119075 2.007380 -0.321371 14 1 0 1.172937 1.195229 1.233565 15 1 0 -1.102561 1.076171 1.308343 16 1 0 -1.160022 2.025950 -0.166833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333196 0.000000 3 C 2.521725 1.506216 0.000000 4 C 3.610979 2.600865 1.573822 0.000000 5 C 3.766363 2.863984 2.603981 1.506202 0.000000 6 C 4.292879 3.735946 3.626380 2.515793 1.333314 7 H 1.086867 2.118109 3.512348 4.517367 4.407110 8 H 2.088746 1.091069 2.215697 3.001803 2.912180 9 H 3.979111 2.953811 2.993583 2.219863 1.090908 10 H 4.558789 4.180519 3.885202 2.777037 2.117247 11 H 4.856974 4.388440 4.533204 3.509167 2.119474 12 H 1.088860 2.118628 2.789520 3.865303 4.238921 13 H 3.238607 2.129456 1.098568 2.191662 3.298180 14 H 2.635184 2.129589 1.096205 2.187445 3.353710 15 H 4.026743 3.289714 2.188223 1.096124 2.123219 16 H 4.511963 3.355899 2.189741 1.098668 2.133610 6 7 8 9 10 6 C 0.000000 7 H 4.826533 0.000000 8 H 3.887634 2.429562 0.000000 9 H 2.090380 4.445277 2.589112 0.000000 10 H 1.088516 5.186460 4.572178 3.073573 0.000000 11 H 1.086924 5.185824 4.348314 2.434154 1.849752 12 H 4.612810 1.850015 3.073549 4.679675 4.623162 13 H 4.481448 4.141244 2.515096 3.449801 4.824911 14 H 4.134227 3.717250 3.084556 3.944926 4.115815 15 H 2.613263 4.994436 3.901073 3.084550 2.420160 16 H 3.224278 5.403239 3.559370 2.539994 3.549736 11 12 13 14 15 11 H 0.000000 12 H 5.280622 0.000000 13 H 5.354128 3.582135 0.000000 14 H 5.111229 2.453970 1.755083 0.000000 15 H 3.696925 3.998589 2.908399 2.279837 0.000000 16 H 4.134497 4.817968 2.284406 2.844979 1.755427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4808525 2.2405664 1.7937162 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4788534620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758697. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602945217 A.U. after 11 cycles Convg = 0.2003D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.73D+01 4.23D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.29D+00 4.75D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.19D-02 4.76D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.42D-05 7.85D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.70D-08 2.13D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 7.71D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-14 1.63D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.09 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 0.000567486 0.000508352 0.000209037 2 6 0.000081246 -0.000496827 0.000124453 3 6 0.000072386 0.000099768 -0.000346472 4 6 0.000053749 -0.000236712 0.000525897 5 6 -0.000246463 0.000084822 0.000043461 6 6 -0.000534028 0.000222168 -0.000395363 7 1 0.000046536 0.000015098 0.000053369 8 1 -0.000016069 -0.000098979 0.000248096 9 1 -0.000017377 0.000044401 0.000013411 10 1 -0.000049726 -0.000009673 -0.000041015 11 1 -0.000047221 0.000088937 -0.000031450 12 1 0.000067519 0.000106852 -0.000237193 13 1 -0.000102668 -0.000160449 -0.000028291 14 1 -0.000017872 0.000060595 -0.000225688 15 1 0.000100626 -0.000096755 -0.000095918 16 1 0.000041878 -0.000131597 0.000183666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567486 RMS 0.000217223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 = 0.30027 NET REACTION COORDINATE UP TO THIS POINT = 13.00734 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.165145 -1.011727 0.198416 2 6 0 1.422972 -0.105446 -0.437942 3 6 0 0.790991 1.104646 0.198490 4 6 0 -0.780247 1.077997 0.273109 5 6 0 -1.444332 -0.066296 -0.446887 6 6 0 -2.155323 -1.023675 0.149583 7 1 0 2.596529 -1.864259 -0.319697 8 1 0 1.247556 -0.231764 -1.507364 9 1 0 -1.328906 -0.094776 -1.531378 10 1 0 -2.297585 -1.039309 1.228680 11 1 0 -2.621330 -1.828858 -0.412538 12 1 0 2.369401 -0.937586 1.265394 13 1 0 1.105677 1.997540 -0.359278 14 1 0 1.189273 1.222140 1.213240 15 1 0 -1.083650 1.042906 1.326026 16 1 0 -1.167509 2.025702 -0.126384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333086 0.000000 3 C 2.523357 1.506243 0.000000 4 C 3.612182 2.600058 1.573234 0.000000 5 C 3.786632 2.867585 2.604666 1.506257 0.000000 6 C 4.320760 3.740658 3.634956 2.514581 1.333364 7 H 1.086897 2.117698 3.513244 4.517843 4.424636 8 H 2.088061 1.091050 2.214584 2.999591 2.897974 9 H 4.005169 2.961173 2.987477 2.220945 1.090988 10 H 4.580192 4.182376 3.898350 2.774602 2.117149 11 H 4.894007 4.396268 4.541226 3.508490 2.119700 12 H 1.088880 2.118853 2.792915 3.868783 4.270318 13 H 3.238701 2.128242 1.098814 2.191388 3.281713 14 H 2.640522 2.131549 1.096426 2.187151 3.369268 15 H 4.005957 3.273140 2.188476 1.096320 2.122178 16 H 4.520847 3.368895 2.188518 1.098960 2.134434 6 7 8 9 10 6 C 0.000000 7 H 4.848391 0.000000 8 H 3.866806 2.428028 0.000000 9 H 2.090801 4.473061 2.580213 0.000000 10 H 1.088546 5.199073 4.550395 3.073825 0.000000 11 H 1.086950 5.218805 4.326388 2.434996 1.849809 12 H 4.661070 1.850087 3.073257 4.712720 4.668238 13 H 4.474461 4.139771 2.511579 3.417426 4.829726 14 H 4.166698 3.722382 3.085275 3.950749 4.156028 15 H 2.608306 4.970285 3.884251 3.085325 2.412205 16 H 3.217240 5.416378 3.582709 2.548820 3.536603 11 12 13 14 15 11 H 0.000000 12 H 5.340151 0.000000 13 H 5.341792 3.584902 0.000000 14 H 5.145137 2.461675 1.755290 0.000000 15 H 3.692437 3.981154 2.923136 2.282767 0.000000 16 H 4.129541 4.819529 2.285259 2.827495 1.755680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5193093 2.2227006 1.7856652 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3656766685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758551. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603118818 A.U. after 11 cycles Convg = 0.2332D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.69D+01 4.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.20D+00 4.69D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.12D-02 4.70D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.36D-05 7.57D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.65D-08 2.08D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D-11 7.54D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-14 1.58D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.15 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 0.000580239 0.000485061 0.000383435 2 6 -0.000013088 -0.000539776 0.000124480 3 6 0.000107479 0.000247958 -0.000553882 4 6 0.000090706 -0.000246906 0.000757215 5 6 -0.000285611 0.000271006 -0.000000187 6 6 -0.000479793 0.000132293 -0.000488951 7 1 0.000030750 0.000018094 0.000093828 8 1 -0.000031832 -0.000116599 0.000278245 9 1 -0.000039274 0.000091071 0.000042148 10 1 -0.000022000 -0.000044018 -0.000074424 11 1 -0.000042822 0.000106447 -0.000034625 12 1 0.000073491 0.000119061 -0.000240046 13 1 -0.000163715 -0.000258983 -0.000023018 14 1 -0.000042401 0.000082023 -0.000361994 15 1 0.000161064 -0.000134997 -0.000177556 16 1 0.000076806 -0.000211736 0.000275332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757215 RMS 0.000263772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 = 0.30132 NET REACTION COORDINATE UP TO THIS POINT = 13.30866 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177155 -1.004786 0.206111 2 6 0 1.420408 -0.114305 -0.435143 3 6 0 0.791671 1.106095 0.184629 4 6 0 -0.777002 1.069802 0.287030 5 6 0 -1.449938 -0.060127 -0.447409 6 6 0 -2.163380 -1.021444 0.139916 7 1 0 2.604078 -1.864875 -0.303183 8 1 0 1.228749 -0.262736 -1.498865 9 1 0 -1.341060 -0.073319 -1.532978 10 1 0 -2.299477 -1.050873 1.219565 11 1 0 -2.637780 -1.815964 -0.430320 12 1 0 2.398634 -0.909774 1.267975 13 1 0 1.089989 1.986798 -0.401110 14 1 0 1.206200 1.252370 1.189231 15 1 0 -1.061792 1.007438 1.344012 16 1 0 -1.174616 2.025802 -0.081990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332977 0.000000 3 C 2.525044 1.506255 0.000000 4 C 3.610749 2.598509 1.572430 0.000000 5 C 3.804639 2.870883 2.604680 1.506314 0.000000 6 C 4.341072 3.741273 3.641531 2.513363 1.333447 7 H 1.086922 2.117306 3.514178 4.515793 4.439929 8 H 2.087357 1.090995 2.213343 2.998018 2.884783 9 H 4.033596 2.971974 2.981566 2.222007 1.091095 10 H 4.590147 4.177650 3.908810 2.772149 2.117096 11 H 4.924089 4.400517 4.547276 3.507809 2.119958 12 H 1.088868 2.119034 2.796372 3.868544 4.298366 13 H 3.240405 2.127198 1.098964 2.190907 3.262403 14 H 2.646512 2.133606 1.096565 2.186410 3.384717 15 H 3.979277 3.253462 2.188430 1.096451 2.121212 16 H 4.527895 3.382148 2.187059 1.099185 2.135516 6 7 8 9 10 6 C 0.000000 7 H 4.861725 0.000000 8 H 3.842886 2.426528 0.000000 9 H 2.091346 4.504019 2.577006 0.000000 10 H 1.088591 5.198674 4.523206 3.074194 0.000000 11 H 1.086962 5.243628 4.301668 2.436010 1.849847 12 H 4.700739 1.850125 3.072897 4.746610 4.700478 13 H 4.463926 4.139740 2.506935 3.381598 4.831409 14 H 4.198257 3.728080 3.085760 3.956818 4.194713 15 H 2.603786 4.939842 3.865471 3.085952 2.404994 16 H 3.211324 5.428151 3.608476 2.557221 3.524951 11 12 13 14 15 11 H 0.000000 12 H 5.391739 0.000000 13 H 5.325233 3.590060 0.000000 14 H 5.178204 2.470418 1.755584 0.000000 15 H 3.688304 3.956771 2.938496 2.286425 0.000000 16 H 4.125693 4.817481 2.287311 2.807576 1.755925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5495215 2.2098630 1.7801647 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2961385898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758551. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603341255 A.U. after 11 cycles Convg = 0.2734D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.65D+01 4.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.14D+00 4.62D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.06D-02 4.64D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-05 7.45D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-08 2.02D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-11 7.28D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-14 1.51D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.20 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 0.000610573 0.000490968 0.000546013 2 6 -0.000095767 -0.000608328 0.000140136 3 6 0.000118664 0.000342278 -0.000788694 4 6 0.000141652 -0.000298561 0.000978686 5 6 -0.000359389 0.000436883 -0.000026901 6 6 -0.000425444 0.000084982 -0.000597663 7 1 0.000018198 0.000022268 0.000130865 8 1 -0.000050360 -0.000139582 0.000285312 9 1 -0.000067354 0.000134138 0.000079368 10 1 0.000008432 -0.000073589 -0.000122119 11 1 -0.000045369 0.000119390 -0.000045040 12 1 0.000087438 0.000136442 -0.000222017 13 1 -0.000204163 -0.000316683 -0.000037446 14 1 -0.000047687 0.000105421 -0.000446909 15 1 0.000212806 -0.000177545 -0.000218632 16 1 0.000097772 -0.000258481 0.000345040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978686 RMS 0.000320753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30221 NET REACTION COORDINATE UP TO THIS POINT = 13.61087 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186942 -0.998403 0.214483 2 6 0 1.417599 -0.122980 -0.432311 3 6 0 0.792035 1.107814 0.169893 4 6 0 -0.773236 1.061742 0.301081 5 6 0 -1.455740 -0.052893 -0.447887 6 6 0 -2.169010 -1.020045 0.130197 7 1 0 2.609040 -1.866621 -0.284983 8 1 0 1.210740 -0.293478 -1.489795 9 1 0 -1.355548 -0.048810 -1.534471 10 1 0 -2.296525 -1.065355 1.210375 11 1 0 -2.651922 -1.803471 -0.448195 12 1 0 2.424259 -0.882568 1.270828 13 1 0 1.072804 1.975272 -0.443771 14 1 0 1.222610 1.283234 1.163099 15 1 0 -1.038026 0.971022 1.361286 16 1 0 -1.180642 2.025635 -0.035861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332891 0.000000 3 C 2.526639 1.506264 0.000000 4 C 3.607541 2.596380 1.571435 0.000000 5 C 3.821237 2.874235 2.604110 1.506378 0.000000 6 C 4.356821 3.739640 3.646526 2.512215 1.333537 7 H 1.086938 2.116961 3.515065 4.512047 4.454052 8 H 2.086733 1.090932 2.212125 2.996668 2.872902 9 H 4.063225 2.985063 2.975693 2.222985 1.091200 10 H 4.593230 4.169077 3.917202 2.769795 2.117034 11 H 4.949938 4.402875 4.551754 3.507181 2.120231 12 H 1.088854 2.119203 2.799613 3.865841 4.323972 13 H 3.243046 2.126423 1.099044 2.190253 3.241451 14 H 2.652485 2.135600 1.096642 2.185300 3.399127 15 H 3.948950 3.231705 2.187979 1.096530 2.120376 16 H 4.533001 3.394786 2.185448 1.099363 2.136755 6 7 8 9 10 6 C 0.000000 7 H 4.870198 0.000000 8 H 3.817720 2.425200 0.000000 9 H 2.091922 4.536917 2.578312 0.000000 10 H 1.088622 5.190635 4.493063 3.074569 0.000000 11 H 1.086967 5.263872 4.276116 2.437092 1.849859 12 H 4.734771 1.850149 3.072572 4.780355 4.724708 13 H 4.450924 4.140697 2.502082 3.344163 4.830527 14 H 4.227891 3.733726 3.086099 3.962085 4.231125 15 H 2.599818 4.905456 3.845070 3.086468 2.398630 16 H 3.206339 5.438143 3.634682 2.565101 3.514614 11 12 13 14 15 11 H 0.000000 12 H 5.437897 0.000000 13 H 5.305893 3.596322 0.000000 14 H 5.209224 2.479165 1.755959 0.000000 15 H 3.684657 3.928281 2.953363 2.290683 0.000000 16 H 4.122710 4.812524 2.290621 2.786447 1.756293 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5752312 2.1999972 1.7762941 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2558694563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758551. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603617797 A.U. after 11 cycles Convg = 0.3204D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.63D+01 4.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.11D+00 4.53D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-02 4.57D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.28D-05 7.70D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.58D-08 1.94D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-11 6.94D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-14 1.43D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.24 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 0.000643779 0.000526347 0.000688602 2 6 -0.000159365 -0.000689613 0.000163087 3 6 0.000101777 0.000382283 -0.001020506 4 6 0.000205470 -0.000383668 0.001180452 5 6 -0.000449232 0.000592071 -0.000034586 6 6 -0.000377216 0.000059992 -0.000714743 7 1 0.000010167 0.000024743 0.000162449 8 1 -0.000066519 -0.000164224 0.000286050 9 1 -0.000095800 0.000174344 0.000109261 10 1 0.000037257 -0.000099981 -0.000163669 11 1 -0.000050677 0.000131603 -0.000058981 12 1 0.000102781 0.000156557 -0.000203460 13 1 -0.000227503 -0.000340291 -0.000064472 14 1 -0.000039528 0.000131215 -0.000493314 15 1 0.000253855 -0.000217058 -0.000235032 16 1 0.000110754 -0.000284317 0.000398862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180452 RMS 0.000378237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30252 NET REACTION COORDINATE UP TO THIS POINT = 13.91339 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195405 -0.992257 0.223117 2 6 0 1.414734 -0.131401 -0.429496 3 6 0 0.792045 1.109458 0.154802 4 6 0 -0.769031 1.053666 0.315085 5 6 0 -1.461749 -0.044919 -0.448213 6 6 0 -2.173185 -1.019101 0.120442 7 1 0 2.612620 -1.868796 -0.265831 8 1 0 1.193476 -0.323709 -1.480244 9 1 0 -1.371625 -0.022227 -1.535553 10 1 0 -2.290507 -1.081705 1.200930 11 1 0 -2.664749 -1.791061 -0.466030 12 1 0 2.447550 -0.855779 1.273539 13 1 0 1.054517 1.963056 -0.485908 14 1 0 1.238150 1.313662 1.135636 15 1 0 -1.012860 0.934064 1.377503 16 1 0 -1.185350 2.024854 0.011118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332826 0.000000 3 C 2.528101 1.506280 0.000000 4 C 3.603074 2.593765 1.570274 0.000000 5 C 3.837045 2.877844 2.603036 1.506443 0.000000 6 C 4.369879 3.736791 3.650278 2.511155 1.333619 7 H 1.086949 2.116662 3.515881 4.507085 4.467692 8 H 2.086207 1.090875 2.210993 2.995297 2.862347 9 H 4.093602 2.999846 2.969760 2.223854 1.091305 10 H 4.592116 4.158146 3.923991 2.767566 2.116941 11 H 4.973340 4.404314 4.554982 3.506616 2.120504 12 H 1.088847 2.119377 2.802575 3.861477 4.347935 13 H 3.246262 2.125956 1.099104 2.189499 3.219468 14 H 2.658249 2.137528 1.096697 2.183959 3.412297 15 H 3.916157 3.208376 2.187108 1.096581 2.119705 16 H 4.536233 3.406466 2.183732 1.099510 2.138069 6 7 8 9 10 6 C 0.000000 7 H 4.875973 0.000000 8 H 3.792120 2.424059 0.000000 9 H 2.092504 4.571237 2.583349 0.000000 10 H 1.088641 5.177987 4.461097 3.074927 0.000000 11 H 1.086971 5.281736 4.250605 2.438200 1.849864 12 H 4.765238 1.850165 3.072315 4.813720 4.743995 13 H 4.436100 4.142367 2.497460 3.305944 4.827543 14 H 4.255538 3.739160 3.086391 3.966204 4.265379 15 H 2.596423 4.868334 3.823171 3.086924 2.393091 16 H 3.202098 5.446263 3.660426 2.572436 3.505386 11 12 13 14 15 11 H 0.000000 12 H 5.480551 0.000000 13 H 5.284574 3.603057 0.000000 14 H 5.238058 2.487597 1.756371 0.000000 15 H 3.681529 3.897279 2.967351 2.295569 0.000000 16 H 4.120375 4.805175 2.295182 2.764722 1.756867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5988144 2.1918546 1.7734629 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2352137648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758551. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603947021 A.U. after 11 cycles Convg = 0.3509D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.61D+01 4.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.08D+00 4.39D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-02 4.50D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.26D-05 7.88D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.55D-08 1.85D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.72D-11 6.56D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-14 1.33D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.27 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 0.000679308 0.000581212 0.000809170 2 6 -0.000206292 -0.000767402 0.000187394 3 6 0.000068620 0.000386500 -0.001232274 4 6 0.000284411 -0.000490339 0.001357266 5 6 -0.000543317 0.000739369 -0.000025933 6 6 -0.000337830 0.000045099 -0.000829109 7 1 0.000005701 0.000026534 0.000189392 8 1 -0.000079300 -0.000187616 0.000287292 9 1 -0.000122207 0.000212678 0.000134451 10 1 0.000063062 -0.000124024 -0.000199073 11 1 -0.000056808 0.000144304 -0.000072731 12 1 0.000116554 0.000177233 -0.000190193 13 1 -0.000245136 -0.000350173 -0.000095819 14 1 -0.000029504 0.000154253 -0.000523440 15 1 0.000282283 -0.000247420 -0.000241100 16 1 0.000120454 -0.000300207 0.000444707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357266 RMS 0.000433088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 14.21600 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203088 -0.986143 0.231803 2 6 0 1.411904 -0.139573 -0.426718 3 6 0 0.791672 1.110854 0.139569 4 6 0 -0.764438 1.045481 0.328972 5 6 0 -1.467973 -0.036392 -0.448274 6 6 0 -2.176454 -1.018419 0.110660 7 1 0 2.615516 -1.871005 -0.246110 8 1 0 1.176881 -0.353398 -1.470244 9 1 0 -1.388856 0.005923 -1.535989 10 1 0 -2.282428 -1.099390 1.191112 11 1 0 -2.676820 -1.778544 -0.483777 12 1 0 2.469313 -0.829215 1.275875 13 1 0 1.035245 1.950141 -0.527105 14 1 0 1.252729 1.343330 1.107164 15 1 0 -0.986716 0.896941 1.392513 16 1 0 -1.188655 2.023266 0.058448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332780 0.000000 3 C 2.529426 1.506299 0.000000 4 C 3.597659 2.590731 1.568957 0.000000 5 C 3.852430 2.881806 2.601486 1.506493 0.000000 6 C 4.381336 3.733290 3.653000 2.510206 1.333690 7 H 1.086958 2.116402 3.516623 4.501189 4.481245 8 H 2.085769 1.090828 2.209959 2.993787 2.853098 9 H 4.124481 3.015942 2.963625 2.224558 1.091409 10 H 4.588350 4.145686 3.929506 2.765511 2.116812 11 H 4.995343 4.405354 4.557150 3.506121 2.120770 12 H 1.088847 2.119561 2.805269 3.855938 4.370752 13 H 3.249856 2.125760 1.099175 2.188638 3.196659 14 H 2.663810 2.139423 1.096749 2.182490 3.424214 15 H 3.881765 3.183919 2.185930 1.096627 2.119249 16 H 4.537677 3.417041 2.181920 1.099639 2.139387 6 7 8 9 10 6 C 0.000000 7 H 4.880283 0.000000 8 H 3.766479 2.423078 0.000000 9 H 2.093094 4.606695 2.591609 0.000000 10 H 1.088652 5.162447 4.427883 3.075268 0.000000 11 H 1.086974 5.298477 4.225537 2.439329 1.849878 12 H 4.793398 1.850172 3.072125 4.846596 4.760170 13 H 4.419740 4.144559 2.493164 3.267123 4.822745 14 H 4.281375 3.744394 3.086693 3.968991 4.297821 15 H 2.593690 4.829356 3.799984 3.087354 2.388466 16 H 3.198487 5.452506 3.685267 2.579144 3.497177 11 12 13 14 15 11 H 0.000000 12 H 5.520895 0.000000 13 H 5.261596 3.610001 0.000000 14 H 5.264841 2.495694 1.756803 0.000000 15 H 3.679013 3.864887 2.980350 2.301260 0.000000 16 H 4.118544 4.795780 2.300859 2.742713 1.757588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6216574 2.1847311 1.7713167 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2286313924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758544. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604324413 A.U. after 10 cycles Convg = 0.9700D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.60D+01 3.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.06D+00 4.29D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.95D-02 4.43D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.25D-05 7.89D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.53D-08 1.81D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-11 6.13D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.95D-15 1.21D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.31 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 0.000717629 0.000647576 0.000908129 2 6 -0.000238315 -0.000835850 0.000211276 3 6 0.000029700 0.000369939 -0.001419663 4 6 0.000374938 -0.000603631 0.001500148 5 6 -0.000634850 0.000875307 -0.000001994 6 6 -0.000307525 0.000036537 -0.000932419 7 1 0.000004058 0.000028785 0.000212462 8 1 -0.000088645 -0.000208038 0.000290521 9 1 -0.000146170 0.000247230 0.000157738 10 1 0.000084849 -0.000145633 -0.000230395 11 1 -0.000062924 0.000157060 -0.000084632 12 1 0.000127343 0.000196854 -0.000182168 13 1 -0.000263104 -0.000358656 -0.000123797 14 1 -0.000023644 0.000169222 -0.000546295 15 1 0.000298635 -0.000266685 -0.000240541 16 1 0.000128025 -0.000310015 0.000481631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500148 RMS 0.000483045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 14.51864 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210348 -0.979916 0.240469 2 6 0 1.409160 -0.147552 -0.423972 3 6 0 0.790917 1.111887 0.124269 4 6 0 -0.759490 1.037163 0.342668 5 6 0 -1.474421 -0.027426 -0.447975 6 6 0 -2.179161 -1.017885 0.100856 7 1 0 2.618186 -1.873020 -0.225931 8 1 0 1.160893 -0.382664 -1.459785 9 1 0 -1.406995 0.035328 -1.535596 10 1 0 -2.272939 -1.118118 1.180829 11 1 0 -2.688488 -1.765786 -0.501429 12 1 0 2.490055 -0.802657 1.277744 13 1 0 1.015029 1.936459 -0.567272 14 1 0 1.266314 1.372067 1.077830 15 1 0 -0.960016 0.860145 1.406231 16 1 0 -1.190521 2.020787 0.105655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332747 0.000000 3 C 2.530598 1.506313 0.000000 4 C 3.591517 2.587340 1.567496 0.000000 5 C 3.867650 2.886182 2.599472 1.506517 0.000000 6 C 4.391893 3.729474 3.654838 2.509415 1.333748 7 H 1.086966 2.116177 3.517275 4.494571 4.494992 8 H 2.085409 1.090790 2.209025 2.992092 2.845142 9 H 4.155755 3.033131 2.957186 2.225042 1.091515 10 H 4.582929 4.132220 3.934013 2.763744 2.116658 11 H 5.016632 4.406291 4.558373 3.505718 2.121017 12 H 1.088851 2.119749 2.807678 3.849526 4.392740 13 H 3.253687 2.125789 1.099261 2.187611 3.173081 14 H 2.669120 2.141274 1.096802 2.180942 3.434864 15 H 3.846562 3.158812 2.184621 1.096683 2.119074 16 H 4.537434 3.426448 2.180033 1.099764 2.140627 6 7 8 9 10 6 C 0.000000 7 H 4.883911 0.000000 8 H 3.740999 2.422243 0.000000 9 H 2.093675 4.643177 2.602789 0.000000 10 H 1.088661 5.145090 4.393739 3.075592 0.000000 11 H 1.086977 5.314902 4.201096 2.440438 1.849905 12 H 4.820060 1.850171 3.071992 4.878945 4.774413 13 H 4.401977 4.147139 2.489214 3.227716 4.816330 14 H 4.305537 3.749392 3.087018 3.970321 4.328735 15 H 2.591778 4.789329 3.775828 3.087792 2.384973 16 H 3.195459 5.456916 3.708953 2.585075 3.490036 11 12 13 14 15 11 H 0.000000 12 H 5.559711 0.000000 13 H 5.237079 3.616980 0.000000 14 H 5.289673 2.503385 1.757283 0.000000 15 H 3.677268 3.832025 2.992319 2.307912 0.000000 16 H 4.117110 4.784588 2.307465 2.720663 1.758330 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6446526 2.1781801 1.7696143 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2324133637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758544. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604742604 A.U. after 11 cycles Convg = 0.3995D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.59D+01 3.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D+00 4.23D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.92D-02 4.35D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.24D-05 7.77D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.51D-08 1.84D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-11 5.68D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.74D-15 1.18D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.34 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 0.000757654 0.000718631 0.000986290 2 6 -0.000255553 -0.000894067 0.000233224 3 6 -0.000010803 0.000336363 -0.001575304 4 6 0.000464718 -0.000704265 0.001597340 5 6 -0.000719024 0.000993054 0.000034704 6 6 -0.000286938 0.000033456 -0.001017817 7 1 0.000004897 0.000032491 0.000232132 8 1 -0.000094327 -0.000223915 0.000295740 9 1 -0.000167771 0.000274419 0.000179934 10 1 0.000101841 -0.000163899 -0.000259039 11 1 -0.000068174 0.000169335 -0.000093518 12 1 0.000134621 0.000213664 -0.000178648 13 1 -0.000279253 -0.000367081 -0.000141454 14 1 -0.000022711 0.000173845 -0.000562130 15 1 0.000306070 -0.000276806 -0.000235543 16 1 0.000134753 -0.000315226 0.000504088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597340 RMS 0.000524814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 14.82129 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.217447 -0.973465 0.249134 2 6 0 1.406536 -0.155428 -0.421235 3 6 0 0.789811 1.112461 0.108941 4 6 0 -0.754216 1.028734 0.356071 5 6 0 -1.481123 -0.018088 -0.447265 6 6 0 -2.181554 -1.017413 0.091015 7 1 0 2.620962 -1.874705 -0.205237 8 1 0 1.145448 -0.411705 -1.448812 9 1 0 -1.425970 0.065756 -1.534266 10 1 0 -2.262479 -1.137728 1.169983 11 1 0 -2.700016 -1.752663 -0.519011 12 1 0 2.510134 -0.775862 1.279134 13 1 0 0.994008 1.921980 -0.606291 14 1 0 1.278871 1.399637 1.047788 15 1 0 -0.933119 0.824091 1.418605 16 1 0 -1.190942 2.017420 0.152275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332725 0.000000 3 C 2.531578 1.506313 0.000000 4 C 3.584832 2.583659 1.565919 0.000000 5 C 3.882929 2.891041 2.597046 1.506512 0.000000 6 C 4.402062 3.725562 3.655912 2.508837 1.333791 7 H 1.086973 2.115987 3.517809 4.487410 4.509180 8 H 2.085133 1.090761 2.208201 2.990182 2.838469 9 H 4.187480 3.051369 2.950492 2.225299 1.091624 10 H 4.576537 4.118077 3.937719 2.762402 2.116507 11 H 5.037722 4.407322 4.558744 3.505435 2.121225 12 H 1.088858 2.119934 2.809737 3.842471 4.414160 13 H 3.257631 2.126041 1.099352 2.186393 3.148877 14 H 2.674020 2.143024 1.096851 2.179330 3.444226 15 H 3.811160 3.133442 2.183315 1.096751 2.119209 16 H 4.535625 3.434687 2.178121 1.099892 2.141715 6 7 8 9 10 6 C 0.000000 7 H 4.887420 0.000000 8 H 3.715762 2.421568 0.000000 9 H 2.094207 4.680745 2.616765 0.000000 10 H 1.088667 5.126633 4.358802 3.075887 0.000000 11 H 1.086981 5.331618 4.177354 2.441430 1.849941 12 H 4.845813 1.850162 3.071916 4.910851 4.787556 13 H 4.382974 4.150017 2.485731 3.187946 4.808500 14 H 4.328057 3.754011 3.087356 3.970189 4.358246 15 H 2.590795 4.748880 3.750962 3.088272 2.382802 16 H 3.193003 5.459585 3.731332 2.590106 3.484089 11 12 13 14 15 11 H 0.000000 12 H 5.597600 0.000000 13 H 5.211183 3.623785 0.000000 14 H 5.312569 2.510443 1.757830 0.000000 15 H 3.676403 3.799381 3.003229 2.315525 0.000000 16 H 4.115999 4.771812 2.314852 2.698810 1.759004 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6684606 2.1718682 1.7681651 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2433364857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758544. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605191418 A.U. after 11 cycles Convg = 0.4304D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.58D+01 3.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D+00 4.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.89D-02 4.25D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.23D-05 7.70D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.49D-08 1.85D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-11 5.22D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.39D-15 1.11D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.37 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 0.000797237 0.000788218 0.001041846 2 6 -0.000257875 -0.000940455 0.000251002 3 6 -0.000051830 0.000282642 -0.001685256 4 6 0.000537784 -0.000778525 0.001641562 5 6 -0.000792745 0.001085316 0.000078476 6 6 -0.000276113 0.000035766 -0.001080208 7 1 0.000008055 0.000038212 0.000248217 8 1 -0.000095530 -0.000234173 0.000302749 9 1 -0.000185965 0.000293297 0.000201758 10 1 0.000113638 -0.000177483 -0.000285715 11 1 -0.000071906 0.000180365 -0.000098309 12 1 0.000138254 0.000226133 -0.000178828 13 1 -0.000288338 -0.000371916 -0.000147768 14 1 -0.000024298 0.000170040 -0.000568761 15 1 0.000307025 -0.000280892 -0.000229728 16 1 0.000142606 -0.000316545 0.000508963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685256 RMS 0.000554966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 15.12395 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.224581 -0.966709 0.257830 2 6 0 1.404067 -0.163281 -0.418472 3 6 0 0.788395 1.112497 0.093638 4 6 0 -0.748667 1.020228 0.369090 5 6 0 -1.488119 -0.008417 -0.446145 6 6 0 -2.183807 -1.016934 0.081105 7 1 0 2.624112 -1.875953 -0.183959 8 1 0 1.130519 -0.440680 -1.437259 9 1 0 -1.445790 0.097047 -1.531950 10 1 0 -2.251352 -1.158100 1.158469 11 1 0 -2.711589 -1.739084 -0.536541 12 1 0 2.529790 -0.748658 1.280049 13 1 0 0.972402 1.906710 -0.644017 14 1 0 1.290394 1.425836 1.017219 15 1 0 -0.906287 0.788968 1.429608 16 1 0 -1.189931 2.013226 0.197954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332713 0.000000 3 C 2.532328 1.506293 0.000000 4 C 3.577779 2.579770 1.564272 0.000000 5 C 3.898467 2.896462 2.594288 1.506489 0.000000 6 C 4.412215 3.721713 3.656312 2.508504 1.333822 7 H 1.086981 2.115833 3.518203 4.479884 4.524033 8 H 2.084947 1.090736 2.207499 2.988057 2.833094 9 H 4.219777 3.070716 2.943681 2.225354 1.091736 10 H 4.569656 4.103474 3.940753 2.761574 2.116384 11 H 5.058989 4.408597 4.558347 3.505287 2.121381 12 H 1.088866 2.120115 2.811392 3.834981 4.435233 13 H 3.261567 2.126516 1.099440 2.185021 3.124265 14 H 2.678367 2.144627 1.096899 2.177695 3.452340 15 H 3.775950 3.108040 2.182071 1.096824 2.119623 16 H 4.532382 3.441801 2.176228 1.100021 2.142620 6 7 8 9 10 6 C 0.000000 7 H 4.891243 0.000000 8 H 3.690835 2.421072 0.000000 9 H 2.094653 4.719525 2.633531 0.000000 10 H 1.088670 5.107599 4.323141 3.076147 0.000000 11 H 1.086987 5.349089 4.154389 2.442225 1.849979 12 H 4.871081 1.850138 3.071900 4.942448 4.800181 13 H 4.362930 4.153112 2.482835 3.148168 4.799438 14 H 4.348967 3.758118 3.087702 3.968709 4.386415 15 H 2.590714 4.708409 3.725525 3.088793 2.381971 16 H 3.191131 5.460631 3.752341 2.594181 3.479441 11 12 13 14 15 11 H 0.000000 12 H 5.634980 0.000000 13 H 5.184126 3.630216 0.000000 14 H 5.333551 2.516666 1.758427 0.000000 15 H 3.676398 3.767398 3.013095 2.324020 0.000000 16 H 4.115187 4.757652 2.322918 2.677355 1.759611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6935783 2.1655351 1.7668098 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2583095066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758544. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605659731 A.U. after 11 cycles Convg = 0.4353D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.58D+01 3.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D+00 3.95D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.86D-02 4.15D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.22D-05 7.60D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.48D-08 1.85D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-11 4.76D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.13D-15 1.09D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.40 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 0.000835292 0.000850935 0.001072915 2 6 -0.000246398 -0.000973808 0.000264700 3 6 -0.000091495 0.000211382 -0.001742990 4 6 0.000584266 -0.000825271 0.001637791 5 6 -0.000855081 0.001150014 0.000123488 6 6 -0.000273852 0.000042699 -0.001118918 7 1 0.000013216 0.000045794 0.000259923 8 1 -0.000092205 -0.000238967 0.000309997 9 1 -0.000199245 0.000305899 0.000223569 10 1 0.000120755 -0.000185472 -0.000310354 11 1 -0.000073991 0.000189468 -0.000098835 12 1 0.000138331 0.000233845 -0.000181448 13 1 -0.000289369 -0.000372143 -0.000146514 14 1 -0.000026445 0.000160908 -0.000566593 15 1 0.000304159 -0.000280904 -0.000225169 16 1 0.000152063 -0.000314378 0.000498437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742990 RMS 0.000572775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 15.42662 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231883 -0.959615 0.266549 2 6 0 1.401790 -0.171159 -0.415650 3 6 0 0.786705 1.111946 0.078425 4 6 0 -0.742918 1.011671 0.381675 5 6 0 -1.495435 0.001553 -0.444630 6 6 0 -2.186037 -1.016399 0.071104 7 1 0 2.627844 -1.876671 -0.162128 8 1 0 1.116147 -0.469644 -1.425091 9 1 0 -1.466435 0.129116 -1.528613 10 1 0 -2.239761 -1.179104 1.146207 11 1 0 -2.723316 -1.725016 -0.553996 12 1 0 2.549152 -0.721012 1.280479 13 1 0 0.950409 1.890650 -0.680381 14 1 0 1.300927 1.450595 0.986273 15 1 0 -0.879660 0.754772 1.439253 16 1 0 -1.187527 2.008298 0.242487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332709 0.000000 3 C 2.532844 1.506253 0.000000 4 C 3.570527 2.575770 1.562613 0.000000 5 C 3.914399 2.902514 2.591278 1.506454 0.000000 6 C 4.422605 3.718046 3.656104 2.508409 1.333843 7 H 1.086987 2.115715 3.518450 4.472167 4.539710 8 H 2.084846 1.090713 2.206925 2.985770 2.829080 9 H 4.252705 3.091209 2.936863 2.225215 1.091848 10 H 4.562627 4.088550 3.943166 2.761257 2.116301 11 H 5.080662 4.410228 4.557253 3.505270 2.121483 12 H 1.088873 2.120290 2.812630 3.827239 4.456095 13 H 3.265404 2.127177 1.099530 2.183558 3.099423 14 H 2.682125 2.146078 1.096949 2.176119 3.459313 15 H 3.741130 3.082699 2.180871 1.096890 2.120267 16 H 4.527852 3.447860 2.174385 1.100143 2.143353 6 7 8 9 10 6 C 0.000000 7 H 4.895704 0.000000 8 H 3.666328 2.420749 0.000000 9 H 2.095024 4.759578 2.653104 0.000000 10 H 1.088671 5.088410 4.286843 3.076383 0.000000 11 H 1.086995 5.367632 4.132341 2.442833 1.850010 12 H 4.896106 1.850097 3.071937 4.973797 4.812646 13 H 4.341999 4.156330 2.480534 3.108639 4.789258 14 H 4.368354 3.761680 3.088064 3.966012 4.413317 15 H 2.591428 4.668136 3.699582 3.089333 2.382357 16 H 3.189857 5.460196 3.771992 2.597288 3.476123 11 12 13 14 15 11 H 0.000000 12 H 5.672058 0.000000 13 H 5.156090 3.636169 0.000000 14 H 5.352707 2.522003 1.759048 0.000000 15 H 3.677153 3.736294 3.021957 2.333307 0.000000 16 H 4.114689 4.742291 2.331586 2.656436 1.760216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7203304 2.1589979 1.7654255 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2746314423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758544. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606137917 A.U. after 10 cycles Convg = 0.9738D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D+01 3.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D+00 4.33D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.83D-02 4.05D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.22D-05 7.51D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.46D-08 1.84D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.49D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.88D-15 1.07D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.43 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 0.000870994 0.000904161 0.001080334 2 6 -0.000224738 -0.000994985 0.000275253 3 6 -0.000127485 0.000131501 -0.001758944 4 6 0.000606262 -0.000852938 0.001600471 5 6 -0.000906397 0.001192093 0.000167616 6 6 -0.000277396 0.000053284 -0.001138260 7 1 0.000019984 0.000054334 0.000266809 8 1 -0.000085618 -0.000239017 0.000316009 9 1 -0.000207651 0.000313011 0.000245294 10 1 0.000124341 -0.000188064 -0.000332277 11 1 -0.000074858 0.000196291 -0.000095995 12 1 0.000135598 0.000237614 -0.000184741 13 1 -0.000284984 -0.000369142 -0.000139284 14 1 -0.000029379 0.000147098 -0.000557877 15 1 0.000300328 -0.000276429 -0.000222107 16 1 0.000161001 -0.000308812 0.000477697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758944 RMS 0.000580757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 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: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 15.72928 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.239440 -0.952164 0.275241 2 6 0 1.399727 -0.179086 -0.412770 3 6 0 0.784768 1.110783 0.063352 4 6 0 -0.737042 1.003080 0.393817 5 6 0 -1.503085 0.011794 -0.442713 6 6 0 -2.188316 -1.015772 0.061009 7 1 0 2.632312 -1.876777 -0.139846 8 1 0 1.102362 -0.498603 -1.412314 9 1 0 -1.487855 0.161914 -1.524198 10 1 0 -2.227834 -1.200620 1.133144 11 1 0 -2.735255 -1.710453 -0.571328 12 1 0 2.568289 -0.692922 1.280383 13 1 0 0.928193 1.873837 -0.715326 14 1 0 1.310528 1.473847 0.955082 15 1 0 -0.853257 0.721450 1.447602 16 1 0 -1.183803 2.002722 0.285778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332714 0.000000 3 C 2.533124 1.506197 0.000000 4 C 3.563212 2.571746 1.560997 0.000000 5 C 3.930798 2.909235 2.588079 1.506404 0.000000 6 C 4.433392 3.714641 3.655334 2.508529 1.333855 7 H 1.086993 2.115634 3.518554 4.464405 4.556308 8 H 2.084827 1.090691 2.206486 2.983382 2.826480 9 H 4.286243 3.112826 2.930100 2.224874 1.091960 10 H 4.555685 4.073399 3.944972 2.761405 2.116254 11 H 5.102869 4.412289 4.555518 3.505370 2.121537 12 H 1.088880 2.120456 2.813444 3.819376 4.476804 13 H 3.269079 2.127999 1.099620 2.182069 3.074514 14 H 2.685254 2.147362 1.097006 2.174668 3.465235 15 H 3.706776 3.057431 2.179645 1.096943 2.121127 16 H 4.522174 3.452953 2.172625 1.100252 2.143930 6 7 8 9 10 6 C 0.000000 7 H 4.901033 0.000000 8 H 3.642349 2.420595 0.000000 9 H 2.095345 4.800882 2.675449 0.000000 10 H 1.088670 5.069390 4.249987 3.076610 0.000000 11 H 1.087002 5.387449 4.111343 2.443301 1.850035 12 H 4.921016 1.850044 3.072022 5.004870 4.825167 13 H 4.320320 4.159604 2.478831 3.069568 4.778037 14 H 4.386282 3.764660 3.088440 3.962190 4.438973 15 H 2.592867 4.628170 3.673159 3.089885 2.383841 16 H 3.189181 5.458425 3.790343 2.599430 3.474109 11 12 13 14 15 11 H 0.000000 12 H 5.708921 0.000000 13 H 5.127253 3.641569 0.000000 14 H 5.370107 2.526395 1.759670 0.000000 15 H 3.678606 3.706128 3.029821 2.343211 0.000000 16 H 4.114524 4.725879 2.340800 2.636164 1.760896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7489426 2.1521439 1.7639274 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2904014573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606618320 A.U. after 10 cycles Convg = 0.8799D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D+01 3.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D+00 4.52D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.80D-02 3.93D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.22D-05 8.03D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.45D-08 1.84D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-11 4.56D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.65D-15 1.03D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.45 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 0.000902798 0.000948095 0.001066259 2 6 -0.000196939 -0.001006588 0.000281042 3 6 -0.000158754 0.000048899 -0.001744472 4 6 0.000612229 -0.000866351 0.001540334 5 6 -0.000946424 0.001215608 0.000211659 6 6 -0.000284112 0.000065738 -0.001141380 7 1 0.000027714 0.000063327 0.000269282 8 1 -0.000077232 -0.000234844 0.000320170 9 1 -0.000212132 0.000313817 0.000266634 10 1 0.000125224 -0.000185753 -0.000351519 11 1 -0.000074733 0.000200961 -0.000090567 12 1 0.000131014 0.000238426 -0.000188611 13 1 -0.000276268 -0.000362191 -0.000126677 14 1 -0.000033410 0.000127447 -0.000543002 15 1 0.000293633 -0.000265915 -0.000220241 16 1 0.000167390 -0.000300676 0.000451088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744472 RMS 0.000581176 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= -0.0000056215 Current lowest Hessian eigenvalue = 0.0000527496 Pt124 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: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 16.03194 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247332 -0.944321 0.283835 2 6 0 1.397871 -0.187100 -0.409856 3 6 0 0.782615 1.108976 0.048469 4 6 0 -0.731099 0.994472 0.405518 5 6 0 -1.511080 0.022285 -0.440371 6 6 0 -2.190694 -1.015032 0.050825 7 1 0 2.637648 -1.876200 -0.117194 8 1 0 1.089122 -0.527604 -1.398939 9 1 0 -1.510017 0.195383 -1.518634 10 1 0 -2.215656 -1.222562 1.119240 11 1 0 -2.747456 -1.695385 -0.588494 12 1 0 2.587306 -0.664299 1.279669 13 1 0 0.905958 1.856381 -0.748726 14 1 0 1.319250 1.495389 0.923832 15 1 0 -0.827111 0.689028 1.454731 16 1 0 -1.178850 1.996586 0.327745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332732 0.000000 3 C 2.533144 1.506125 0.000000 4 C 3.555950 2.567773 1.559463 0.000000 5 C 3.947717 2.916637 2.584744 1.506335 0.000000 6 C 4.444702 3.711536 3.654037 2.508851 1.333858 7 H 1.087000 2.115598 3.518503 4.456730 4.573908 8 H 2.084905 1.090667 2.206202 2.980937 2.825294 9 H 4.320358 3.135521 2.923461 2.224324 1.092070 10 H 4.549021 4.058065 3.946169 2.761983 2.116236 11 H 5.125716 4.414813 4.553193 3.505580 2.121546 12 H 1.088890 2.120606 2.813764 3.811493 4.497411 13 H 3.272522 2.128997 1.099704 2.180624 3.049765 14 H 2.687586 2.148412 1.097066 2.173362 3.470138 15 H 3.673013 3.032297 2.178336 1.096979 2.122209 16 H 4.515482 3.457171 2.170988 1.100346 2.144351 6 7 8 9 10 6 C 0.000000 7 H 4.907416 0.000000 8 H 3.618922 2.420643 0.000000 9 H 2.095622 4.843410 2.700474 0.000000 10 H 1.088669 5.050800 4.212570 3.076829 0.000000 11 H 1.087011 5.408712 4.091438 2.443649 1.850062 12 H 4.945944 1.849990 3.072162 5.035634 4.837959 13 H 4.298087 4.162901 2.477844 3.031271 4.765886 14 H 4.402735 3.766898 3.088806 3.957323 4.463296 15 H 2.595021 4.588670 3.646309 3.090460 2.386376 16 H 3.189100 5.455465 3.807449 2.600599 3.473377 11 12 13 14 15 11 H 0.000000 12 H 5.745682 0.000000 13 H 5.097858 3.646251 0.000000 14 H 5.385747 2.529593 1.760277 0.000000 15 H 3.680750 3.677007 3.036686 2.353495 0.000000 16 H 4.114690 4.708545 2.350504 2.616681 1.761682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7796599 2.1448913 1.7622491 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3043166191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607093927 A.U. after 10 cycles Convg = 0.7862D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+01 3.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D+00 4.60D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.78D-02 3.80D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.39D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.44D-08 1.80D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.42D-11 4.60D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.43D-15 1.02D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 61.48 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 0.000929181 0.000983284 0.001030227 2 6 -0.000166150 -0.001011073 0.000279864 3 6 -0.000184150 -0.000035825 -0.001698931 4 6 0.000606588 -0.000862829 0.001457268 5 6 -0.000972872 0.001219301 0.000254552 6 6 -0.000291958 0.000078703 -0.001127071 7 1 0.000035958 0.000072860 0.000267833 8 1 -0.000067116 -0.000226756 0.000323195 9 1 -0.000213428 0.000307667 0.000287464 10 1 0.000123214 -0.000178529 -0.000368449 11 1 -0.000073248 0.000203347 -0.000082471 12 1 0.000124633 0.000236324 -0.000194624 13 1 -0.000262057 -0.000349846 -0.000111044 14 1 -0.000037856 0.000103180 -0.000520791 15 1 0.000278378 -0.000249166 -0.000217972 16 1 0.000170882 -0.000290642 0.000420951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698931 RMS 0.000573892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 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: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 16.33460 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255659 -0.936036 0.292256 2 6 0 1.396206 -0.195263 -0.406927 3 6 0 0.780277 1.106477 0.033836 4 6 0 -0.725149 0.985883 0.416762 5 6 0 -1.519437 0.033009 -0.437581 6 6 0 -2.193219 -1.014160 0.040558 7 1 0 2.644018 -1.874859 -0.094234 8 1 0 1.076346 -0.556740 -1.384945 9 1 0 -1.532930 0.229454 -1.511860 10 1 0 -2.203297 -1.244850 1.104460 11 1 0 -2.759968 -1.679800 -0.605453 12 1 0 2.606356 -0.634984 1.278205 13 1 0 0.883945 1.838394 -0.780450 14 1 0 1.327146 1.514987 0.892748 15 1 0 -0.801424 0.657615 1.460712 16 1 0 -1.172756 1.989991 0.368278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332764 0.000000 3 C 2.532862 1.506043 0.000000 4 C 3.548872 2.563925 1.558039 0.000000 5 C 3.965232 2.924726 2.581328 1.506243 0.000000 6 C 4.456677 3.708747 3.652236 2.509369 1.333853 7 H 1.087007 2.115622 3.518280 4.449298 4.592626 8 H 2.085101 1.090640 2.206102 2.978459 2.825490 9 H 4.355066 3.159287 2.917066 2.223574 1.092175 10 H 4.542832 4.042566 3.946731 2.762973 2.116241 11 H 5.149328 4.417810 4.550315 3.505893 2.121512 12 H 1.088907 2.120728 2.813486 3.803711 4.517999 13 H 3.275631 2.130185 1.099778 2.179283 3.025429 14 H 2.688911 2.149157 1.097121 2.172194 3.474057 15 H 3.640161 3.007499 2.176978 1.097000 2.123486 16 H 4.507931 3.460613 2.169514 1.100425 2.144615 6 7 8 9 10 6 C 0.000000 7 H 4.915062 0.000000 8 H 3.596018 2.420944 0.000000 9 H 2.095843 4.887197 2.728100 0.000000 10 H 1.088671 5.032916 4.174529 3.077026 0.000000 11 H 1.087020 5.431617 4.072613 2.443859 1.850099 12 H 4.971063 1.849945 3.072365 5.066104 4.851277 13 H 4.275519 4.166172 2.477720 2.994150 4.752930 14 H 4.417667 3.768201 3.089148 3.951552 4.486150 15 H 2.597838 4.549984 3.619178 3.091053 2.389882 16 H 3.189619 5.451490 3.823361 2.600795 3.473927 11 12 13 14 15 11 H 0.000000 12 H 5.782495 0.000000 13 H 5.068177 3.649981 0.000000 14 H 5.399608 2.531271 1.760855 0.000000 15 H 3.683537 3.649259 3.042617 2.363997 0.000000 16 H 4.115187 4.690432 2.360631 2.598116 1.762534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8127828 2.1371534 1.7603177 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3150715235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607557607 A.U. after 10 cycles Convg = 0.6628D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+01 3.76D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D+00 4.61D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.75D-02 3.67D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.61D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.43D-08 1.77D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.27D-15 1.03D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.51 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 0.000950089 0.001008221 0.000971376 2 6 -0.000133265 -0.001009526 0.000274145 3 6 -0.000202012 -0.000120566 -0.001617877 4 6 0.000588343 -0.000839333 0.001349141 5 6 -0.000984455 0.001201090 0.000291230 6 6 -0.000299494 0.000091674 -0.001092724 7 1 0.000044486 0.000082966 0.000262330 8 1 -0.000054905 -0.000215262 0.000325556 9 1 -0.000211873 0.000295178 0.000306822 10 1 0.000118019 -0.000166258 -0.000382993 11 1 -0.000069980 0.000203016 -0.000071418 12 1 0.000115910 0.000230535 -0.000203906 13 1 -0.000242631 -0.000333301 -0.000095025 14 1 -0.000042107 0.000077615 -0.000491203 15 1 0.000252137 -0.000227384 -0.000213025 16 1 0.000171738 -0.000278664 0.000387570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617877 RMS 0.000558273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 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: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 16.63726 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264546 -0.927274 0.300422 2 6 0 1.394723 -0.203644 -0.403960 3 6 0 0.777780 1.103235 0.019537 4 6 0 -0.719266 0.977361 0.427512 5 6 0 -1.528182 0.043949 -0.434353 6 6 0 -2.195929 -1.013130 0.030228 7 1 0 2.651626 -1.872664 -0.071071 8 1 0 1.063980 -0.586104 -1.370272 9 1 0 -1.556660 0.264050 -1.503843 10 1 0 -2.190808 -1.267373 1.088786 11 1 0 -2.772838 -1.663701 -0.622126 12 1 0 2.625616 -0.604859 1.275842 13 1 0 0.862362 1.819904 -0.810457 14 1 0 1.334252 1.532529 0.862041 15 1 0 -0.776569 0.627374 1.465616 16 1 0 -1.165610 1.983062 0.407215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332811 0.000000 3 C 2.532259 1.505955 0.000000 4 C 3.542164 2.560288 1.556739 0.000000 5 C 3.983460 2.933531 2.577898 1.506125 0.000000 6 C 4.469476 3.706288 3.649939 2.510064 1.333843 7 H 1.087015 2.115715 3.517881 4.442314 4.612611 8 H 2.085419 1.090608 2.206206 2.975974 2.827051 9 H 4.390471 3.184202 2.911104 2.222650 1.092275 10 H 4.537331 4.026890 3.946592 2.764335 2.116268 11 H 5.173843 4.421304 4.546927 3.506295 2.121438 12 H 1.088930 2.120803 2.812541 3.796225 4.538696 13 H 3.278285 2.131524 1.099845 2.178071 3.001695 14 H 2.689143 2.149584 1.097164 2.171167 3.477073 15 H 3.608737 2.983356 2.175681 1.097012 2.124897 16 H 4.499715 3.463379 2.168215 1.100486 2.144726 6 7 8 9 10 6 C 0.000000 7 H 4.924211 0.000000 8 H 3.573620 2.421524 0.000000 9 H 2.096002 4.932348 2.758325 0.000000 10 H 1.088674 5.016056 4.135788 3.077194 0.000000 11 H 1.087029 5.456385 4.054887 2.443918 1.850150 12 H 4.996553 1.849915 3.072618 5.096380 4.865374 13 H 4.252761 4.169318 2.478491 2.958570 4.739225 14 H 4.431080 3.768489 3.089478 3.945101 4.507429 15 H 2.601187 4.512662 3.591992 3.091640 2.394189 16 H 3.190743 5.446713 3.838118 2.600013 3.475758 11 12 13 14 15 11 H 0.000000 12 H 5.819514 0.000000 13 H 5.038418 3.652558 0.000000 14 H 5.411731 2.531260 1.761396 0.000000 15 H 3.686839 3.623434 3.047742 2.374694 0.000000 16 H 4.116018 4.671750 2.371080 2.580535 1.763365 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8486210 2.1288266 1.7580404 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3209115906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608002639 A.U. after 10 cycles Convg = 0.6090D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+01 3.80D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D+00 4.59D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.72D-02 3.60D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.73D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-08 1.73D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-11 4.69D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.12D-15 1.05D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.53 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 0.000966398 0.001020235 0.000892189 2 6 -0.000097737 -0.001001878 0.000270440 3 6 -0.000211167 -0.000200809 -0.001504238 4 6 0.000555143 -0.000796933 0.001218867 5 6 -0.000982954 0.001163089 0.000315499 6 6 -0.000305726 0.000104962 -0.001039058 7 1 0.000053074 0.000093024 0.000252526 8 1 -0.000041470 -0.000199927 0.000327273 9 1 -0.000207138 0.000275929 0.000323668 10 1 0.000109994 -0.000149484 -0.000394601 11 1 -0.000065093 0.000199650 -0.000057633 12 1 0.000105184 0.000220274 -0.000215879 13 1 -0.000220511 -0.000315024 -0.000078980 14 1 -0.000045870 0.000052976 -0.000455727 15 1 0.000218272 -0.000202080 -0.000203897 16 1 0.000169601 -0.000264003 0.000349551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504238 RMS 0.000535130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 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: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30265 NET REACTION COORDINATE UP TO THIS POINT = 16.93991 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.274149 -0.918016 0.308247 2 6 0 1.393432 -0.212312 -0.400876 3 6 0 0.775143 1.099203 0.005667 4 6 0 -0.713543 0.968963 0.437702 5 6 0 -1.537348 0.055082 -0.430723 6 6 0 -2.198872 -1.011910 0.019857 7 1 0 2.660686 -1.869536 -0.047863 8 1 0 1.051965 -0.615764 -1.354797 9 1 0 -1.581257 0.299033 -1.494598 10 1 0 -2.178255 -1.289989 1.072217 11 1 0 -2.786107 -1.647118 -0.638411 12 1 0 2.645311 -0.573870 1.272422 13 1 0 0.841357 1.800861 -0.838780 14 1 0 1.340592 1.548031 0.831894 15 1 0 -0.752973 0.598514 1.469525 16 1 0 -1.157513 1.975941 0.444301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332868 0.000000 3 C 2.531353 1.505866 0.000000 4 C 3.536064 2.556945 1.555571 0.000000 5 C 4.002562 2.943104 2.574537 1.505987 0.000000 6 C 4.483291 3.704190 3.647158 2.510907 1.333832 7 H 1.087021 2.115879 3.517322 4.436020 4.634029 8 H 2.085859 1.090568 2.206492 2.973454 2.829927 9 H 4.426693 3.210370 2.905802 2.221603 1.092369 10 H 4.532759 4.011027 3.945672 2.766018 2.116319 11 H 5.199417 4.425341 4.543085 3.506768 2.121325 12 H 1.088959 2.120814 2.810938 3.789326 4.559706 13 H 3.280375 2.132935 1.099908 2.176964 2.978673 14 H 2.688331 2.149726 1.097191 2.170293 3.479315 15 H 3.579370 2.960218 2.174559 1.097017 2.126383 16 H 4.491080 3.465558 2.167078 1.100526 2.144678 6 7 8 9 10 6 C 0.000000 7 H 4.935120 0.000000 8 H 3.551696 2.422397 0.000000 9 H 2.096090 4.978937 2.791103 0.000000 10 H 1.088676 5.000580 4.096254 3.077326 0.000000 11 H 1.087038 5.483227 4.038280 2.443813 1.850209 12 H 5.022639 1.849902 3.072912 5.126620 4.880543 13 H 4.229885 4.172209 2.480061 2.924832 4.724756 14 H 4.443028 3.767809 3.089811 3.938243 4.527073 15 H 2.604923 4.477365 3.564977 3.092210 2.399109 16 H 3.192465 5.441375 3.851685 2.598251 3.478864 11 12 13 14 15 11 H 0.000000 12 H 5.856915 0.000000 13 H 5.008713 3.653871 0.000000 14 H 5.422215 2.529589 1.761905 0.000000 15 H 3.690513 3.600232 3.052179 2.385617 0.000000 16 H 4.117177 4.652826 2.381686 2.563954 1.764098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8874903 2.1197891 1.7553002 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3196493669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608423140 A.U. after 10 cycles Convg = 0.8128D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.55D+01 3.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.06D+00 4.55D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.69D-02 3.51D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.80D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-08 1.70D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-11 4.77D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.95D-15 1.06D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.56 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 0.000978068 0.001017570 0.000797021 2 6 -0.000059610 -0.000987261 0.000275235 3 6 -0.000211783 -0.000272360 -0.001365939 4 6 0.000505283 -0.000737821 0.001071146 5 6 -0.000969477 0.001107186 0.000323908 6 6 -0.000310962 0.000118710 -0.000969272 7 1 0.000061197 0.000102119 0.000238511 8 1 -0.000028205 -0.000179657 0.000328287 9 1 -0.000198395 0.000248376 0.000336412 10 1 0.000099415 -0.000128945 -0.000402310 11 1 -0.000058950 0.000193067 -0.000041903 12 1 0.000093256 0.000205015 -0.000229697 13 1 -0.000196699 -0.000295215 -0.000061181 14 1 -0.000048862 0.000029919 -0.000416070 15 1 0.000182156 -0.000175481 -0.000190319 16 1 0.000163568 -0.000245223 0.000306170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365939 RMS 0.000505828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 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: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 17.24255 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284647 -0.908252 0.315645 2 6 0 1.392343 -0.221326 -0.397543 3 6 0 0.772395 1.094349 -0.007664 4 6 0 -0.708082 0.960752 0.447244 5 6 0 -1.546969 0.066366 -0.426764 6 6 0 -2.202121 -1.010462 0.009468 7 1 0 2.671400 -1.865409 -0.024792 8 1 0 1.040191 -0.645760 -1.338331 9 1 0 -1.606689 0.334133 -1.484206 10 1 0 -2.165772 -1.312514 1.054768 11 1 0 -2.799821 -1.630104 -0.654208 12 1 0 2.665747 -0.541988 1.267757 13 1 0 0.821102 1.781231 -0.865424 14 1 0 1.346162 1.561531 0.802515 15 1 0 -0.731012 0.571233 1.472517 16 1 0 -1.148596 1.968785 0.479218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332933 0.000000 3 C 2.530187 1.505770 0.000000 4 C 3.530853 2.553969 1.554541 0.000000 5 C 4.022727 2.953502 2.571350 1.505838 0.000000 6 C 4.498364 3.702508 3.643936 2.511869 1.333822 7 H 1.087026 2.116114 3.516629 4.430677 4.657034 8 H 2.086435 1.090521 2.206891 2.970794 2.833985 9 H 4.463797 3.237834 2.901405 2.220506 1.092451 10 H 4.529456 3.995008 3.943929 2.767975 2.116404 11 H 5.226232 4.429986 4.538876 3.507293 2.121174 12 H 1.088991 2.120756 2.808750 3.783410 4.581317 13 H 3.281800 2.134354 1.099969 2.175933 2.956509 14 H 2.686563 2.149616 1.097204 2.169578 3.480927 15 H 3.552665 2.938352 2.173665 1.097013 2.127898 16 H 4.482327 3.467228 2.166079 1.100548 2.144459 6 7 8 9 10 6 C 0.000000 7 H 4.948061 0.000000 8 H 3.530178 2.423586 0.000000 9 H 2.096077 5.026920 2.826207 0.000000 10 H 1.088673 4.986921 4.055821 3.077403 0.000000 11 H 1.087046 5.512331 4.022767 2.443499 1.850265 12 H 5.049643 1.849907 3.073254 5.156995 4.897208 13 H 4.207002 4.174716 2.482323 2.893295 4.709545 14 H 4.453581 3.766245 3.090140 3.931276 4.545047 15 H 2.608914 4.444723 3.538233 3.092773 2.404486 16 H 3.194760 5.435755 3.863951 2.595567 3.483221 11 12 13 14 15 11 H 0.000000 12 H 5.894945 0.000000 13 H 4.979247 3.653837 0.000000 14 H 5.431183 2.526370 1.762378 0.000000 15 H 3.694431 3.580385 3.055998 2.396716 0.000000 16 H 4.118640 4.634111 2.392268 2.548372 1.764702 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9297659 2.1098973 1.7519560 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3087915857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758398. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608814007 A.U. after 10 cycles Convg = 0.9823D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.55D+01 3.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.06D+00 4.49D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.66D-02 3.40D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.84D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-08 1.68D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-11 4.83D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.79D-15 1.07D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.58 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 0.000982343 0.000999735 0.000688846 2 6 -0.000019784 -0.000963261 0.000291015 3 6 -0.000205176 -0.000331711 -0.001208820 4 6 0.000438234 -0.000664243 0.000910754 5 6 -0.000941926 0.001031664 0.000315505 6 6 -0.000316515 0.000132012 -0.000886232 7 1 0.000068063 0.000109574 0.000220526 8 1 -0.000013932 -0.000156077 0.000328550 9 1 -0.000185496 0.000215825 0.000343352 10 1 0.000086147 -0.000105052 -0.000404336 11 1 -0.000051777 0.000183078 -0.000025280 12 1 0.000080164 0.000184340 -0.000245106 13 1 -0.000170639 -0.000272898 -0.000041798 14 1 -0.000050795 0.000009101 -0.000372866 15 1 0.000147583 -0.000149935 -0.000173379 16 1 0.000153505 -0.000222153 0.000259269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208820 RMS 0.000471248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 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: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 17.54518 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296226 -0.897981 0.322520 2 6 0 1.391482 -0.230725 -0.393800 3 6 0 0.769565 1.088653 -0.020325 4 6 0 -0.703006 0.952789 0.456033 5 6 0 -1.557074 0.077742 -0.422580 6 6 0 -2.205767 -1.008747 -0.000918 7 1 0 2.683947 -1.860229 -0.002101 8 1 0 1.028614 -0.676108 -1.320669 9 1 0 -1.632912 0.369096 -1.472797 10 1 0 -2.153527 -1.334725 1.036485 11 1 0 -2.814030 -1.612741 -0.669415 12 1 0 2.687232 -0.509261 1.261660 13 1 0 0.801842 1.761043 -0.890329 14 1 0 1.350933 1.573039 0.774181 15 1 0 -0.710971 0.545657 1.474655 16 1 0 -1.139040 1.961748 0.511670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333006 0.000000 3 C 2.528824 1.505663 0.000000 4 C 3.526836 2.551431 1.553655 0.000000 5 C 4.044148 2.964787 2.568463 1.505689 0.000000 6 C 4.514956 3.701334 3.640339 2.512910 1.333814 7 H 1.087026 2.116407 3.515835 4.426558 4.681752 8 H 2.087136 1.090471 2.207347 2.967909 2.839126 9 H 4.501863 3.266647 2.898160 2.219416 1.092517 10 H 4.527781 3.978897 3.941329 2.770136 2.116528 11 H 5.254478 4.435343 4.534425 3.507849 2.120991 12 H 1.089025 2.120636 2.806111 3.778934 4.603843 13 H 3.282468 2.135734 1.100026 2.174979 2.935435 14 H 2.683937 2.149276 1.097205 2.169008 3.482048 15 H 3.529128 2.917911 2.172970 1.097001 2.129398 16 H 4.473800 3.468480 2.165200 1.100554 2.144074 6 7 8 9 10 6 C 0.000000 7 H 4.963298 0.000000 8 H 3.509076 2.425055 0.000000 9 H 2.095958 5.076230 2.863445 0.000000 10 H 1.088667 4.975538 4.014471 3.077424 0.000000 11 H 1.087052 5.543854 4.008407 2.442978 1.850311 12 H 5.077896 1.849924 3.073642 5.187717 4.915796 13 H 4.184316 4.176707 2.485222 2.864405 4.693677 14 H 4.462793 3.763890 3.090461 3.924503 4.561265 15 H 2.613026 4.415265 3.511795 3.093319 2.410145 16 H 3.197576 5.430166 3.874852 2.592018 3.488746 11 12 13 14 15 11 H 0.000000 12 H 5.933853 0.000000 13 H 4.950329 3.652401 0.000000 14 H 5.438758 2.521766 1.762793 0.000000 15 H 3.698456 3.564548 3.059235 2.407827 0.000000 16 H 4.120380 4.616138 2.402687 2.533767 1.765191 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9758391 2.0989996 1.7478532 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2855358617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758391. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609171683 A.U. after 11 cycles Convg = 0.3994D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D+01 3.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.06D+00 4.40D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.63D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.86D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-08 1.75D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-11 4.85D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D-15 1.08D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.61 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 0.000974939 0.000966959 0.000571521 2 6 0.000021293 -0.000928647 0.000314919 3 6 -0.000192995 -0.000376327 -0.001040655 4 6 0.000358130 -0.000582187 0.000747722 5 6 -0.000900910 0.000940885 0.000291003 6 6 -0.000321823 0.000143539 -0.000794546 7 1 0.000073176 0.000114599 0.000199004 8 1 0.000002928 -0.000132643 0.000327837 9 1 -0.000169141 0.000184731 0.000345424 10 1 0.000071067 -0.000078811 -0.000400013 11 1 -0.000044115 0.000170162 -0.000008897 12 1 0.000065738 0.000158711 -0.000260471 13 1 -0.000143631 -0.000249062 -0.000024238 14 1 -0.000051518 -0.000008192 -0.000327219 15 1 0.000116264 -0.000126943 -0.000154457 16 1 0.000140597 -0.000196774 0.000213066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040655 RMS 0.000433364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 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: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 17.84778 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309002 -0.887270 0.328750 2 6 0 1.390891 -0.240510 -0.389503 3 6 0 0.766682 1.082123 -0.032184 4 6 0 -0.698437 0.945126 0.464002 5 6 0 -1.567674 0.089168 -0.418280 6 6 0 -2.209871 -1.006726 -0.011277 7 1 0 2.698421 -1.853996 0.019860 8 1 0 1.017325 -0.706770 -1.301683 9 1 0 -1.659891 0.403846 -1.460477 10 1 0 -2.141618 -1.356385 1.017440 11 1 0 -2.828773 -1.595125 -0.683911 12 1 0 2.709952 -0.475931 1.253994 13 1 0 0.783802 1.740342 -0.913448 14 1 0 1.354872 1.582607 0.747177 15 1 0 -0.693042 0.521827 1.476011 16 1 0 -1.129038 1.954971 0.541486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333084 0.000000 3 C 2.527357 1.505547 0.000000 4 C 3.524295 2.549411 1.552914 0.000000 5 C 4.066952 2.977016 2.565978 1.505542 0.000000 6 C 4.533221 3.700761 3.636426 2.513971 1.333811 7 H 1.087023 2.116731 3.514985 4.423911 4.708229 8 H 2.087898 1.090423 2.207847 2.964834 2.845371 9 H 4.540971 3.296885 2.896262 2.218332 1.092566 10 H 4.527955 3.962737 3.937796 2.772367 2.116678 11 H 5.284247 4.441534 4.529868 3.508406 2.120796 12 H 1.089054 2.120478 2.803228 3.776322 4.627517 13 H 3.282322 2.137019 1.100079 2.174114 2.915648 14 H 2.680623 2.148742 1.097203 2.168558 3.482803 15 H 3.509135 2.898979 2.172413 1.096984 2.130848 16 H 4.465838 3.469427 2.164420 1.100549 2.143542 6 7 8 9 10 6 C 0.000000 7 H 4.980981 0.000000 8 H 3.488540 2.426662 0.000000 9 H 2.095799 5.126805 2.902786 0.000000 10 H 1.088658 4.966766 3.972310 3.077425 0.000000 11 H 1.087056 5.577830 3.995408 2.442381 1.850344 12 H 5.107574 1.849941 3.074046 5.218993 4.936486 13 H 4.162016 4.178050 2.488697 2.838502 4.677193 14 H 4.470714 3.760898 3.090794 3.918163 4.575605 15 H 2.617111 4.389411 3.485740 3.093813 2.415852 16 H 3.200843 5.424921 3.884458 2.587596 3.495273 11 12 13 14 15 11 H 0.000000 12 H 5.973738 0.000000 13 H 4.922269 3.649620 0.000000 14 H 5.445078 2.516086 1.763144 0.000000 15 H 3.702445 3.553193 3.061922 2.418761 0.000000 16 H 4.122364 4.599434 2.412853 2.520073 1.765597 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0259286 2.0870040 1.7428703 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2473539593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758391. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609495305 A.U. after 11 cycles Convg = 0.3939D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.53D+01 3.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D+00 4.36D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.60D-02 3.16D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-08 1.82D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-11 4.86D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.49D-15 1.08D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.64 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 0.000952896 0.000921362 0.000452357 2 6 0.000061807 -0.000886442 0.000340944 3 6 -0.000176847 -0.000405142 -0.000875277 4 6 0.000275569 -0.000501059 0.000598018 5 6 -0.000851622 0.000848171 0.000255650 6 6 -0.000324023 0.000152950 -0.000703316 7 1 0.000076451 0.000116064 0.000175179 8 1 0.000019242 -0.000109550 0.000326159 9 1 -0.000149883 0.000154592 0.000343719 10 1 0.000056001 -0.000052184 -0.000390714 11 1 -0.000036689 0.000155841 0.000005902 12 1 0.000050760 0.000130433 -0.000272660 13 1 -0.000118022 -0.000224893 -0.000010655 14 1 -0.000050948 -0.000021147 -0.000282452 15 1 0.000088735 -0.000107153 -0.000134724 16 1 0.000126574 -0.000171843 0.000171871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952896 RMS 0.000395759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 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: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30259 NET REACTION COORDINATE UP TO THIS POINT = 18.15037 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322988 -0.876236 0.334187 2 6 0 1.390574 -0.250655 -0.384550 3 6 0 0.763774 1.074813 -0.043128 4 6 0 -0.694448 0.937790 0.471171 5 6 0 -1.578713 0.100612 -0.413954 6 6 0 -2.214462 -1.004351 -0.021600 7 1 0 2.714727 -1.846811 0.040708 8 1 0 1.006291 -0.737673 -1.281253 9 1 0 -1.687380 0.438271 -1.447369 10 1 0 -2.130191 -1.377232 0.997721 11 1 0 -2.844013 -1.577344 -0.697646 12 1 0 2.734014 -0.442327 1.244610 13 1 0 0.767102 1.719188 -0.934789 14 1 0 1.358002 1.590364 0.721694 15 1 0 -0.677296 0.499673 1.476703 16 1 0 -1.118764 1.948539 0.568717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333165 0.000000 3 C 2.525887 1.505428 0.000000 4 C 3.523404 2.547936 1.552318 0.000000 5 C 4.091114 2.990137 2.563947 1.505403 0.000000 6 C 4.553179 3.700821 3.632254 2.514990 1.333814 7 H 1.087016 2.117059 3.514133 4.422870 4.736328 8 H 2.088668 1.090383 2.208364 2.961533 2.852573 9 H 4.580930 3.328364 2.895727 2.217258 1.092598 10 H 4.530130 3.946598 3.933309 2.774516 2.116832 11 H 5.315461 4.448580 4.525313 3.508940 2.120613 12 H 1.089078 2.120314 2.800327 3.775882 4.652444 13 H 3.281357 2.138168 1.100132 2.173347 2.897224 14 H 2.676840 2.148066 1.097202 2.168217 3.483296 15 H 3.492875 2.881553 2.171947 1.096966 2.132226 16 H 4.458701 3.470152 2.163723 1.100533 2.142903 6 7 8 9 10 6 C 0.000000 7 H 5.001052 0.000000 8 H 3.468586 2.428276 0.000000 9 H 2.095660 5.178274 2.943858 0.000000 10 H 1.088649 4.960808 3.929411 3.077434 0.000000 11 H 1.087057 5.614034 3.983777 2.441841 1.850366 12 H 5.138732 1.849953 3.074450 5.250803 4.959385 13 H 4.140205 4.178658 2.492672 2.815665 4.660120 14 H 4.477446 3.757474 3.091157 3.912353 4.588061 15 H 2.621046 4.367367 3.460031 3.094227 2.421385 16 H 3.204464 5.420252 3.892812 2.582410 3.502540 11 12 13 14 15 11 H 0.000000 12 H 6.014567 0.000000 13 H 4.895254 3.645637 0.000000 14 H 5.450305 2.509717 1.763433 0.000000 15 H 3.706273 3.546585 3.064114 2.429420 0.000000 16 H 4.124562 4.584427 2.422731 2.507202 1.765940 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0800607 2.0739391 1.7369700 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1933449137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758537. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609786091 A.U. after 11 cycles Convg = 0.3832D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.53D+01 3.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D+00 4.45D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.56D-02 3.03D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.40D-08 1.88D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.37D-15 1.08D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.67 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 0.000915080 0.000867976 0.000337493 2 6 0.000096267 -0.000840212 0.000364159 3 6 -0.000158390 -0.000417770 -0.000723048 4 6 0.000200019 -0.000426853 0.000472313 5 6 -0.000793160 0.000759918 0.000218130 6 6 -0.000321886 0.000160775 -0.000620098 7 1 0.000077678 0.000113831 0.000150980 8 1 0.000032031 -0.000085013 0.000325050 9 1 -0.000128189 0.000121784 0.000335379 10 1 0.000041105 -0.000026881 -0.000376526 11 1 -0.000029796 0.000141145 0.000017587 12 1 0.000035937 0.000101834 -0.000281769 13 1 -0.000094729 -0.000200474 0.000000032 14 1 -0.000049217 -0.000030434 -0.000241585 15 1 0.000064736 -0.000090051 -0.000115517 16 1 0.000112512 -0.000149574 0.000137420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915080 RMS 0.000360398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 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: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30259 NET REACTION COORDINATE UP TO THIS POINT = 18.45296 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338165 -0.864956 0.338653 2 6 0 1.390450 -0.261136 -0.378844 3 6 0 0.760871 1.066809 -0.053061 4 6 0 -0.691069 0.930782 0.477632 5 6 0 -1.590031 0.111999 -0.409681 6 6 0 -2.219595 -1.001560 -0.031908 7 1 0 2.732655 -1.838814 0.060141 8 1 0 0.995167 -0.768809 -1.259129 9 1 0 -1.714751 0.471972 -1.433719 10 1 0 -2.119679 -1.396927 0.977461 11 1 0 -2.859630 -1.559473 -0.710713 12 1 0 2.759636 -0.408591 1.233215 13 1 0 0.751791 1.697683 -0.954358 14 1 0 1.360411 1.596462 0.697858 15 1 0 -0.663745 0.479085 1.476894 16 1 0 -1.108397 1.942473 0.593533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333253 0.000000 3 C 2.524483 1.505305 0.000000 4 C 3.524237 2.546948 1.551861 0.000000 5 C 4.116450 3.003906 2.562339 1.505278 0.000000 6 C 4.574839 3.701489 3.627916 2.515942 1.333821 7 H 1.087009 2.117377 3.513316 4.423443 4.765712 8 H 2.089448 1.090358 2.208843 2.957760 2.860180 9 H 4.621126 3.360429 2.896334 2.216234 1.092606 10 H 4.534693 3.930725 3.928046 2.776506 2.116967 11 H 5.347952 4.456343 4.520828 3.509442 2.120453 12 H 1.089104 2.120176 2.797566 3.777855 4.678645 13 H 3.279569 2.139176 1.100191 2.172690 2.880138 14 H 2.672753 2.147292 1.097206 2.167995 3.483587 15 H 3.480446 2.865556 2.171570 1.096950 2.133523 16 H 4.452574 3.470685 2.163108 1.100507 2.142205 6 7 8 9 10 6 C 0.000000 7 H 5.023370 0.000000 8 H 3.448904 2.429866 0.000000 9 H 2.095528 5.229796 2.985578 0.000000 10 H 1.088634 4.958012 3.885760 3.077424 0.000000 11 H 1.087055 5.652070 3.973080 2.441363 1.850372 12 H 5.171545 1.849963 3.074879 5.282808 4.984971 13 H 4.118976 4.178497 2.497138 2.795708 4.642616 14 H 4.483159 3.753778 3.091554 3.907009 4.598868 15 H 2.624778 4.349181 3.434392 3.094565 2.426644 16 H 3.208312 5.416301 3.899793 2.576778 3.510226 11 12 13 14 15 11 H 0.000000 12 H 6.056362 0.000000 13 H 4.869372 3.640509 0.000000 14 H 5.454607 2.502933 1.763656 0.000000 15 H 3.709886 3.544980 3.065895 2.439802 0.000000 16 H 4.126924 4.571474 2.432322 2.495120 1.766224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1383307 2.0599113 1.7301844 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1246775541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758537. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610045534 A.U. after 11 cycles Convg = 0.3841D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.52D+01 3.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D+00 4.53D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.53D-02 2.89D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.20D-05 9.15D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.40D-08 1.94D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-11 4.90D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.24D-15 1.07D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.70 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 0.000861436 0.000813054 0.000228466 2 6 0.000121105 -0.000791978 0.000383157 3 6 -0.000139532 -0.000414391 -0.000584436 4 6 0.000134136 -0.000359506 0.000370139 5 6 -0.000718079 0.000669377 0.000182955 6 6 -0.000318071 0.000167382 -0.000545255 7 1 0.000076801 0.000109215 0.000127855 8 1 0.000044268 -0.000058887 0.000327069 9 1 -0.000105224 0.000089128 0.000315694 10 1 0.000025179 -0.000004469 -0.000353853 11 1 -0.000023256 0.000126158 0.000025057 12 1 0.000020103 0.000073070 -0.000292201 13 1 -0.000074110 -0.000176431 0.000009137 14 1 -0.000046674 -0.000037188 -0.000204901 15 1 0.000043723 -0.000074477 -0.000097417 16 1 0.000098195 -0.000130056 0.000108535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861436 RMS 0.000326648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 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: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30258 NET REACTION COORDINATE UP TO THIS POINT = 18.75554 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354559 -0.853425 0.341948 2 6 0 1.390400 -0.271937 -0.372258 3 6 0 0.757986 1.058201 -0.061872 4 6 0 -0.688338 0.924106 0.483470 5 6 0 -1.601375 0.123164 -0.405568 6 6 0 -2.225389 -0.998291 -0.042200 7 1 0 2.752058 -1.830080 0.077908 8 1 0 0.983527 -0.800247 -1.234934 9 1 0 -1.741127 0.504329 -1.419932 10 1 0 -2.110821 -1.415038 0.956929 11 1 0 -2.875474 -1.541603 -0.723283 12 1 0 2.787154 -0.374664 1.219373 13 1 0 0.737899 1.675935 -0.972130 14 1 0 1.362181 1.601028 0.675802 15 1 0 -0.652467 0.460051 1.476764 16 1 0 -1.098177 1.936777 0.615987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333350 0.000000 3 C 2.523178 1.505175 0.000000 4 C 3.526878 2.546358 1.551526 0.000000 5 C 4.142695 3.017935 2.561056 1.505169 0.000000 6 C 4.598313 3.702764 3.623545 2.516836 1.333826 7 H 1.087004 2.117681 3.512553 4.425647 4.795967 8 H 2.090243 1.090352 2.209248 2.953209 2.867447 9 H 4.660725 3.392148 2.897700 2.215292 1.092589 10 H 4.542381 3.915606 3.922362 2.778347 2.117073 11 H 5.381594 4.464633 4.516467 3.509920 2.120311 12 H 1.089139 2.120085 2.795033 3.782512 4.706108 13 H 3.276897 2.140049 1.100259 2.172135 2.864314 14 H 2.668448 2.146445 1.097213 2.167912 3.483692 15 H 3.472064 2.850964 2.171305 1.096935 2.134735 16 H 4.447663 3.471031 2.162575 1.100468 2.141488 6 7 8 9 10 6 C 0.000000 7 H 5.047899 0.000000 8 H 3.429137 2.431423 0.000000 9 H 2.095358 5.280313 3.026529 0.000000 10 H 1.088605 4.959086 3.841513 3.077355 0.000000 11 H 1.087048 5.691594 3.962736 2.440881 1.850358 12 H 5.206348 1.849975 3.075356 5.314497 5.014121 13 H 4.098455 4.177507 2.502175 2.778265 4.624996 14 H 4.488056 3.749899 3.091993 3.901970 4.608409 15 H 2.628325 4.335008 3.408539 3.094833 2.431662 16 H 3.212232 5.413229 3.905214 2.571041 3.518004 11 12 13 14 15 11 H 0.000000 12 H 6.099263 0.000000 13 H 4.844682 3.634155 0.000000 14 H 5.458140 2.495871 1.763808 0.000000 15 H 3.713298 3.548801 3.067340 2.449934 0.000000 16 H 4.129352 4.560989 2.441583 2.483881 1.766441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2010468 2.0450100 1.7225519 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0432849656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610274814 A.U. after 11 cycles Convg = 0.4091D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.51D+01 3.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.03D+00 4.82D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.49D-02 2.75D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.19D-05 9.23D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.39D-08 1.99D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.14D-15 1.06D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.74 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 0.000793060 0.000761887 0.000125772 2 6 0.000140046 -0.000743448 0.000398971 3 6 -0.000121589 -0.000397319 -0.000457510 4 6 0.000077331 -0.000297940 0.000285660 5 6 -0.000625340 0.000571310 0.000148615 6 6 -0.000315924 0.000172573 -0.000475487 7 1 0.000074449 0.000103403 0.000106298 8 1 0.000060212 -0.000031805 0.000333649 9 1 -0.000082564 0.000062492 0.000283277 10 1 0.000008468 0.000012594 -0.000318707 11 1 -0.000017367 0.000110885 0.000028037 12 1 0.000001077 0.000043070 -0.000307536 13 1 -0.000056781 -0.000154138 0.000016813 14 1 -0.000043804 -0.000041880 -0.000171711 15 1 0.000025701 -0.000060022 -0.000079670 16 1 0.000083024 -0.000111665 0.000083527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793060 RMS 0.000294170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 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: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30255 NET REACTION COORDINATE UP TO THIS POINT = 19.05809 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372218 -0.841604 0.343870 2 6 0 1.390334 -0.283022 -0.364649 3 6 0 0.755116 1.049075 -0.069432 4 6 0 -0.686319 0.917789 0.488715 5 6 0 -1.612461 0.133865 -0.401769 6 6 0 -2.232001 -0.994498 -0.052393 7 1 0 2.772889 -1.820617 0.093735 8 1 0 0.971113 -0.832044 -1.208288 9 1 0 -1.765614 0.534675 -1.406538 10 1 0 -2.104457 -1.431088 0.936590 11 1 0 -2.891425 -1.523864 -0.735460 12 1 0 2.816864 -0.340451 1.202622 13 1 0 0.725447 1.654030 -0.988066 14 1 0 1.363347 1.604193 0.655683 15 1 0 -0.643628 0.442713 1.476497 16 1 0 -1.088406 1.931482 0.635924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333458 0.000000 3 C 2.522004 1.505038 0.000000 4 C 3.531443 2.546108 1.551289 0.000000 5 C 4.169555 3.031823 2.559977 1.505071 0.000000 6 C 4.623769 3.704729 3.619303 2.517693 1.333828 7 H 1.087001 2.117964 3.511861 4.429559 4.826678 8 H 2.091024 1.090366 2.209584 2.947680 2.873728 9 H 4.698907 3.422596 2.899403 2.214416 1.092550 10 H 4.554057 3.901903 3.916689 2.780096 2.117154 11 H 5.416306 4.473326 4.512302 3.510380 2.120179 12 H 1.089182 2.120053 2.792796 3.790135 4.734762 13 H 3.273239 2.140770 1.100336 2.171639 2.849642 14 H 2.664014 2.145551 1.097220 2.167985 3.483605 15 H 3.468089 2.837870 2.171187 1.096919 2.135862 16 H 4.444234 3.471214 2.162115 1.100417 2.140764 6 7 8 9 10 6 C 0.000000 7 H 5.074717 0.000000 8 H 3.409168 2.432887 0.000000 9 H 2.095136 5.328811 3.065436 0.000000 10 H 1.088561 4.964942 3.797169 3.077221 0.000000 11 H 1.087036 5.732371 3.952389 2.440364 1.850318 12 H 5.243461 1.849987 3.075865 5.345340 5.047739 13 H 4.078809 4.175582 2.507871 2.762871 4.607669 14 H 4.492338 3.745920 3.092490 3.897052 4.617089 15 H 2.631731 4.325191 3.382376 3.095028 2.436525 16 H 3.216047 5.411267 3.908941 2.565411 3.525570 11 12 13 14 15 11 H 0.000000 12 H 6.143386 0.000000 13 H 4.821263 3.626444 0.000000 14 H 5.461053 2.488674 1.763891 0.000000 15 H 3.716553 3.558561 3.068505 2.459820 0.000000 16 H 4.131706 4.553456 2.450384 2.473580 1.766585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2685621 2.0292862 1.7140936 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9506561620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610475612 A.U. after 10 cycles Convg = 0.8761D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.49D+01 3.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.01D+00 5.35D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.44D-02 2.60D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.18D-05 9.29D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.38D-08 2.03D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-11 4.82D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.02D-15 1.03D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.79 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 0.000712160 0.000717614 0.000032179 2 6 0.000161002 -0.000697364 0.000412779 3 6 -0.000105001 -0.000370831 -0.000344444 4 6 0.000030463 -0.000243605 0.000215046 5 6 -0.000524999 0.000470498 0.000113831 6 6 -0.000316262 0.000175366 -0.000409465 7 1 0.000071377 0.000096833 0.000086648 8 1 0.000080156 -0.000003334 0.000344370 9 1 -0.000061458 0.000044183 0.000240131 10 1 -0.000006740 0.000022091 -0.000271351 11 1 -0.000012906 0.000095921 0.000027049 12 1 -0.000022370 0.000011584 -0.000327670 13 1 -0.000042944 -0.000134270 0.000022660 14 1 -0.000041034 -0.000044362 -0.000142215 15 1 0.000011385 -0.000047306 -0.000061704 16 1 0.000067172 -0.000093018 0.000062155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717614 RMS 0.000264497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 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: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30250 NET REACTION COORDINATE UP TO THIS POINT = 19.36059 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391122 -0.829478 0.344245 2 6 0 1.390218 -0.294312 -0.355899 3 6 0 0.752264 1.039548 -0.075647 4 6 0 -0.685065 0.911866 0.493352 5 6 0 -1.623023 0.143835 -0.398461 6 6 0 -2.239565 -0.990172 -0.062313 7 1 0 2.795053 -1.810446 0.107366 8 1 0 0.957842 -0.864151 -1.178886 9 1 0 -1.787419 0.562364 -1.394127 10 1 0 -2.101300 -1.444654 0.917062 11 1 0 -2.907380 -1.506440 -0.747227 12 1 0 2.848875 -0.305946 1.182575 13 1 0 0.714441 1.632050 -1.002167 14 1 0 1.363913 1.606150 0.637622 15 1 0 -0.637352 0.427257 1.476242 16 1 0 -1.079392 1.926640 0.653119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333571 0.000000 3 C 2.520996 1.504894 0.000000 4 C 3.537999 2.546152 1.551121 0.000000 5 C 4.196702 3.045226 2.559003 1.504981 0.000000 6 C 4.651276 3.707524 3.615381 2.518528 1.333825 7 H 1.087000 2.118216 3.511260 4.435221 4.857414 8 H 2.091750 1.090400 2.209857 2.941047 2.878535 9 H 4.734909 3.450969 2.901049 2.213575 1.092495 10 H 4.570384 3.890297 3.911464 2.781805 2.117225 11 H 5.451945 4.482381 4.508444 3.510830 2.120051 12 H 1.089230 2.120075 2.790923 3.800897 4.764435 13 H 3.268517 2.141309 1.100423 2.171143 2.836016 14 H 2.659607 2.144652 1.097226 2.168215 3.483335 15 H 3.468783 2.826383 2.171241 1.096902 2.136910 16 H 4.442528 3.471270 2.161711 1.100357 2.140035 6 7 8 9 10 6 C 0.000000 7 H 5.103824 0.000000 8 H 3.389104 2.434186 0.000000 9 H 2.094883 5.374362 3.101247 0.000000 10 H 1.088506 4.976313 3.753443 3.077050 0.000000 11 H 1.087022 5.774123 3.941929 2.439824 1.850254 12 H 5.283004 1.849998 3.076377 5.374810 5.086392 13 H 4.060237 4.172623 2.514257 2.749030 4.591072 14 H 4.496204 3.741986 3.093053 3.892093 4.625278 15 H 2.635023 4.320016 3.355903 3.095146 2.441286 16 H 3.219571 5.410636 3.910892 2.560033 3.532645 11 12 13 14 15 11 H 0.000000 12 H 6.188682 0.000000 13 H 4.799240 3.617282 0.000000 14 H 5.463512 2.481571 1.763914 0.000000 15 H 3.719681 3.574577 3.069427 2.469440 0.000000 16 H 4.133830 4.549290 2.458576 2.464284 1.766658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3409906 2.0128157 1.7048489 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8479586121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758690. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610650707 A.U. after 10 cycles Convg = 0.8112D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.48D+01 3.74D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.99D+00 5.34D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.39D-02 2.51D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.16D-05 9.33D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.36D-08 2.07D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-11 4.72D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.93D-15 1.00D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.83 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 0.000621468 0.000681183 -0.000048117 2 6 0.000188689 -0.000656140 0.000424502 3 6 -0.000089879 -0.000339257 -0.000249680 4 6 -0.000005150 -0.000198827 0.000157423 5 6 -0.000428863 0.000376155 0.000080890 6 6 -0.000316911 0.000174990 -0.000348659 7 1 0.000067842 0.000089560 0.000069647 8 1 0.000102509 0.000027582 0.000357525 9 1 -0.000043568 0.000032508 0.000190144 10 1 -0.000018193 0.000023933 -0.000216557 11 1 -0.000010520 0.000081894 0.000023004 12 1 -0.000050096 -0.000020998 -0.000350420 13 1 -0.000031901 -0.000116431 0.000026786 14 1 -0.000038533 -0.000044678 -0.000117141 15 1 0.000001323 -0.000036953 -0.000044383 16 1 0.000051783 -0.000074521 0.000045035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681183 RMS 0.000239616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 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: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30246 NET REACTION COORDINATE UP TO THIS POINT = 19.66305 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.411114 -0.817087 0.342982 2 6 0 1.390068 -0.305675 -0.345956 3 6 0 0.749455 1.029772 -0.080499 4 6 0 -0.684576 0.906348 0.497352 5 6 0 -1.632859 0.152850 -0.395804 6 6 0 -2.248139 -0.985348 -0.071746 7 1 0 2.818307 -1.799661 0.118675 8 1 0 0.943776 -0.896370 -1.146573 9 1 0 -1.805981 0.586863 -1.383264 10 1 0 -2.101767 -1.455458 0.898973 11 1 0 -2.923252 -1.489535 -0.758477 12 1 0 2.883009 -0.271248 1.159008 13 1 0 0.704872 1.610120 -1.014497 14 1 0 1.363885 1.607156 0.621648 15 1 0 -0.633603 0.413761 1.476086 16 1 0 -1.071375 1.922269 0.667468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333683 0.000000 3 C 2.520185 1.504749 0.000000 4 C 3.546457 2.546432 1.550997 0.000000 5 C 4.223778 3.057911 2.558091 1.504901 0.000000 6 C 4.680699 3.711292 3.611973 2.519348 1.333821 7 H 1.087001 2.118429 3.510771 4.442530 4.887726 8 H 2.092400 1.090452 2.210045 2.933227 2.881591 9 H 4.768112 3.476688 2.902347 2.212767 1.092436 10 H 4.591594 3.881334 3.907070 2.783497 2.117304 11 H 5.488247 4.491818 4.505035 3.511272 2.119923 12 H 1.089278 2.120136 2.789460 3.814733 4.794827 13 H 3.262720 2.141661 1.100520 2.170611 2.823367 14 H 2.655428 2.143797 1.097228 2.168589 3.482914 15 H 3.474077 2.816499 2.171468 1.096887 2.137887 16 H 4.442645 3.471234 2.161349 1.100294 2.139312 6 7 8 9 10 6 C 0.000000 7 H 5.135001 0.000000 8 H 3.369197 2.435293 0.000000 9 H 2.094620 5.416213 3.133237 0.000000 10 H 1.088450 4.993442 3.711088 3.076877 0.000000 11 H 1.087006 5.816449 3.931460 2.439279 1.850173 12 H 5.324789 1.850007 3.076866 5.402420 5.130104 13 H 4.042958 4.168608 2.521312 2.736317 4.575626 14 H 4.499844 3.738279 3.093662 3.886995 4.633277 15 H 2.638185 4.319431 3.329101 3.095209 2.445924 16 H 3.222646 5.411429 3.911050 2.555085 3.538974 11 12 13 14 15 11 H 0.000000 12 H 6.234874 0.000000 13 H 4.778776 3.606654 0.000000 14 H 5.465692 2.474853 1.763882 0.000000 15 H 3.722674 3.596712 3.070146 2.478753 0.000000 16 H 4.135598 4.548658 2.466070 2.455991 1.766665 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4180614 1.9957406 1.6949093 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7364576839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610803431 A.U. after 11 cycles Convg = 0.3994D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463141. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.46D+01 3.75D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.96D+00 5.22D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.34D-02 2.50D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.13D-05 9.34D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.34D-08 2.09D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-11 4.59D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.81D-15 9.60D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.89 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 0.000524036 0.000650493 -0.000111384 2 6 0.000223051 -0.000619461 0.000431770 3 6 -0.000076432 -0.000304967 -0.000174802 4 6 -0.000029344 -0.000163657 0.000112547 5 6 -0.000344033 0.000293310 0.000052303 6 6 -0.000314884 0.000170602 -0.000293717 7 1 0.000063478 0.000082087 0.000055875 8 1 0.000126474 0.000060902 0.000369356 9 1 -0.000029766 0.000025251 0.000139042 10 1 -0.000025176 0.000021008 -0.000161799 11 1 -0.000009849 0.000069346 0.000017423 12 1 -0.000081737 -0.000054913 -0.000372171 13 1 -0.000023010 -0.000100215 0.000029410 14 1 -0.000036040 -0.000043417 -0.000096512 15 1 -0.000004855 -0.000028851 -0.000029509 16 1 0.000038086 -0.000057516 0.000032167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650493 RMS 0.000220059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 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: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30245 NET REACTION COORDINATE UP TO THIS POINT = 19.96550 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431932 -0.804508 0.340126 2 6 0 1.389983 -0.316953 -0.334864 3 6 0 0.746726 1.019898 -0.084058 4 6 0 -0.684792 0.901192 0.500710 5 6 0 -1.641875 0.160787 -0.393904 6 6 0 -2.257732 -0.980081 -0.080519 7 1 0 2.842352 -1.788382 0.127711 8 1 0 0.929276 -0.928352 -1.111501 9 1 0 -1.821068 0.607895 -1.374354 10 1 0 -2.105962 -1.463415 0.882794 11 1 0 -2.939026 -1.473282 -0.769097 12 1 0 2.918726 -0.236594 1.132031 13 1 0 0.696680 1.588375 -1.025182 14 1 0 1.363281 1.607482 0.607679 15 1 0 -0.632165 0.402103 1.476044 16 1 0 -1.064464 1.918318 0.679093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333784 0.000000 3 C 2.519585 1.504611 0.000000 4 C 3.556568 2.546911 1.550899 0.000000 5 C 4.250471 3.069835 2.557243 1.504840 0.000000 6 C 4.711765 3.716216 3.609252 2.520150 1.333818 7 H 1.087002 2.118597 3.510403 4.451257 4.917280 8 H 2.092973 1.090515 2.210122 2.924324 2.883052 9 H 4.798160 3.499534 2.903132 2.212016 1.092382 10 H 4.617481 3.875397 3.903777 2.785154 2.117396 11 H 5.524928 4.501775 4.502221 3.511710 2.119800 12 H 1.089316 2.120211 2.788410 3.831249 4.825503 13 H 3.255926 2.141841 1.100629 2.170031 2.811647 14 H 2.651659 2.143024 1.097222 2.169076 3.482393 15 H 3.483520 2.808116 2.171849 1.096876 2.138798 16 H 4.444487 3.471147 2.161011 1.100234 2.138607 6 7 8 9 10 6 C 0.000000 7 H 5.167937 0.000000 8 H 3.350018 2.436218 0.000000 9 H 2.094362 5.453974 3.161256 0.000000 10 H 1.088402 5.016131 3.670991 3.076721 0.000000 11 H 1.086990 5.859001 3.921473 2.438743 1.850091 12 H 5.368312 1.850011 3.077317 5.427778 5.178291 13 H 4.027146 4.163599 2.528925 2.724393 4.561644 14 H 4.503425 3.734959 3.094252 3.881715 4.641309 15 H 2.641173 4.323019 3.302059 3.095257 2.450343 16 H 3.225154 5.413581 3.909572 2.550746 3.544338 11 12 13 14 15 11 H 0.000000 12 H 6.281477 0.000000 13 H 4.760008 3.594658 0.000000 14 H 5.467766 2.468799 1.763791 0.000000 15 H 3.725498 3.624238 3.070701 2.487730 0.000000 16 H 4.136930 4.551329 2.472862 2.448605 1.766613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4992545 1.9782073 1.6843972 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6170128060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610936403 A.U. after 11 cycles Convg = 0.3750D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463141. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.43D+01 3.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.92D+00 5.14D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.28D-02 2.47D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.09D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.32D-08 2.10D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-11 4.39D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.70D-15 9.05D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.94 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 0.000420225 0.000619311 -0.000155935 2 6 0.000260450 -0.000581333 0.000428847 3 6 -0.000063881 -0.000268349 -0.000117878 4 6 -0.000043787 -0.000136621 0.000078280 5 6 -0.000270952 0.000222217 0.000028681 6 6 -0.000307549 0.000163131 -0.000243647 7 1 0.000058044 0.000074359 0.000045045 8 1 0.000150766 0.000094199 0.000373803 9 1 -0.000019337 0.000020338 0.000093580 10 1 -0.000028566 0.000016625 -0.000113445 11 1 -0.000010029 0.000058267 0.000011961 12 1 -0.000115192 -0.000089004 -0.000385412 13 1 -0.000015942 -0.000085865 0.000031318 14 1 -0.000033057 -0.000041360 -0.000079633 15 1 -0.000008106 -0.000022371 -0.000018297 16 1 0.000026913 -0.000043544 0.000022733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619311 RMS 0.000203917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 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: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30247 NET REACTION COORDINATE UP TO THIS POINT = 20.26796 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.453290 -0.791827 0.335872 2 6 0 1.390173 -0.327990 -0.322786 3 6 0 0.744124 1.010017 -0.086448 4 6 0 -0.685593 0.896262 0.503467 5 6 0 -1.650063 0.167623 -0.392806 6 6 0 -2.268422 -0.974365 -0.088561 7 1 0 2.866994 -1.776681 0.134668 8 1 0 0.915073 -0.959640 -1.074224 9 1 0 -1.832671 0.625485 -1.367601 10 1 0 -2.113919 -1.468563 0.868749 11 1 0 -2.954868 -1.457605 -0.779060 12 1 0 2.955149 -0.202337 1.102218 13 1 0 0.689748 1.566909 -1.034371 14 1 0 1.362145 1.607335 0.595560 15 1 0 -0.632695 0.391938 1.476085 16 1 0 -1.058619 1.914631 0.688339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333864 0.000000 3 C 2.519176 1.504493 0.000000 4 C 3.567958 2.547605 1.550816 0.000000 5 C 4.276567 3.081164 2.556485 1.504800 0.000000 6 C 4.744263 3.722631 3.607383 2.520931 1.333818 7 H 1.087001 2.118719 3.510151 4.461111 4.945943 8 H 2.093477 1.090578 2.210085 2.914724 2.883570 9 H 4.824942 3.519585 2.903290 2.211336 1.092341 10 H 4.647723 3.872896 3.901817 2.786744 2.117495 11 H 5.561880 4.512604 4.500157 3.512147 2.119687 12 H 1.089333 2.120277 2.787716 3.849730 4.855918 13 H 3.248274 2.141866 1.100747 2.169395 2.800772 14 H 2.648399 2.142342 1.097212 2.169640 3.481815 15 H 3.496382 2.801112 2.172364 1.096872 2.139652 16 H 4.447770 3.471067 2.160673 1.100182 2.137924 6 7 8 9 10 6 C 0.000000 7 H 5.202503 0.000000 8 H 3.332625 2.437000 0.000000 9 H 2.094122 5.487629 3.185717 0.000000 10 H 1.088367 5.044136 3.634411 3.076589 0.000000 11 H 1.086977 5.901761 3.912995 2.438231 1.850024 12 H 5.412917 1.849996 3.077713 5.450552 5.230037 13 H 4.012904 4.157722 2.536890 2.712917 4.549341 14 H 4.507129 3.732099 3.094740 3.876195 4.649602 15 H 2.643956 4.330142 3.275122 3.095326 2.454454 16 H 3.226994 5.416898 3.906856 2.547145 3.548549 11 12 13 14 15 11 H 0.000000 12 H 6.327970 0.000000 13 H 4.743005 3.581520 0.000000 14 H 5.469921 2.463590 1.763641 0.000000 15 H 3.728133 3.655894 3.071124 2.496378 0.000000 16 H 4.137752 4.556663 2.478998 2.441954 1.766508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5841922 1.9602578 1.6734154 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4893933864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611050564 A.U. after 11 cycles Convg = 0.3619D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463141. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.40D+01 4.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.87D+00 5.08D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.22D-02 2.52D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.04D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.29D-08 2.09D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-11 4.24D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.58D-15 8.30D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 62.00 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 0.000308155 0.000578404 -0.000181168 2 6 0.000296335 -0.000533510 0.000408682 3 6 -0.000050553 -0.000227744 -0.000075061 4 6 -0.000049572 -0.000115971 0.000052494 5 6 -0.000206905 0.000159262 0.000009681 6 6 -0.000292773 0.000153656 -0.000196694 7 1 0.000051172 0.000066349 0.000036161 8 1 0.000171684 0.000122700 0.000364436 9 1 -0.000010962 0.000016299 0.000057721 10 1 -0.000030123 0.000013041 -0.000074910 11 1 -0.000009751 0.000048841 0.000008001 12 1 -0.000146122 -0.000119296 -0.000381526 13 1 -0.000010351 -0.000072870 0.000032938 14 1 -0.000029302 -0.000038875 -0.000065504 15 1 -0.000009283 -0.000017097 -0.000011039 16 1 0.000018351 -0.000033189 0.000015789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578404 RMS 0.000187746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 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: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30250 NET REACTION COORDINATE UP TO THIS POINT = 20.57046 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.474930 -0.779112 0.330528 2 6 0 1.390927 -0.338631 -0.309988 3 6 0 0.741719 1.000170 -0.087780 4 6 0 -0.686810 0.891308 0.505710 5 6 0 -1.657410 0.173363 -0.392541 6 6 0 -2.280462 -0.968079 -0.095893 7 1 0 2.892178 -1.764555 0.139810 8 1 0 0.902114 -0.989761 -1.035634 9 1 0 -1.840704 0.639771 -1.363119 10 1 0 -2.125980 -1.470890 0.856900 11 1 0 -2.971171 -1.442166 -0.788467 12 1 0 2.991252 -0.168861 1.070548 13 1 0 0.683944 1.545844 -1.042145 14 1 0 1.360555 1.606815 0.585175 15 1 0 -0.634788 0.382702 1.476147 16 1 0 -1.053718 1.910912 0.695710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333921 0.000000 3 C 2.518898 1.504406 0.000000 4 C 3.580166 2.548549 1.550734 0.000000 5 C 4.301892 3.092138 2.555839 1.504780 0.000000 6 C 4.778211 3.731105 3.606613 2.521700 1.333824 7 H 1.087000 2.118804 3.509983 4.471761 4.973699 8 H 2.093924 1.090628 2.209973 2.904968 2.884024 9 H 4.848336 3.536919 2.902635 2.210715 1.092315 10 H 4.682307 3.874568 3.901572 2.788283 2.117600 11 H 5.599269 4.524891 4.499058 3.512591 2.119589 12 H 1.089323 2.120316 2.787248 3.869255 4.885469 13 H 3.239951 2.141757 1.100867 2.168695 2.790632 14 H 2.645624 2.141728 1.097198 2.170246 3.481210 15 H 3.511780 2.795375 2.172995 1.096874 2.140461 16 H 4.452072 3.471046 2.160302 1.100143 2.137243 6 7 8 9 10 6 C 0.000000 7 H 5.238906 0.000000 8 H 3.318490 2.437689 0.000000 9 H 2.093903 5.517224 3.207129 0.000000 10 H 1.088346 5.077634 3.603127 3.076484 0.000000 11 H 1.086966 5.945124 3.907442 2.437754 1.849974 12 H 5.458049 1.849955 3.078047 5.470322 5.284599 13 H 4.000363 4.151151 2.544981 2.701451 4.539022 14 H 4.511202 3.729659 3.095060 3.870282 4.658544 15 H 2.646538 4.340046 3.248810 3.095440 2.458236 16 H 3.228022 5.421087 3.903426 2.544390 3.551382 11 12 13 14 15 11 H 0.000000 12 H 6.373989 0.000000 13 H 4.727835 3.567542 0.000000 14 H 5.472388 2.459224 1.763431 0.000000 15 H 3.730590 3.690108 3.071440 2.504731 0.000000 16 H 4.137939 4.563742 2.484529 2.435859 1.766354 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6729748 1.9417859 1.6620203 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3523244031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611145350 A.U. after 10 cycles Convg = 0.7378D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463141. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.40D+01 4.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.81D+00 5.04D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.16D-02 2.58D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.99D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.26D-08 2.07D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-11 4.22D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.47D-15 7.55D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 62.06 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 0.000188289 0.000520429 -0.000186246 2 6 0.000324240 -0.000470183 0.000366537 3 6 -0.000035345 -0.000182121 -0.000043158 4 6 -0.000047656 -0.000100336 0.000033563 5 6 -0.000149956 0.000100551 -0.000004522 6 6 -0.000267581 0.000143702 -0.000152305 7 1 0.000042667 0.000057989 0.000028264 8 1 0.000184927 0.000141435 0.000339256 9 1 -0.000003907 0.000011896 0.000032045 10 1 -0.000030603 0.000011048 -0.000046431 11 1 -0.000008067 0.000041108 0.000006054 12 1 -0.000169235 -0.000140670 -0.000357330 13 1 -0.000005732 -0.000060108 0.000033982 14 1 -0.000024997 -0.000035740 -0.000053021 15 1 -0.000009005 -0.000012931 -0.000007401 16 1 0.000011961 -0.000026068 0.000010714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520429 RMS 0.000168800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 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: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30250 NET REACTION COORDINATE UP TO THIS POINT = 20.87296 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.496600 -0.766421 0.324463 2 6 0 1.392530 -0.348700 -0.296806 3 6 0 0.739615 0.990416 -0.088118 4 6 0 -0.688247 0.886007 0.507522 5 6 0 -1.663815 0.177944 -0.393182 6 6 0 -2.294252 -0.961007 -0.102555 7 1 0 2.917836 -1.751995 0.143441 8 1 0 0.891237 -1.018286 -0.996734 9 1 0 -1.844782 0.650727 -1.361097 10 1 0 -2.142873 -1.470200 0.847333 11 1 0 -2.988440 -1.426490 -0.797470 12 1 0 3.026108 -0.136493 1.038156 13 1 0 0.679201 1.525439 -1.048466 14 1 0 1.358606 1.605945 0.576552 15 1 0 -0.638037 0.373721 1.476127 16 1 0 -1.049659 1.906756 0.701730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333955 0.000000 3 C 2.518670 1.504354 0.000000 4 C 3.592670 2.549722 1.550638 0.000000 5 C 4.326187 3.102884 2.555318 1.504777 0.000000 6 C 4.813779 3.742327 3.607299 2.522480 1.333838 7 H 1.086998 2.118870 3.509855 4.482794 5.000415 8 H 2.094323 1.090660 2.209854 2.895495 2.885053 9 H 4.867958 3.551304 2.900857 2.210129 1.092306 10 H 4.721589 3.881480 3.903643 2.789823 2.117723 11 H 5.637383 4.539295 4.499223 3.513052 2.119502 12 H 1.089287 2.120314 2.786838 3.888896 4.913550 13 H 3.231175 2.141548 1.100985 2.167922 2.781163 14 H 2.643237 2.141155 1.097184 2.170872 3.480604 15 H 3.528767 2.790768 2.173728 1.096883 2.141230 16 H 4.456923 3.471087 2.159870 1.100120 2.136542 6 7 8 9 10 6 C 0.000000 7 H 5.277503 0.000000 8 H 3.309105 2.438326 0.000000 9 H 2.093714 5.542493 3.225548 0.000000 10 H 1.088338 5.117191 3.579194 3.076419 0.000000 11 H 1.086959 5.989605 3.906178 2.437306 1.849938 12 H 5.503388 1.849888 3.078313 5.486501 5.341680 13 H 3.989810 4.144116 2.553071 2.689488 4.531225 14 H 4.515950 3.727539 3.095199 3.863757 4.668655 15 H 2.648922 4.351891 3.223570 3.095611 2.461698 16 H 3.227995 5.425787 3.899709 2.542653 3.552484 11 12 13 14 15 11 H 0.000000 12 H 6.419378 0.000000 13 H 4.714708 3.553024 0.000000 14 H 5.475437 2.455551 1.763166 0.000000 15 H 3.732881 3.725331 3.071667 2.512805 0.000000 16 H 4.137270 4.571644 2.489487 2.430206 1.766160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7660831 1.9226414 1.6502596 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2048583343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611219990 A.U. after 10 cycles Convg = 0.7411D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463141. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.50D+01 4.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.74D+00 5.00D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.09D-02 2.63D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.93D-05 8.94D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.22D-08 2.02D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-11 4.31D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.53D-15 7.50D-09. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 62.12 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 0.000069317 0.000444966 -0.000171320 2 6 0.000336285 -0.000394205 0.000305768 3 6 -0.000019314 -0.000133745 -0.000020916 4 6 -0.000040247 -0.000086681 0.000019947 5 6 -0.000103096 0.000043732 -0.000013135 6 6 -0.000226941 0.000134993 -0.000111157 7 1 0.000032646 0.000049564 0.000021229 8 1 0.000188109 0.000148958 0.000301527 9 1 0.000001549 0.000005895 0.000016294 10 1 -0.000029219 0.000011606 -0.000028208 11 1 -0.000004658 0.000034695 0.000005797 12 1 -0.000181189 -0.000150607 -0.000318272 13 1 -0.000001777 -0.000046953 0.000033358 14 1 -0.000020782 -0.000031620 -0.000041449 15 1 -0.000007840 -0.000009638 -0.000006499 16 1 0.000007156 -0.000020960 0.000007038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444966 RMS 0.000146982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 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: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30244 NET REACTION COORDINATE UP TO THIS POINT = 21.17540 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.518006 -0.753862 0.318094 2 6 0 1.395148 -0.358030 -0.283552 3 6 0 0.737931 0.980871 -0.087513 4 6 0 -0.689735 0.880122 0.508896 5 6 0 -1.669096 0.181220 -0.394856 6 6 0 -2.310095 -0.952943 -0.108524 7 1 0 2.943711 -1.739103 0.145944 8 1 0 0.882911 -1.044898 -0.958387 9 1 0 -1.844375 0.658053 -1.361844 10 1 0 -2.165290 -1.466108 0.840259 11 1 0 -3.007013 -1.410251 -0.806119 12 1 0 3.059050 -0.105492 1.006072 13 1 0 0.675583 1.506072 -1.053271 14 1 0 1.356384 1.604736 0.569827 15 1 0 -0.642121 0.364506 1.475876 16 1 0 -1.046425 1.901842 0.706683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333968 0.000000 3 C 2.518428 1.504334 0.000000 4 C 3.604984 2.551026 1.550511 0.000000 5 C 4.349080 3.113321 2.554933 1.504786 0.000000 6 C 4.851000 3.756778 3.609784 2.523272 1.333863 7 H 1.086996 2.118933 3.509733 4.493774 5.025743 8 H 2.094670 1.090677 2.209792 2.886492 2.886810 9 H 4.883244 3.562253 2.897661 2.209565 1.092318 10 H 4.765838 3.894548 3.908601 2.791391 2.117878 11 H 5.676314 4.556234 4.500941 3.513524 2.119420 12 H 1.089232 2.120254 2.786343 3.907942 4.939653 13 H 3.222183 2.141289 1.101096 2.167088 2.772411 14 H 2.641158 2.140610 1.097173 2.171493 3.480020 15 H 3.546492 2.787133 2.174542 1.096894 2.141941 16 H 4.461943 3.471148 2.159366 1.100118 2.135801 6 7 8 9 10 6 C 0.000000 7 H 5.318390 0.000000 8 H 3.305451 2.438927 0.000000 9 H 2.093565 5.562873 3.240511 0.000000 10 H 1.088346 5.163186 3.564277 3.076412 0.000000 11 H 1.086952 6.035370 3.910010 2.436892 1.849913 12 H 5.548713 1.849813 3.078501 5.498510 5.401157 13 H 3.981655 4.136869 2.561139 2.676666 4.526574 14 H 4.521610 3.725660 3.095186 3.856478 4.680321 15 H 2.651063 4.364869 3.199653 3.095842 2.464793 16 H 3.226642 5.430663 3.895905 2.542153 3.551449 11 12 13 14 15 11 H 0.000000 12 H 6.464021 0.000000 13 H 4.703992 3.538213 0.000000 14 H 5.479289 2.452399 1.762859 0.000000 15 H 3.734967 3.760356 3.071823 2.520539 0.000000 16 H 4.135509 4.579733 2.493870 2.424974 1.765933 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8638048 1.9028082 1.6382314 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0477204874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611274687 A.U. after 10 cycles Convg = 0.7417D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463141. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.60D+01 4.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.88D+00 4.98D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.02D-02 2.68D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.86D-05 8.67D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-08 1.96D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.40D-15 7.37D-09. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 62.17 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 -0.000035290 0.000358947 -0.000140696 2 6 0.000327037 -0.000315605 0.000237198 3 6 -0.000005536 -0.000087871 -0.000008504 4 6 -0.000030558 -0.000070163 0.000009819 5 6 -0.000073344 -0.000011327 -0.000015502 6 6 -0.000164991 0.000129235 -0.000074455 7 1 0.000021780 0.000041510 0.000015634 8 1 0.000181687 0.000147876 0.000256716 9 1 0.000004495 -0.000003238 0.000011782 10 1 -0.000024710 0.000016440 -0.000022049 11 1 0.000000027 0.000028702 0.000006360 12 1 -0.000182214 -0.000151010 -0.000272902 13 1 0.000001463 -0.000034043 0.000030358 14 1 -0.000017170 -0.000026620 -0.000031020 15 1 -0.000006215 -0.000006530 -0.000006986 16 1 0.000003539 -0.000016301 0.000004246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358947 RMS 0.000124355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 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: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30236 NET REACTION COORDINATE UP TO THIS POINT = 21.47776 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001485 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -234.543093 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.06818 -21.47776 2 -0.06813 -21.17540 3 -0.06805 -20.87296 4 -0.06796 -20.57046 5 -0.06784 -20.26796 6 -0.06771 -19.96550 7 -0.06756 -19.66305 8 -0.06738 -19.36059 9 -0.06718 -19.05809 10 -0.06695 -18.75554 11 -0.06669 -18.45296 12 -0.06640 -18.15037 13 -0.06608 -17.84778 14 -0.06572 -17.54518 15 -0.06533 -17.24255 16 -0.06491 -16.93991 17 -0.06447 -16.63726 18 -0.06400 -16.33460 19 -0.06353 -16.03194 20 -0.06305 -15.72928 21 -0.06257 -15.42662 22 -0.06210 -15.12395 23 -0.06165 -14.82129 24 -0.06123 -14.51864 25 -0.06086 -14.21600 26 -0.06053 -13.91339 27 -0.06025 -13.61087 28 -0.06003 -13.30866 29 -0.05985 -13.00734 30 -0.05971 -12.70707 31 -0.05957 -12.40588 32 -0.05942 -12.10363 33 -0.05925 -11.80105 34 -0.05906 -11.49839 35 -0.05884 -11.19571 36 -0.05860 -10.89303 37 -0.05834 -10.59035 38 -0.05805 -10.28767 39 -0.05774 -9.98499 40 -0.05740 -9.68231 41 -0.05704 -9.37963 42 -0.05665 -9.07695 43 -0.05624 -8.77427 44 -0.05580 -8.47158 45 -0.05534 -8.16890 46 -0.05486 -7.86623 47 -0.05435 -7.56359 48 -0.05380 -7.26098 49 -0.05322 -6.95839 50 -0.05259 -6.65580 51 -0.05188 -6.35319 52 -0.05108 -6.05056 53 -0.05016 -5.74791 54 -0.04911 -5.44525 55 -0.04790 -5.14259 56 -0.04651 -4.83995 57 -0.04492 -4.53734 58 -0.04310 -4.23482 59 -0.04101 -3.93251 60 -0.03858 -3.63053 61 -0.03570 -3.32860 62 -0.03228 -3.02636 63 -0.02834 -2.72386 64 -0.02403 -2.42125 65 -0.01956 -2.11860 66 -0.01515 -1.81594 67 -0.01100 -1.51328 68 -0.00730 -1.21062 69 -0.00423 -0.90797 70 -0.00192 -0.60533 71 -0.00049 -0.30272 72 0.00000 0.00000 73 -0.00049 0.30270 74 -0.00192 0.60532 75 -0.00423 0.90796 76 -0.00730 1.21061 77 -0.01100 1.51327 78 -0.01515 1.81593 79 -0.01956 2.11859 80 -0.02403 2.42124 81 -0.02834 2.72385 82 -0.03228 3.02634 83 -0.03570 3.32858 84 -0.03858 3.63052 85 -0.04101 3.93250 86 -0.04310 4.23481 87 -0.04492 4.53733 88 -0.04651 4.83994 89 -0.04790 5.14258 90 -0.04911 5.44524 91 -0.05017 5.74790 92 -0.05108 6.05055 93 -0.05188 6.35318 94 -0.05259 6.65579 95 -0.05322 6.95838 96 -0.05380 7.26097 97 -0.05435 7.56358 98 -0.05486 7.86622 99 -0.05534 8.16889 100 -0.05580 8.47157 101 -0.05624 8.77425 102 -0.05665 9.07694 103 -0.05704 9.37962 104 -0.05740 9.68230 105 -0.05774 9.98498 106 -0.05805 10.28766 107 -0.05834 10.59034 108 -0.05860 10.89302 109 -0.05884 11.19570 110 -0.05906 11.49838 111 -0.05925 11.80104 112 -0.05942 12.10362 113 -0.05957 12.40588 114 -0.05971 12.70707 115 -0.05985 13.00734 116 -0.06003 13.30864 117 -0.06025 13.61085 118 -0.06052 13.91336 119 -0.06085 14.21597 120 -0.06123 14.51862 121 -0.06165 14.82127 122 -0.06210 15.12393 123 -0.06256 15.42660 124 -0.06304 15.72926 125 -0.06352 16.03192 126 -0.06400 16.33458 127 -0.06446 16.63724 128 -0.06491 16.93989 129 -0.06533 17.24253 130 -0.06572 17.54515 131 -0.06608 17.84776 132 -0.06640 18.15035 133 -0.06669 18.45294 134 -0.06695 18.75551 135 -0.06718 19.05806 136 -0.06738 19.36057 137 -0.06756 19.66303 138 -0.06771 19.96548 139 -0.06784 20.26794 140 -0.06796 20.57044 141 -0.06805 20.87293 142 -0.06813 21.17538 143 -0.06818 21.47774 -------------------------------------------------------------------------- Total number of points: 142 Total number of gradient calculations: 143 Total number of Hessian calculations: 143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.518006 -0.753862 0.318094 2 6 0 1.395148 -0.358030 -0.283552 3 6 0 0.737931 0.980871 -0.087513 4 6 0 -0.689735 0.880122 0.508896 5 6 0 -1.669096 0.181220 -0.394856 6 6 0 -2.310095 -0.952943 -0.108524 7 1 0 2.943711 -1.739103 0.145944 8 1 0 0.882911 -1.044898 -0.958387 9 1 0 -1.844375 0.658053 -1.361844 10 1 0 -2.165290 -1.466108 0.840259 11 1 0 -3.007013 -1.410251 -0.806119 12 1 0 3.059050 -0.105492 1.006072 13 1 0 0.675583 1.506072 -1.053271 14 1 0 1.356384 1.604736 0.569827 15 1 0 -0.642121 0.364506 1.475876 16 1 0 -1.046425 1.901842 0.706683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333968 0.000000 3 C 2.518428 1.504334 0.000000 4 C 3.604984 2.551026 1.550511 0.000000 5 C 4.349080 3.113321 2.554933 1.504786 0.000000 6 C 4.851000 3.756778 3.609784 2.523272 1.333863 7 H 1.086996 2.118933 3.509733 4.493774 5.025743 8 H 2.094670 1.090677 2.209792 2.886492 2.886810 9 H 4.883244 3.562253 2.897661 2.209565 1.092318 10 H 4.765838 3.894548 3.908601 2.791391 2.117878 11 H 5.676314 4.556234 4.500941 3.513524 2.119420 12 H 1.089232 2.120254 2.786343 3.907942 4.939653 13 H 3.222183 2.141289 1.101096 2.167088 2.772411 14 H 2.641158 2.140610 1.097173 2.171493 3.480020 15 H 3.546492 2.787133 2.174542 1.096894 2.141941 16 H 4.461943 3.471148 2.159366 1.100118 2.135801 6 7 8 9 10 6 C 0.000000 7 H 5.318390 0.000000 8 H 3.305451 2.438927 0.000000 9 H 2.093565 5.562873 3.240511 0.000000 10 H 1.088346 5.163186 3.564277 3.076412 0.000000 11 H 1.086952 6.035370 3.910010 2.436892 1.849913 12 H 5.548713 1.849813 3.078501 5.498510 5.401157 13 H 3.981655 4.136869 2.561139 2.676666 4.526574 14 H 4.521610 3.725660 3.095186 3.856478 4.680321 15 H 2.651063 4.364869 3.199653 3.095842 2.464793 16 H 3.226642 5.430663 3.895905 2.542153 3.551449 11 12 13 14 15 11 H 0.000000 12 H 6.464021 0.000000 13 H 4.703992 3.538213 0.000000 14 H 5.479289 2.452399 1.762859 0.000000 15 H 3.734967 3.760356 3.071823 2.520539 0.000000 16 H 4.135509 4.579733 2.493870 2.424974 1.765933 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8638048 1.9028082 1.6382314 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18765 -10.18746 -10.18728 -10.18302 -10.17648 Alpha occ. eigenvalues -- -10.17351 -0.80865 -0.76436 -0.70949 -0.63001 Alpha occ. eigenvalues -- -0.55975 -0.54153 -0.47068 -0.45613 -0.42791 Alpha occ. eigenvalues -- -0.42712 -0.39076 -0.36687 -0.36030 -0.33513 Alpha occ. eigenvalues -- -0.32775 -0.25759 -0.24537 Alpha virt. eigenvalues -- 0.01954 0.02821 0.11442 0.12505 0.12996 Alpha virt. eigenvalues -- 0.13476 0.15102 0.17576 0.18012 0.18754 Alpha virt. eigenvalues -- 0.19313 0.20100 0.23780 0.29321 0.31142 Alpha virt. eigenvalues -- 0.37207 0.37650 0.49373 0.49451 0.52687 Alpha virt. eigenvalues -- 0.53685 0.55644 0.57915 0.61668 0.62932 Alpha virt. eigenvalues -- 0.64145 0.66101 0.67578 0.68774 0.70093 Alpha virt. eigenvalues -- 0.72556 0.76119 0.83267 0.84628 0.85747 Alpha virt. eigenvalues -- 0.86455 0.88812 0.89794 0.92118 0.92633 Alpha virt. eigenvalues -- 0.93469 0.96665 0.97902 0.99689 1.07806 Alpha virt. eigenvalues -- 1.13850 1.15326 1.23291 1.28092 1.38756 Alpha virt. eigenvalues -- 1.42036 1.47762 1.51692 1.56897 1.62615 Alpha virt. eigenvalues -- 1.68475 1.71247 1.80466 1.84569 1.87380 Alpha virt. eigenvalues -- 1.89524 1.94353 1.98535 1.99080 2.05018 Alpha virt. eigenvalues -- 2.09130 2.17980 2.19179 2.23439 2.24663 Alpha virt. eigenvalues -- 2.33985 2.35638 2.43076 2.48604 2.49821 Alpha virt. eigenvalues -- 2.57414 2.62254 2.77908 2.79164 2.87386 Alpha virt. eigenvalues -- 2.89176 4.10779 4.13303 4.18426 4.33950 Alpha virt. eigenvalues -- 4.42155 4.50204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008401 0.685947 -0.035113 -0.001433 0.000128 0.000147 2 C 0.685947 4.770969 0.395719 -0.047377 -0.003798 0.000776 3 C -0.035113 0.395719 5.067112 0.344618 -0.047449 -0.001909 4 C -0.001433 -0.047377 0.344618 5.051667 0.402695 -0.034931 5 C 0.000128 -0.003798 -0.047449 0.402695 4.768098 0.684568 6 C 0.000147 0.000776 -0.001909 -0.034931 0.684568 5.006521 7 H 0.366484 -0.026049 0.005048 -0.000115 0.000002 0.000003 8 H -0.045663 0.367023 -0.057252 -0.003422 0.008039 0.002147 9 H -0.000005 -0.000455 -0.001084 -0.058158 0.366414 -0.047409 10 H -0.000010 0.000043 0.000234 -0.012381 -0.034718 0.369252 11 H 0.000001 -0.000030 -0.000122 0.005037 -0.025018 0.364691 12 H 0.367726 -0.035006 -0.012219 0.000129 0.000012 -0.000002 13 H 0.000837 -0.035850 0.364779 -0.045119 -0.005325 0.000198 14 H -0.006283 -0.039469 0.363292 -0.029118 0.004399 -0.000086 15 H 0.001739 -0.002316 -0.036291 0.365950 -0.039351 -0.006461 16 H -0.000025 0.005483 -0.037776 0.359268 -0.034100 0.001180 7 8 9 10 11 12 1 C 0.366484 -0.045663 -0.000005 -0.000010 0.000001 0.367726 2 C -0.026049 0.367023 -0.000455 0.000043 -0.000030 -0.035006 3 C 0.005048 -0.057252 -0.001084 0.000234 -0.000122 -0.012219 4 C -0.000115 -0.003422 -0.058158 -0.012381 0.005037 0.000129 5 C 0.000002 0.008039 0.366414 -0.034718 -0.025018 0.000012 6 C 0.000003 0.002147 -0.047409 0.369252 0.364691 -0.000002 7 H 0.569525 -0.007829 0.000000 0.000000 0.000000 -0.044154 8 H -0.007829 0.593575 0.000143 0.000050 0.000036 0.005901 9 H 0.000000 0.000143 0.612596 0.006122 -0.008263 0.000000 10 H 0.000000 0.000050 0.006122 0.570433 -0.043584 0.000000 11 H 0.000000 0.000036 -0.008263 -0.043584 0.569333 0.000000 12 H -0.044154 0.005901 0.000000 0.000000 0.000000 0.577941 13 H -0.000217 -0.001517 0.004162 0.000021 0.000005 0.000172 14 H 0.000047 0.005382 -0.000080 -0.000009 0.000003 0.007163 15 H -0.000051 0.000015 0.005399 0.006896 0.000062 0.000063 16 H 0.000003 0.000037 -0.002221 0.000148 -0.000210 -0.000017 13 14 15 16 1 C 0.000837 -0.006283 0.001739 -0.000025 2 C -0.035850 -0.039469 -0.002316 0.005483 3 C 0.364779 0.363292 -0.036291 -0.037776 4 C -0.045119 -0.029118 0.365950 0.359268 5 C -0.005325 0.004399 -0.039351 -0.034100 6 C 0.000198 -0.000086 -0.006461 0.001180 7 H -0.000217 0.000047 -0.000051 0.000003 8 H -0.001517 0.005382 0.000015 0.000037 9 H 0.004162 -0.000080 0.005399 -0.002221 10 H 0.000021 -0.000009 0.006896 0.000148 11 H 0.000005 0.000003 0.000062 -0.000210 12 H 0.000172 0.007163 0.000063 -0.000017 13 H 0.607216 -0.034777 0.005790 -0.002515 14 H -0.034777 0.596408 -0.002621 -0.003453 15 H 0.005790 -0.002621 0.589835 -0.033779 16 H -0.002515 -0.003453 -0.033779 0.605096 Mulliken atomic charges: 1 1 C -0.342880 2 C -0.035611 3 C -0.311585 4 C -0.297308 5 C -0.044595 6 C -0.338685 7 H 0.137301 8 H 0.133334 9 H 0.122839 10 H 0.137501 11 H 0.138058 12 H 0.132291 13 H 0.142140 14 H 0.139201 15 H 0.145119 16 H 0.142880 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073288 2 C 0.097723 3 C -0.030244 4 C -0.009309 5 C 0.078244 6 C -0.063126 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.087924 2 C 0.030682 3 C 0.129425 4 C 0.112413 5 C 0.059735 6 C -0.098724 7 H 0.016024 8 H 0.007676 9 H -0.012110 10 H 0.019627 11 H 0.018834 12 H 0.013047 13 H -0.049955 14 H -0.055089 15 H -0.037211 16 H -0.066451 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058853 2 C 0.038358 3 C 0.024381 4 C 0.008751 5 C 0.047625 6 C -0.060263 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 780.5493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1374 Y= 0.3616 Z= -0.0520 Tot= 0.3903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5230 YY= -36.8712 ZZ= -37.7009 XY= 0.4246 XZ= 1.6566 YZ= 0.1171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4913 YY= 1.1605 ZZ= 0.3308 XY= 0.4246 XZ= 1.6566 YZ= 0.1171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7913 YYY= -0.1886 ZZZ= -1.2355 XYY= -0.0462 XXY= -4.8123 XXZ= 0.9255 XZZ= -2.5513 YZZ= 0.7375 YYZ= -0.5645 XYZ= 1.5365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -773.5062 YYYY= -216.9436 ZZZZ= -98.8703 XXXY= 9.2592 XXXZ= 1.1151 YYYX= -0.1737 YYYZ= -4.5877 ZZZX= -21.5995 ZZZY= -7.0007 XXYY= -150.9345 XXZZ= -140.4645 YYZZ= -52.3330 XXYZ= 0.9919 YYXZ= -8.7673 ZZXY= 4.2976 N-N= 2.160477204874D+02 E-N=-9.741013094449D+02 KE= 2.322189374254D+02 Exact polarizability: 72.994 3.297 63.811 10.738 -1.311 49.719 Approx polarizability: 93.306 5.911 93.540 16.512 -6.023 72.551 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035290 0.000358947 -0.000140696 2 6 0.000327037 -0.000315605 0.000237198 3 6 -0.000005536 -0.000087871 -0.000008504 4 6 -0.000030558 -0.000070163 0.000009819 5 6 -0.000073344 -0.000011327 -0.000015502 6 6 -0.000164991 0.000129235 -0.000074455 7 1 0.000021780 0.000041510 0.000015634 8 1 0.000181687 0.000147876 0.000256716 9 1 0.000004495 -0.000003238 0.000011782 10 1 -0.000024710 0.000016440 -0.000022049 11 1 0.000000027 0.000028702 0.000006360 12 1 -0.000182214 -0.000151010 -0.000272902 13 1 0.000001463 -0.000034043 0.000030358 14 1 -0.000017170 -0.000026620 -0.000031020 15 1 -0.000006215 -0.000006530 -0.000006986 16 1 0.000003539 -0.000016301 0.000004246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358947 RMS 0.000124355 This type of calculation cannot be archived. SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 14 hours 19 minutes 59.1 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 6 22:28:48 2012.