Entering Link 1 = C:\G09W\l1.exe PID= 1028. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 04-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Chair TS\CHAIR_TS_ IRC_2.chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=4,18=10,22=1,42=50,44=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=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Chair_TS_derivative ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97823 -1.20535 -0.25687 H 1.3034 -2.12452 0.19834 H 0.82373 -1.27752 -1.31746 C 1.41212 0.00128 0.27766 C 0.97537 1.20713 -0.25668 H 1.80404 0.00173 1.27959 H 1.2989 2.12704 0.19865 H 0.82145 1.27887 -1.31752 C -0.9777 1.20529 0.25669 H -1.30275 2.12465 -0.19867 H -0.82392 1.27729 1.31754 C -1.41226 -0.00135 -0.27772 C -0.97585 -1.20708 0.25689 H -1.80403 -0.00169 -1.2797 H -1.29872 -2.12712 -0.1982 H -0.82164 -1.27863 1.31763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978232 -1.205346 -0.256871 2 1 0 1.303404 -2.124518 0.198340 3 1 0 0.823725 -1.277524 -1.317462 4 6 0 1.412122 0.001276 0.277658 5 6 0 0.975369 1.207127 -0.256685 6 1 0 1.804040 0.001725 1.279590 7 1 0 1.298903 2.127037 0.198647 8 1 0 0.821453 1.278868 -1.317522 9 6 0 -0.977697 1.205289 0.256688 10 1 0 -1.302745 2.124653 -0.198674 11 1 0 -0.823920 1.277288 1.317542 12 6 0 -1.412257 -0.001351 -0.277716 13 6 0 -0.975849 -1.207076 0.256894 14 1 0 -1.804028 -0.001690 -1.279696 15 1 0 -1.298716 -2.127116 -0.198202 16 1 0 -0.821637 -1.278634 1.317634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076025 0.000000 3 H 1.074213 1.801428 0.000000 4 C 1.389215 2.130049 2.127428 0.000000 5 C 2.412475 3.378536 2.705871 1.389371 0.000000 6 H 2.121248 2.437344 3.056497 1.075856 2.121280 7 H 3.378625 4.251557 3.757049 2.130240 1.076214 8 H 2.705712 3.756747 2.556393 2.127377 1.074343 9 C 3.146515 4.036636 3.447815 2.676065 2.019411 10 H 4.036724 5.000508 4.165138 3.479386 2.456629 11 H 3.448188 4.165381 4.023064 2.776590 2.391768 12 C 2.676654 3.479839 2.776564 2.878466 2.676120 13 C 2.020492 2.457665 2.392076 2.676369 3.146329 14 H 3.199364 4.043157 2.921347 3.573372 3.198881 15 H 2.457152 2.632163 2.545448 3.479244 4.036342 16 H 2.392481 2.546397 3.106597 2.776581 3.447712 6 7 8 9 10 6 H 0.000000 7 H 2.437325 0.000000 8 H 3.056397 1.801698 0.000000 9 C 3.198899 2.456806 2.391754 0.000000 10 H 4.042796 2.631814 2.545465 1.076216 0.000000 11 H 2.921417 2.545659 3.106576 1.074357 1.801724 12 C 3.573483 3.479561 2.776620 1.389391 2.130289 13 C 3.199201 4.036607 3.448042 2.412365 3.378583 14 H 4.423586 4.042915 2.921371 2.121343 2.437464 15 H 4.042639 5.000293 4.165179 3.378594 4.251771 16 H 2.921464 4.165024 4.023010 2.705519 3.756730 11 12 13 14 15 11 H 0.000000 12 C 2.127418 0.000000 13 C 2.705572 1.389257 0.000000 14 H 3.056475 1.075848 2.121308 0.000000 15 H 3.756711 2.130280 1.076025 2.437704 0.000000 16 H 2.555923 2.127305 1.074277 3.056436 1.801467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903722 4.0351411 2.4721394 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7688664055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.619322382 A.U. after 11 cycles Convg = 0.8484D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.08D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.29D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15035 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03221 -0.95525 -0.87198 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65468 -0.63076 -0.60684 Alpha occ. eigenvalues -- -0.57219 -0.52883 -0.50792 -0.50757 -0.50292 Alpha occ. eigenvalues -- -0.47901 -0.33724 -0.28097 Alpha virt. eigenvalues -- 0.14406 0.20693 0.28000 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32781 0.33096 0.34115 0.37752 0.38023 Alpha virt. eigenvalues -- 0.38452 0.38820 0.41865 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57353 0.88002 0.88850 0.89372 Alpha virt. eigenvalues -- 0.93604 0.97942 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12133 1.14701 1.20025 Alpha virt. eigenvalues -- 1.26125 1.28947 1.29571 1.31540 1.33169 Alpha virt. eigenvalues -- 1.34285 1.38373 1.40630 1.41943 1.43374 Alpha virt. eigenvalues -- 1.45965 1.48850 1.61259 1.62734 1.67695 Alpha virt. eigenvalues -- 1.77725 1.95871 2.00083 2.28227 2.30841 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373198 0.387642 0.397103 0.438719 -0.112822 -0.042372 2 H 0.387642 0.471752 -0.024090 -0.044501 0.003385 -0.002380 3 H 0.397103 -0.024090 0.474346 -0.049700 0.000554 0.002273 4 C 0.438719 -0.044501 -0.049700 5.303954 0.438113 0.407697 5 C -0.112822 0.003385 0.000554 0.438113 5.373533 -0.042387 6 H -0.042372 -0.002380 0.002273 0.407697 -0.042387 0.468714 7 H 0.003385 -0.000062 -0.000042 -0.044482 0.387629 -0.002380 8 H 0.000555 -0.000042 0.001853 -0.049721 0.397074 0.002274 9 C -0.018425 0.000186 0.000461 -0.055942 0.093630 0.000219 10 H 0.000187 0.000000 -0.000011 0.001087 -0.010588 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006396 -0.021067 0.000398 12 C -0.055834 0.001083 -0.006399 -0.052767 -0.055958 0.000011 13 C 0.092936 -0.010499 -0.021013 -0.055861 -0.018438 0.000216 14 H 0.000216 -0.000016 0.000398 0.000010 0.000218 0.000004 15 H -0.010528 -0.000293 -0.000564 0.001084 0.000187 -0.000016 16 H -0.020991 -0.000561 0.000958 -0.006402 0.000460 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000555 -0.018425 0.000187 0.000461 -0.055834 2 H -0.000062 -0.000042 0.000186 0.000000 -0.000011 0.001083 3 H -0.000042 0.001853 0.000461 -0.000011 -0.000005 -0.006399 4 C -0.044482 -0.049721 -0.055942 0.001087 -0.006396 -0.052767 5 C 0.387629 0.397074 0.093630 -0.010588 -0.021067 -0.055958 6 H -0.002380 0.002274 0.000219 -0.000016 0.000398 0.000011 7 H 0.471817 -0.024065 -0.010575 -0.000294 -0.000564 0.001087 8 H -0.024065 0.474447 -0.021062 -0.000565 0.000962 -0.006394 9 C -0.010575 -0.021062 5.373453 0.387625 0.397066 0.438137 10 H -0.000294 -0.000565 0.387625 0.471808 -0.024061 -0.044474 11 H -0.000564 0.000962 0.397066 -0.024061 0.474449 -0.049715 12 C 0.001087 -0.006394 0.438137 -0.044474 -0.049715 5.303989 13 C 0.000187 0.000461 -0.112874 0.003386 0.000557 0.438734 14 H -0.000016 0.000398 -0.042381 -0.002379 0.002274 0.407693 15 H 0.000000 -0.000011 0.003385 -0.000062 -0.000042 -0.044465 16 H -0.000011 -0.000005 0.000551 -0.000042 0.001856 -0.049732 13 14 15 16 1 C 0.092936 0.000216 -0.010528 -0.020991 2 H -0.010499 -0.000016 -0.000293 -0.000561 3 H -0.021013 0.000398 -0.000564 0.000958 4 C -0.055861 0.000010 0.001084 -0.006402 5 C -0.018438 0.000218 0.000187 0.000460 6 H 0.000216 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112874 -0.042381 0.003385 0.000551 10 H 0.003386 -0.002379 -0.000062 -0.000042 11 H 0.000557 0.002274 -0.000042 0.001856 12 C 0.438734 0.407693 -0.044465 -0.049732 13 C 5.373230 -0.042366 0.387630 0.397097 14 H -0.042366 0.468725 -0.002377 0.002274 15 H 0.387630 -0.002377 0.471735 -0.024088 16 H 0.397097 0.002274 -0.024088 0.474404 Mulliken atomic charges: 1 1 C -0.433430 2 H 0.218408 3 H 0.223876 4 C -0.224892 5 C -0.433524 6 H 0.207346 7 H 0.218386 8 H 0.223840 9 C -0.433455 10 H 0.218399 11 H 0.223839 12 C -0.224997 13 C -0.433382 14 H 0.207325 15 H 0.218426 16 H 0.223834 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008854 4 C -0.017545 5 C 0.008702 9 C 0.008783 12 C -0.017672 13 C 0.008879 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084184 2 H 0.018140 3 H -0.009694 4 C -0.212612 5 C 0.084254 6 H 0.027449 7 H 0.017975 8 H -0.009796 9 C 0.084583 10 H 0.017952 11 H -0.009804 12 C -0.212838 13 C 0.084340 14 H 0.027469 15 H 0.018142 16 H -0.009744 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092630 2 H 0.000000 3 H 0.000000 4 C -0.185163 5 C 0.092433 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092731 10 H 0.000000 11 H 0.000000 12 C -0.185370 13 C 0.092738 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -0.0006 Z= 0.0001 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6429 ZZ= -36.8772 XY= -0.0090 XZ= 2.0252 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4100 YY= 3.3221 ZZ= 2.0879 XY= -0.0090 XZ= 2.0252 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0079 YYY= -0.0104 ZZZ= 0.0001 XYY= 0.0021 XXY= 0.0017 XXZ= 0.0019 XZZ= -0.0006 YZZ= -0.0010 YYZ= -0.0018 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5101 YYYY= -308.2542 ZZZZ= -86.5037 XXXY= -0.0627 XXXZ= 13.2318 YYYX= -0.0194 YYYZ= 0.0140 ZZZX= 2.6537 ZZZY= 0.0040 XXYY= -111.4546 XXZZ= -73.4456 YYZZ= -68.8324 XXYZ= 0.0036 YYXZ= 4.0246 ZZXY= -0.0016 N-N= 2.317688664055D+02 E-N=-1.001877986544D+03 KE= 2.312259439458D+02 Exact polarizability: 64.159 -0.009 70.940 5.812 0.006 49.766 Approx polarizability: 63.869 -0.008 69.184 7.406 0.008 45.881 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158715 0.000064078 0.000059334 2 1 -0.000052138 0.000010204 0.000009914 3 1 0.000003630 0.000026631 -0.000013923 4 6 0.000088348 -0.000100865 -0.000040977 5 6 -0.000049943 0.000156861 -0.000007598 6 1 -0.000000506 -0.000014517 -0.000007068 7 1 -0.000068835 -0.000124540 -0.000069733 8 1 0.000026196 0.000003919 0.000066189 9 6 0.000045702 0.000167951 -0.000001612 10 1 0.000055579 -0.000127918 0.000078075 11 1 -0.000030401 0.000002618 -0.000076687 12 6 -0.000029294 -0.000141839 0.000036225 13 6 -0.000181368 0.000048663 0.000008155 14 1 0.000001115 -0.000006728 0.000001206 15 1 0.000007879 0.000029212 -0.000008517 16 1 0.000025321 0.000006268 -0.000032983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181368 RMS 0.000070268 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 0.3145 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 1.001019 -1.201831 -0.260092 2 1 0 1.303350 -2.125629 0.200512 3 1 0 0.813187 -1.275144 -1.314644 4 6 0 1.412133 -0.005661 0.277661 5 6 0 0.952588 1.210603 -0.253459 6 1 0 1.804072 -0.001148 1.279583 7 1 0 1.298999 2.125926 0.196471 8 1 0 0.831962 1.281270 -1.320309 9 6 0 -0.954915 1.208812 0.253469 10 1 0 -1.302832 2.123549 -0.196493 11 1 0 -0.834425 1.279677 1.320335 12 6 0 -1.412246 -0.008285 -0.277715 13 6 0 -0.998628 -1.203596 0.260117 14 1 0 -1.804025 -0.004563 -1.279693 15 1 0 -1.298612 -2.128219 -0.200371 16 1 0 -0.811107 -1.276219 1.314835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075623 0.000000 3 H 1.073655 1.805348 0.000000 4 C 1.374414 2.124158 2.122677 0.000000 5 C 2.412929 3.385199 2.706379 1.404482 0.000000 6 H 2.111192 2.434859 3.055312 1.075864 2.131568 7 H 3.372122 4.251559 3.753234 2.136131 1.077151 8 H 2.705259 3.760593 2.556489 2.132205 1.075970 9 C 3.146525 4.027538 3.428586 2.660535 1.973714 10 H 4.045977 5.000532 4.156792 3.482728 2.433852 11 H 3.467634 4.173751 4.023040 2.790392 2.382229 12 C 2.692343 3.476537 2.762735 2.878466 2.660585 13 C 2.066207 2.480483 2.401596 2.692048 3.146325 14 H 3.215791 4.042983 2.909536 3.573378 3.182562 15 H 2.479933 2.632664 2.535554 3.475903 4.027214 16 H 2.402026 2.536561 3.090710 2.762759 3.428476 6 7 8 9 10 6 H 0.000000 7 H 2.439810 0.000000 8 H 3.057618 1.797829 0.000000 9 C 3.182596 2.434024 2.382216 0.000000 10 H 4.043018 2.631340 2.555336 1.077152 0.000000 11 H 2.933230 2.555524 3.122474 1.075984 1.797858 12 C 3.573503 3.482895 2.790415 1.404504 2.136184 13 C 3.215636 4.045845 3.467472 2.412813 3.372081 14 H 4.423604 4.043118 2.933163 2.131631 2.439954 15 H 4.042442 5.000282 4.173514 3.385243 4.251772 16 H 2.909675 4.156666 4.022984 2.706022 3.752909 11 12 13 14 15 11 H 0.000000 12 C 2.132249 0.000000 13 C 2.705119 1.374451 0.000000 14 H 3.057702 1.075855 2.111247 0.000000 15 H 3.760555 2.124386 1.075624 2.435220 0.000000 16 H 2.556008 2.122555 1.073716 3.055253 1.805385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5902773 4.0342872 2.4718001 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7677320167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.620574858 A.U. after 10 cycles Convg = 0.7827D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 6.13D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 2.25D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012705458 0.001296950 -0.002137470 2 1 0.000009290 0.000099648 0.000020218 3 1 -0.000488230 0.000185231 0.000484150 4 6 0.000149380 -0.003649669 0.000310934 5 6 -0.012724923 0.002479400 0.001538729 6 1 0.000050547 -0.000147849 -0.000022379 7 1 -0.000074369 -0.000318089 -0.000235570 8 1 0.000422387 0.000070822 0.000319106 9 6 0.012714104 0.002516784 -0.001546793 10 1 0.000061127 -0.000321094 0.000243949 11 1 -0.000426813 0.000069102 -0.000329502 12 6 -0.000085110 -0.003688325 -0.000315946 13 6 -0.012728597 0.001261371 0.002202954 14 1 -0.000048835 -0.000140216 0.000016091 15 1 -0.000051787 0.000119375 -0.000018819 16 1 0.000516371 0.000166559 -0.000529653 ------------------------------------------------------------------- Cartesian Forces: Max 0.012728597 RMS 0.003835609 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 = 0.31444 NET REACTION COORDINATE UP TO THIS POINT = 0.31444 # 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 1.023849 -1.199065 -0.263423 2 1 0 1.305206 -2.126564 0.201754 3 1 0 0.801961 -1.272266 -1.310488 4 6 0 1.412278 -0.012215 0.278074 5 6 0 0.929735 1.214449 -0.250123 6 1 0 1.805731 -0.003899 1.279334 7 1 0 1.299203 2.124454 0.193784 8 1 0 0.840052 1.283273 -1.321233 9 6 0 -0.932075 1.212707 0.250111 10 1 0 -1.303218 2.122045 -0.193773 11 1 0 -0.842536 1.281665 1.321226 12 6 0 -1.412288 -0.014864 -0.278114 13 6 0 -1.021512 -1.200912 0.263462 14 1 0 -1.805691 -0.007328 -1.279399 15 1 0 -1.301003 -2.129015 -0.201613 16 1 0 -0.799535 -1.273552 1.310559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075084 0.000000 3 H 1.072817 1.808302 0.000000 4 C 1.361143 2.118434 2.117485 0.000000 5 C 2.415385 3.392276 2.706372 1.420051 0.000000 6 H 2.102346 2.432572 3.053438 1.075823 2.142657 7 H 3.366102 4.251030 3.748039 2.141319 1.077808 8 H 2.704579 3.763356 2.555846 2.136239 1.077060 9 C 3.147380 4.019763 3.408436 2.645223 1.927842 10 H 4.055843 5.001099 4.147309 3.485918 2.411013 11 H 3.485474 4.181153 4.019061 2.801156 2.369514 12 C 2.708747 3.474813 2.747681 2.878806 2.645196 13 C 2.112135 2.504847 2.409868 2.708607 3.147237 14 H 3.233998 4.045078 2.898427 3.575062 3.167760 15 H 2.504709 2.637241 2.527069 3.474599 4.019614 16 H 2.409917 2.527255 3.071592 2.747565 3.408263 6 7 8 9 10 6 H 0.000000 7 H 2.442310 0.000000 8 H 3.058153 1.792675 0.000000 9 C 3.167809 2.411028 2.369502 0.000000 10 H 4.044162 2.631121 2.562872 1.077810 0.000000 11 H 2.944104 2.562901 3.132682 1.077060 1.792676 12 C 3.575110 3.485908 2.801124 1.420055 2.141352 13 C 3.233905 4.055692 3.485378 2.415312 3.366075 14 H 4.426002 4.044148 2.944038 2.142683 2.442395 15 H 4.044888 5.000941 4.181074 3.392237 4.251068 16 H 2.898345 4.147088 4.018947 2.706215 3.747905 11 12 13 14 15 11 H 0.000000 12 C 2.136233 0.000000 13 C 2.704457 1.361146 0.000000 14 H 3.058173 1.075823 2.102380 0.000000 15 H 3.763239 2.118460 1.075075 2.432672 0.000000 16 H 2.555601 2.117462 1.072830 3.053450 1.808301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5882180 4.0315703 2.4698794 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7534326373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.624018471 A.U. after 10 cycles Convg = 0.7688D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-01 2.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.76D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.20D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-12 4.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.31D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 60.61 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 0.022803399 0.001893096 -0.003956854 2 1 0.000346637 0.000025550 -0.000005739 3 1 -0.000831017 0.000257673 0.000674828 4 6 0.000061799 -0.005638178 0.000700949 5 6 -0.022971888 0.003800442 0.003356735 6 1 0.000167051 -0.000214361 -0.000034484 7 1 -0.000086699 -0.000250213 -0.000248251 8 1 0.000532313 0.000135202 0.000225532 9 6 0.022964688 0.003847137 -0.003361685 10 1 0.000086381 -0.000252895 0.000248175 11 1 -0.000532474 0.000134717 -0.000226084 12 6 -0.000033963 -0.005641347 -0.000695467 13 6 -0.022815705 0.001841318 0.003967395 14 1 -0.000167713 -0.000215081 0.000036132 15 1 -0.000354057 0.000020639 0.000002792 16 1 0.000831248 0.000256301 -0.000683976 ------------------------------------------------------------------- Cartesian Forces: Max 0.022971888 RMS 0.006852946 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.62878 # 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 1.046816 -1.197116 -0.267120 2 1 0 1.311042 -2.127390 0.201646 3 1 0 0.791725 -1.269658 -1.305901 4 6 0 1.412252 -0.017783 0.278765 5 6 0 0.906659 1.218096 -0.246468 6 1 0 1.808248 -0.006049 1.278935 7 1 0 1.298054 2.122919 0.191451 8 1 0 0.845316 1.284937 -1.320927 9 6 0 -0.909004 1.216398 0.246453 10 1 0 -1.302076 2.120501 -0.191450 11 1 0 -0.847800 1.283325 1.320914 12 6 0 -1.412240 -0.020435 -0.278800 13 6 0 -1.044492 -1.199017 0.267159 14 1 0 -1.808217 -0.009487 -1.278985 15 1 0 -1.306887 -2.129853 -0.201514 16 1 0 -0.789290 -1.270955 1.305956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074694 0.000000 3 H 1.072100 1.810550 0.000000 4 C 1.349948 2.113441 2.112678 0.000000 5 C 2.419363 3.399501 2.706386 1.434884 0.000000 6 H 2.094924 2.430607 3.051459 1.075775 2.153660 7 H 3.360958 4.250340 3.742727 2.145523 1.078734 8 H 2.704015 3.765515 2.555202 2.139512 1.078282 9 C 3.148656 4.013916 3.388621 2.629159 1.881383 10 H 4.065661 5.002747 4.137533 3.487253 2.386602 11 H 3.502001 4.188835 4.013219 2.808343 2.353522 12 C 2.726109 3.476543 2.733671 2.879000 2.629125 13 C 2.158478 2.532728 2.418926 2.725994 3.148529 14 H 3.253544 4.050624 2.889370 3.577440 3.153348 15 H 2.532631 2.648791 2.522653 3.476381 4.013797 16 H 2.418947 2.522771 3.053098 2.733560 3.388457 6 7 8 9 10 6 H 0.000000 7 H 2.444468 0.000000 8 H 3.058295 1.787309 0.000000 9 C 3.153387 2.386610 2.353511 0.000000 10 H 4.044547 2.628173 2.566160 1.078734 0.000000 11 H 2.952768 2.566182 3.137828 1.078282 1.787309 12 C 3.577470 3.487233 2.808306 1.434884 2.145547 13 C 3.253458 4.065527 3.501917 2.419300 3.360932 14 H 4.429649 4.044535 2.952716 2.153681 2.444537 15 H 4.050474 5.002620 4.188777 3.399468 4.250369 16 H 2.889277 4.137331 4.013108 2.706253 3.742612 11 12 13 14 15 11 H 0.000000 12 C 2.139502 0.000000 13 C 2.703906 1.349950 0.000000 14 H 3.058308 1.075774 2.094951 0.000000 15 H 3.765413 2.113461 1.074692 2.430685 0.000000 16 H 2.554995 2.112657 1.072101 3.051464 1.810546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848635 4.0273683 2.4669338 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7295686972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.629026334 A.U. after 11 cycles Convg = 0.3458D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-14 2.49D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 59.62 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 0.029315961 0.001610502 -0.005348507 2 1 0.000883949 -0.000031719 -0.000125418 3 1 -0.000918546 0.000291834 0.000777973 4 6 -0.000058481 -0.006004379 0.001175393 5 6 -0.029396413 0.004465563 0.004771623 6 1 0.000318991 -0.000201766 -0.000059188 7 1 -0.000289829 -0.000272453 -0.000262087 8 1 0.000353153 0.000149832 0.000301903 9 6 0.029390429 0.004521924 -0.004774852 10 1 0.000289569 -0.000272641 0.000261178 11 1 -0.000353122 0.000150044 -0.000302256 12 6 0.000079765 -0.006007056 -0.001169666 13 6 -0.029327957 0.001545227 0.005348081 14 1 -0.000319208 -0.000202803 0.000060252 15 1 -0.000886748 -0.000033418 0.000124417 16 1 0.000918485 0.000291310 -0.000778847 ------------------------------------------------------------------- Cartesian Forces: Max 0.029396413 RMS 0.008751711 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 0.94311 # 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 1.069970 -1.195936 -0.271173 2 1 0 1.321475 -2.128192 0.200034 3 1 0 0.783293 -1.267363 -1.301168 4 6 0 1.412126 -0.022244 0.279711 5 6 0 0.883601 1.221393 -0.242493 6 1 0 1.811740 -0.007424 1.278348 7 1 0 1.294777 2.121364 0.189556 8 1 0 0.847319 1.286250 -1.319374 9 6 0 -0.885950 1.219739 0.242476 10 1 0 -1.298801 2.118947 -0.189563 11 1 0 -0.849803 1.284642 1.319359 12 6 0 -1.412100 -0.024898 -0.279742 13 6 0 -1.067655 -1.197887 0.271212 14 1 0 -1.811712 -0.010872 -1.278390 15 1 0 -1.317337 -2.130675 -0.199910 16 1 0 -0.780859 -1.268662 1.301219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074427 0.000000 3 H 1.071529 1.812257 0.000000 4 C 1.340931 2.109404 2.108300 0.000000 5 C 2.424672 3.406947 2.706429 1.448679 0.000000 6 H 2.088971 2.429152 3.049435 1.075727 2.164346 7 H 3.356678 4.249653 3.737291 2.148710 1.079667 8 H 2.703617 3.767206 2.554480 2.142017 1.079442 9 C 3.150387 4.010382 3.369700 2.612482 1.834804 10 H 4.075069 5.005580 4.127696 3.486265 2.360356 11 H 3.516900 4.196995 4.005857 2.811608 2.334110 12 C 2.744462 3.482307 2.721540 2.879105 2.612445 13 C 2.205363 2.564854 2.429653 2.744362 3.150271 14 H 3.274592 4.060251 2.883285 3.580634 3.139469 15 H 2.564771 2.668949 2.524029 3.482167 4.010274 16 H 2.429666 2.524125 3.036279 2.721437 3.369547 6 7 8 9 10 6 H 0.000000 7 H 2.446315 0.000000 8 H 3.058081 1.781715 0.000000 9 C 3.139504 2.360360 2.334100 0.000000 10 H 4.043721 2.621142 2.564311 1.079667 0.000000 11 H 2.958872 2.564329 3.137378 1.079442 1.781716 12 C 3.580655 3.486239 2.811569 1.448677 2.148730 13 C 3.274514 4.074946 3.516821 2.424615 3.356655 14 H 4.434673 4.043708 2.958826 2.164364 2.446376 15 H 4.060119 5.005463 4.196941 3.406915 4.249675 16 H 2.883195 4.127510 4.005752 2.706311 3.737190 11 12 13 14 15 11 H 0.000000 12 C 2.142007 0.000000 13 C 2.703520 1.340931 0.000000 14 H 3.058092 1.075726 2.088993 0.000000 15 H 3.767115 2.109419 1.074426 2.429216 0.000000 16 H 2.554299 2.108281 1.071530 3.049439 1.812254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806521 4.0210416 2.4628649 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6953668519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.634899990 A.U. after 11 cycles Convg = 0.2998D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-01 1.98D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.77D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.48D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 58.56 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 0.032474644 0.000878855 -0.006278559 2 1 0.001569345 -0.000066013 -0.000311149 3 1 -0.000768233 0.000257367 0.000795915 4 6 -0.000244030 -0.005121830 0.001600253 5 6 -0.032008644 0.004306325 0.005683351 6 1 0.000466415 -0.000110122 -0.000087804 7 1 -0.000573937 -0.000261868 -0.000219279 8 1 -0.000001255 0.000124342 0.000400824 9 6 0.032003582 0.004367088 -0.005686086 10 1 0.000574131 -0.000261335 0.000218388 11 1 0.000001359 0.000125177 -0.000401125 12 6 0.000259727 -0.005123636 -0.001595156 13 6 -0.032483393 0.000809014 0.006277994 14 1 -0.000466578 -0.000111306 0.000088570 15 1 -0.001570811 -0.000069000 0.000310177 16 1 0.000767679 0.000256942 -0.000796315 ------------------------------------------------------------------- Cartesian Forces: Max 0.032483393 RMS 0.009583202 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 1.25743 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093372 -1.195413 -0.275563 2 1 0 1.337414 -2.128917 0.196731 3 1 0 0.777255 -1.265649 -1.296536 4 6 0 1.411868 -0.025579 0.280878 5 6 0 0.860896 1.224202 -0.238266 6 1 0 1.816210 -0.007774 1.277526 7 1 0 1.289151 2.119922 0.188186 8 1 0 0.846013 1.287151 -1.316798 9 6 0 -0.863248 1.222590 0.238247 10 1 0 -1.293174 2.117512 -0.188200 11 1 0 -0.848496 1.285552 1.316780 12 6 0 -1.411832 -0.028234 -0.280905 13 6 0 -1.091063 -1.197414 0.275602 14 1 0 -1.816183 -0.011234 -1.277563 15 1 0 -1.333286 -2.131429 -0.196615 16 1 0 -0.774826 -1.266951 1.296585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074266 0.000000 3 H 1.071097 1.813521 0.000000 4 C 1.334008 2.106336 2.104457 0.000000 5 C 2.431043 3.414630 2.706712 1.461175 0.000000 6 H 2.084482 2.428293 3.047535 1.075694 2.174400 7 H 3.353333 4.249121 3.732094 2.151006 1.080546 8 H 2.703420 3.768523 2.553806 2.143833 1.080470 9 C 3.152635 4.009643 3.352334 2.595361 1.788782 10 H 4.083957 5.010022 4.118356 3.482833 2.332494 11 H 3.530099 4.206104 3.997638 2.810943 2.311699 12 C 2.763762 3.492758 2.711974 2.879043 2.595324 13 C 2.252896 2.602195 2.442720 2.763673 3.152527 14 H 3.297240 4.074715 2.880944 3.584586 3.126211 15 H 2.602120 2.699512 2.532545 3.492631 4.009542 16 H 2.442730 2.532631 3.022124 2.711880 3.352193 6 7 8 9 10 6 H 0.000000 7 H 2.447763 0.000000 8 H 3.057553 1.776191 0.000000 9 C 3.126243 2.332495 2.311689 0.000000 10 H 4.041468 2.609612 2.557216 1.080545 0.000000 11 H 2.962244 2.557231 3.131628 1.080470 1.776193 12 C 3.584603 3.482805 2.810903 1.461172 2.151023 13 C 3.297170 4.083844 3.530023 2.430991 3.353311 14 H 4.441032 4.041453 2.962201 2.174416 2.447817 15 H 4.074595 5.009914 4.206049 3.414599 4.249139 16 H 2.880860 4.118186 3.997540 2.706606 3.732005 11 12 13 14 15 11 H 0.000000 12 C 2.143823 0.000000 13 C 2.703334 1.334007 0.000000 14 H 3.057562 1.075693 2.084501 0.000000 15 H 3.768441 2.106349 1.074265 2.428347 0.000000 16 H 2.553646 2.104441 1.071097 3.047538 1.813518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760614 4.0118449 2.4575908 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6484156619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.641052821 A.U. after 11 cycles Convg = 0.2388D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.95D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-12 4.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-14 2.36D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 57.54 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 0.033118449 0.000182762 -0.006703300 2 1 0.002280538 -0.000069455 -0.000511686 3 1 -0.000464302 0.000165225 0.000740482 4 6 -0.000454522 -0.003700415 0.001858429 5 6 -0.031370832 0.003550952 0.006000937 6 1 0.000583760 0.000027942 -0.000120333 7 1 -0.000842938 -0.000223862 -0.000150884 8 1 -0.000374444 0.000074629 0.000466431 9 6 0.031367428 0.003610197 -0.006003352 10 1 0.000843302 -0.000222697 0.000150072 11 1 0.000374644 0.000076087 -0.000466696 12 6 0.000465181 -0.003701492 -0.001853872 13 6 -0.033124599 0.000112836 0.006702782 14 1 -0.000584017 0.000026616 0.000120899 15 1 -0.002281383 -0.000073826 0.000510777 16 1 0.000463733 0.000164502 -0.000740687 ------------------------------------------------------------------- Cartesian Forces: Max 0.033124599 RMS 0.009574219 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= -0.0032573798 Current lowest Hessian eigenvalue = 0.0004721631 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 1.57172 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117174 -1.195351 -0.280241 2 1 0 1.359610 -2.129394 0.191651 3 1 0 0.774071 -1.264788 -1.292199 4 6 0 1.411474 -0.027874 0.282205 5 6 0 0.839032 1.226405 -0.233935 6 1 0 1.821639 -0.006906 1.276398 7 1 0 1.281370 2.118677 0.187313 8 1 0 0.841774 1.287567 -1.313531 9 6 0 -0.841386 1.224835 0.233915 10 1 0 -1.285390 2.116279 -0.187333 11 1 0 -0.844254 1.285982 1.313511 12 6 0 -1.411432 -0.030529 -0.282230 13 6 0 -1.114868 -1.197402 0.280279 14 1 0 -1.821615 -0.010377 -1.276431 15 1 0 -1.355487 -2.131950 -0.191543 16 1 0 -0.771646 -1.266097 1.292247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074195 0.000000 3 H 1.070794 1.814445 0.000000 4 C 1.328894 2.104110 2.101187 0.000000 5 C 2.438115 3.422501 2.707431 1.472177 0.000000 6 H 2.081297 2.427984 3.045875 1.075683 2.183501 7 H 3.350873 4.248794 3.727485 2.152583 1.081324 8 H 2.703408 3.769529 2.553342 2.145068 1.081330 9 C 3.155568 4.012110 3.337206 2.578176 1.744332 10 H 4.092411 5.016512 4.110197 3.477202 2.303740 11 H 3.541787 4.216679 3.989376 2.806799 2.287268 12 C 2.784000 3.508343 2.705523 2.878783 2.578140 13 C 2.301347 2.645658 2.458722 2.783919 3.155468 14 H 3.321602 4.094593 2.882947 3.589223 3.113755 15 H 2.645588 2.742006 2.549202 3.508226 4.012015 16 H 2.458732 2.549283 3.011412 2.705438 3.337077 6 7 8 9 10 6 H 0.000000 7 H 2.448694 0.000000 8 H 3.056718 1.771022 0.000000 9 C 3.113785 2.303740 2.287258 0.000000 10 H 4.037827 2.593958 2.545567 1.081324 0.000000 11 H 2.963093 2.545580 3.121545 1.081330 1.771024 12 C 3.589237 3.477174 2.806759 1.472174 2.152597 13 C 3.321537 4.092307 3.541715 2.438067 3.350853 14 H 4.448623 4.037812 2.963052 2.183515 2.448741 15 H 4.094483 5.016411 4.216623 3.422472 4.248809 16 H 2.882870 4.110042 3.989286 2.707337 3.727406 11 12 13 14 15 11 H 0.000000 12 C 2.145059 0.000000 13 C 2.703330 1.328893 0.000000 14 H 3.056726 1.075682 2.081313 0.000000 15 H 3.769457 2.104120 1.074194 2.428030 0.000000 16 H 2.553200 2.101173 1.070794 3.045878 1.814443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717514 3.9985832 2.4509171 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5838668778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.647056514 A.U. after 11 cycles Convg = 0.1845D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-09 7.31D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.31D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.64 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 0.032117860 -0.000221741 -0.006662081 2 1 0.002903276 -0.000029389 -0.000684824 3 1 -0.000099648 0.000039641 0.000638658 4 6 -0.000595545 -0.002276697 0.001912085 5 6 -0.028210572 0.002483255 0.005694481 6 1 0.000659103 0.000176150 -0.000154679 7 1 -0.001006135 -0.000174026 -0.000089165 8 1 -0.000644412 0.000012468 0.000471477 9 6 0.028209198 0.002536361 -0.005696642 10 1 0.001006536 -0.000172467 0.000088451 11 1 0.000644728 0.000014347 -0.000471708 12 6 0.000602062 -0.002277271 -0.001908011 13 6 -0.032122298 -0.000288848 0.006661620 14 1 -0.000659531 0.000174736 0.000155105 15 1 -0.002903881 -0.000034978 0.000684006 16 1 0.000099260 0.000038459 -0.000638772 ------------------------------------------------------------------- Cartesian Forces: Max 0.032122298 RMS 0.008970721 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 1.88599 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141633 -1.195520 -0.285147 2 1 0 1.388650 -2.129336 0.184812 3 1 0 0.774106 -1.265019 -1.288289 4 6 0 1.411008 -0.029269 0.283621 5 6 0 0.818662 1.227909 -0.229741 6 1 0 1.828010 -0.004691 1.274893 7 1 0 1.272072 2.117638 0.186772 8 1 0 0.835366 1.287392 -1.309988 9 6 0 -0.821016 1.226377 0.229719 10 1 0 -1.276090 2.115254 -0.186798 11 1 0 -0.837843 1.285824 1.309966 12 6 0 -1.410962 -0.031925 -0.283643 13 6 0 -1.139331 -1.197622 0.285185 14 1 0 -1.827991 -0.008175 -1.274922 15 1 0 -1.384532 -2.131947 -0.184711 16 1 0 -0.771684 -1.266340 1.288337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074193 0.000000 3 H 1.070607 1.815141 0.000000 4 C 1.325218 2.102509 2.098482 0.000000 5 C 2.445484 3.430428 2.708727 1.481523 0.000000 6 H 2.079162 2.428051 3.044511 1.075693 2.191349 7 H 3.349140 4.248574 3.723727 2.153577 1.081980 8 H 2.703507 3.770222 2.553238 2.145821 1.082012 9 C 3.159536 4.018140 3.325029 2.561540 1.702836 10 H 4.100766 5.025482 4.104002 3.469981 2.275348 11 H 3.552433 4.229250 3.981973 2.800033 2.262312 12 C 2.805298 3.529364 2.702658 2.878421 2.561505 13 C 2.351187 2.696081 2.478226 2.805224 3.159444 14 H 3.347851 4.120306 2.889766 3.594526 3.102431 15 H 2.696015 2.797694 2.574718 3.529255 4.018050 16 H 2.478236 2.574795 3.004742 2.702581 3.324912 6 7 8 9 10 6 H 0.000000 7 H 2.448949 0.000000 8 H 3.055557 1.766440 0.000000 9 C 3.102460 2.275348 2.262304 0.000000 10 H 4.033130 2.575401 2.530840 1.081980 0.000000 11 H 2.961997 2.530853 3.108663 1.082012 1.766442 12 C 3.594539 3.469954 2.799994 1.481519 2.153589 13 C 3.347793 4.100671 3.552365 2.445440 3.349122 14 H 4.457343 4.033115 2.961957 2.191361 2.448991 15 H 4.120205 5.025388 4.229193 3.430400 4.248586 16 H 2.889697 4.103863 3.981890 2.708643 3.723658 11 12 13 14 15 11 H 0.000000 12 C 2.145813 0.000000 13 C 2.703438 1.325217 0.000000 14 H 3.055564 1.075692 2.079176 0.000000 15 H 3.770158 2.102518 1.074192 2.428091 0.000000 16 H 2.553113 2.098470 1.070607 3.044513 1.815139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684404 3.9794986 2.4424573 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4901357973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.652623955 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-14 2.65D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030143132 -0.000298809 -0.006248645 2 1 0.003353478 0.000058161 -0.000803470 3 1 0.000256531 -0.000092420 0.000516912 4 6 -0.000551370 -0.001124403 0.001781406 5 6 -0.023284366 0.001349184 0.004824822 6 1 0.000690728 0.000304833 -0.000185318 7 1 -0.001014210 -0.000129172 -0.000056278 8 1 -0.000753251 -0.000054752 0.000414561 9 6 0.023285008 0.001392918 -0.004826747 10 1 0.001014587 -0.000127532 0.000055665 11 1 0.000753685 -0.000052758 -0.000414759 12 6 0.000554834 -0.001124887 -0.001777795 13 6 -0.030146697 -0.000361377 0.006248223 14 1 -0.000691337 0.000303398 0.000185646 15 1 -0.003354092 0.000051690 0.000802757 16 1 -0.000256663 -0.000094072 -0.000516981 ------------------------------------------------------------------- Cartesian Forces: Max 0.030146697 RMS 0.007996314 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 2.20021 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167057 -1.195702 -0.290217 2 1 0 1.424864 -2.128349 0.176354 3 1 0 0.777706 -1.266525 -1.284905 4 6 0 1.410645 -0.029918 0.285047 5 6 0 0.800622 1.228646 -0.226000 6 1 0 1.835300 -0.001084 1.272974 7 1 0 1.262303 2.116735 0.186269 8 1 0 0.827840 1.286474 -1.306636 9 6 0 -0.802974 1.227148 0.225976 10 1 0 -1.266317 2.114367 -0.186301 11 1 0 -0.830312 1.284927 1.306611 12 6 0 -1.410596 -0.032575 -0.285065 13 6 0 -1.164757 -1.197856 0.290254 14 1 0 -1.835288 -0.004584 -1.273000 15 1 0 -1.420753 -2.131031 -0.176259 16 1 0 -0.775284 -1.267864 1.284952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074237 0.000000 3 H 1.070520 1.815718 0.000000 4 C 1.322616 2.101292 2.096320 0.000000 5 C 2.452725 3.438166 2.710661 1.489054 0.000000 6 H 2.077793 2.428228 3.043450 1.075715 2.197662 7 H 3.347887 4.248207 3.720972 2.154039 1.082505 8 H 2.703585 3.770506 2.553584 2.146160 1.082524 9 C 3.165072 4.028038 3.316582 2.546334 1.666074 10 H 4.109581 5.037322 4.100657 3.462117 2.249069 11 H 3.562704 4.244261 3.976378 2.791827 2.238752 12 C 2.827929 3.555982 2.703882 2.878269 2.546301 13 C 2.402979 2.754075 2.501800 2.827862 3.164987 14 H 3.376196 4.152059 2.901788 3.600588 3.092747 15 H 2.754013 2.867382 2.609537 3.555881 4.027953 16 H 2.501809 2.609611 3.002655 2.703812 3.316476 6 7 8 9 10 6 H 0.000000 7 H 2.448349 0.000000 8 H 3.054041 1.762627 0.000000 9 C 3.092774 2.249069 2.238744 0.000000 10 H 4.027983 2.555921 2.515164 1.082505 0.000000 11 H 2.959805 2.515176 3.094920 1.082524 1.762629 12 C 3.600600 3.462091 2.791790 1.489049 2.154049 13 C 3.376144 4.109495 3.562640 2.452685 3.347871 14 H 4.467126 4.027968 2.959766 2.197672 2.448386 15 H 4.151967 5.037234 4.244203 3.438140 4.248217 16 H 2.901727 4.100533 3.976302 2.710587 3.720912 11 12 13 14 15 11 H 0.000000 12 C 2.146153 0.000000 13 C 2.703525 1.322615 0.000000 14 H 3.054048 1.075715 2.077805 0.000000 15 H 3.770450 2.101299 1.074236 2.428262 0.000000 16 H 2.553476 2.096310 1.070520 3.043452 1.815716 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668164 3.9523499 2.4316229 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3462924307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.657591730 A.U. after 11 cycles Convg = 0.1701D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-14 2.69D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 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 0.027649089 -0.000142899 -0.005573769 2 1 0.003579160 0.000184431 -0.000855615 3 1 0.000562660 -0.000207043 0.000393735 4 6 -0.000226710 -0.000328088 0.001516044 5 6 -0.017455820 0.000335436 0.003567683 6 1 0.000683501 0.000394530 -0.000204867 7 1 -0.000872040 -0.000098733 -0.000059858 8 1 -0.000707052 -0.000121402 0.000312274 9 6 0.017458157 0.000368160 -0.003569372 10 1 0.000872378 -0.000097309 0.000059344 11 1 0.000707597 -0.000119583 -0.000312440 12 6 0.000228177 -0.000329047 -0.001512896 13 6 -0.027652358 -0.000200018 0.005573382 14 1 -0.000684256 0.000393141 0.000205127 15 1 -0.003579943 0.000177517 0.000855015 16 1 -0.000562539 -0.000209093 -0.000393786 ------------------------------------------------------------------- Cartesian Forces: Max 0.027652358 RMS 0.006867372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.51432 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193623 -1.195710 -0.295344 2 1 0 1.467919 -2.126019 0.166619 3 1 0 0.785182 -1.269377 -1.282134 4 6 0 1.410709 -0.029976 0.286391 5 6 0 0.785814 1.228589 -0.223061 6 1 0 1.843442 0.003832 1.270678 7 1 0 1.253350 2.115855 0.185411 8 1 0 0.820371 1.284640 -1.303941 9 6 0 -0.788164 1.227118 0.223035 10 1 0 -1.257360 2.113502 -0.185449 11 1 0 -0.822836 1.283112 1.303915 12 6 0 -1.410660 -0.032634 -0.286406 13 6 0 -1.191327 -1.197919 0.295381 14 1 0 -1.843439 0.000316 -1.270701 15 1 0 -1.463818 -2.128784 -0.166530 16 1 0 -0.782757 -1.270740 1.282180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074301 0.000000 3 H 1.070516 1.816274 0.000000 4 C 1.320787 2.100242 2.094677 0.000000 5 C 2.459422 3.445361 2.713203 1.494664 0.000000 6 H 2.076918 2.428215 3.042667 1.075742 2.202240 7 H 3.346813 4.247340 3.719229 2.153962 1.082904 8 H 2.703464 3.770207 2.554352 2.146129 1.082885 9 C 3.172742 4.041859 3.312618 2.533643 1.635974 10 H 4.119499 5.052191 4.101044 3.454812 2.226892 11 H 3.573274 4.261828 3.973483 2.783573 2.218644 12 C 2.852212 3.587996 2.709747 2.878928 2.533613 13 C 2.457019 2.819492 2.529870 2.852151 3.172666 14 H 3.406691 4.189545 2.919229 3.607622 3.085317 15 H 2.819434 2.950607 2.653517 3.587902 4.041781 16 H 2.529879 2.653587 3.005685 2.709684 3.312523 6 7 8 9 10 6 H 0.000000 7 H 2.446765 0.000000 8 H 3.052181 1.759704 0.000000 9 C 3.085342 2.226892 2.218637 0.000000 10 H 4.023181 2.537953 2.501001 1.082903 0.000000 11 H 2.957482 2.501012 3.082377 1.082885 1.759706 12 C 3.607633 3.454789 2.783538 1.494659 2.153971 13 C 3.406645 4.119422 3.573214 2.459386 3.346799 14 H 4.477914 4.023167 2.957445 2.202248 2.446797 15 H 4.189461 5.052111 4.261770 3.445337 4.247349 16 H 2.919176 4.100935 3.973413 2.713138 3.719177 11 12 13 14 15 11 H 0.000000 12 C 2.146123 0.000000 13 C 2.703413 1.320785 0.000000 14 H 3.052187 1.075741 2.076928 0.000000 15 H 3.770159 2.100248 1.074301 2.428244 0.000000 16 H 2.554259 2.094668 1.070516 3.042669 1.816272 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674427 3.9150314 2.4177867 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1254516131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.661915646 A.U. after 11 cycles Convg = 0.1849D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-14 2.49D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 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 0.024944382 0.000108207 -0.004749400 2 1 0.003563874 0.000325783 -0.000841759 3 1 0.000796934 -0.000286237 0.000280073 4 6 0.000398346 0.000135192 0.001177107 5 6 -0.011769839 -0.000436667 0.002210624 6 1 0.000647176 0.000437130 -0.000207214 7 1 -0.000638396 -0.000082753 -0.000093172 8 1 -0.000562347 -0.000180978 0.000193558 9 6 0.011773349 -0.000414661 -0.002212075 10 1 0.000638700 -0.000081728 0.000092749 11 1 0.000562977 -0.000179516 -0.000193694 12 6 -0.000398000 0.000133169 -0.001174426 13 6 -0.024947624 0.000056888 0.004749050 14 1 -0.000648014 0.000435836 0.000207431 15 1 -0.003564903 0.000318904 0.000841274 16 1 -0.000796616 -0.000288571 -0.000280124 ------------------------------------------------------------------- Cartesian Forces: Max 0.024947624 RMS 0.005794545 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.82833 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221185 -1.195426 -0.300358 2 1 0 1.516288 -2.122082 0.156221 3 1 0 0.796630 -1.273434 -1.280057 4 6 0 1.411640 -0.029600 0.287557 5 6 0 0.774779 1.227783 -0.221166 6 1 0 1.852265 0.009795 1.268154 7 1 0 1.246294 2.114904 0.183808 8 1 0 0.813913 1.281767 -1.302237 9 6 0 -0.777124 1.226334 0.221139 10 1 0 -1.250301 2.112562 -0.183852 11 1 0 -0.816368 1.280257 1.302208 12 6 0 -1.411590 -0.032261 -0.287569 13 6 0 -1.218893 -1.197692 0.300395 14 1 0 -1.852274 0.006261 -1.268174 15 1 0 -1.512200 -2.124941 -0.156139 16 1 0 -0.794200 -1.274830 1.280103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074357 0.000000 3 H 1.070580 1.816868 0.000000 4 C 1.319495 2.099210 2.093508 0.000000 5 C 2.465257 3.451646 2.716214 1.498467 0.000000 6 H 2.076307 2.427792 3.042108 1.075766 2.205118 7 H 3.345644 4.245670 3.718325 2.153370 1.083196 8 H 2.702983 3.769168 2.555356 2.145787 1.083125 9 C 3.182784 4.059045 3.313477 2.524374 1.613703 10 H 4.130932 5.069702 4.105674 3.449204 2.210242 11 H 3.584529 4.281412 3.973814 2.776556 2.203446 12 C 2.878302 3.624469 2.720621 2.881216 2.524347 13 C 2.512944 2.890761 2.562400 2.878247 3.182716 14 H 3.439022 4.231544 2.941845 3.615898 3.080543 15 H 2.890707 3.044556 2.705355 3.624384 4.058972 16 H 2.562409 2.705421 3.014160 2.720565 3.313393 6 7 8 9 10 6 H 0.000000 7 H 2.444278 0.000000 8 H 3.050081 1.757669 0.000000 9 C 3.080567 2.210242 2.203439 0.000000 10 H 4.019435 2.523522 2.490378 1.083196 0.000000 11 H 2.955814 2.490388 3.072613 1.083124 1.757670 12 C 3.615909 3.449183 2.776524 1.498463 2.153378 13 C 3.438981 4.130863 3.584473 2.465226 3.345633 14 H 4.489608 4.019422 2.955779 2.205125 2.444305 15 H 4.231469 5.069629 4.281355 3.451625 4.245678 16 H 2.941799 4.105579 3.973751 2.716158 3.718281 11 12 13 14 15 11 H 0.000000 12 C 2.145783 0.000000 13 C 2.702940 1.319494 0.000000 14 H 3.050087 1.075766 2.076315 0.000000 15 H 3.769128 2.099215 1.074357 2.427817 0.000000 16 H 2.555278 2.093501 1.070580 3.042110 1.816866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706164 3.8668703 2.4006732 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8084224221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.665651699 A.U. after 11 cycles Convg = 0.1816D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-14 2.23D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 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 0.022253608 0.000340188 -0.003888474 2 1 0.003340238 0.000446044 -0.000772587 3 1 0.000950742 -0.000321805 0.000183172 4 6 0.001217440 0.000353179 0.000828486 5 6 -0.007213083 -0.000931921 0.001057633 6 1 0.000594968 0.000437695 -0.000191441 7 1 -0.000402537 -0.000074908 -0.000139406 8 1 -0.000398260 -0.000226449 0.000089782 9 6 0.007217211 -0.000918512 -0.001058855 10 1 0.000402809 -0.000074295 0.000139063 11 1 0.000398942 -0.000225378 -0.000089891 12 6 -0.001217611 0.000349718 -0.000826263 13 6 -0.022256846 0.000294598 0.003888166 14 1 -0.000595823 0.000436521 0.000191632 15 1 -0.003341491 0.000439616 0.000772214 16 1 -0.000950307 -0.000324292 -0.000183232 ------------------------------------------------------------------- Cartesian Forces: Max 0.022256846 RMS 0.004919447 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 3.14233 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249339 -1.194818 -0.305070 2 1 0 1.567487 -2.116596 0.145919 3 1 0 0.811748 -1.278334 -1.278690 4 6 0 1.413818 -0.028933 0.288470 5 6 0 0.767216 1.226346 -0.220314 6 1 0 1.861540 0.016439 1.265614 7 1 0 1.241423 2.113862 0.181223 8 1 0 0.808783 1.277871 -1.301574 9 6 0 -0.769556 1.224910 0.220285 10 1 0 -1.245426 2.111526 -0.181271 11 1 0 -0.811227 1.276375 1.301545 12 6 0 -1.413769 -0.031599 -0.288480 13 6 0 -1.247051 -1.197142 0.305106 14 1 0 -1.861562 0.012887 -1.265631 15 1 0 -1.563416 -2.119553 -0.145842 16 1 0 -0.809311 -1.279768 1.278736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074376 0.000000 3 H 1.070700 1.817508 0.000000 4 C 1.318572 2.098160 2.092722 0.000000 5 C 2.470154 3.456851 2.719479 1.500893 0.000000 6 H 2.075808 2.426937 3.041708 1.075790 2.206672 7 H 3.344235 4.243153 3.717925 2.152392 1.083416 8 H 2.702092 3.767397 2.556309 2.145238 1.083285 9 C 3.194843 4.078353 3.318687 2.518708 1.598686 10 H 4.143802 5.088866 4.114298 3.445838 2.199045 11 H 3.596378 4.301861 3.977210 2.771456 2.193180 12 C 2.906114 3.663851 2.736382 2.885849 2.518684 13 C 2.569880 2.965192 2.598780 2.906065 3.194782 14 H 3.472598 4.276161 2.968840 3.625617 3.078254 15 H 2.965144 3.144469 2.762679 3.663774 4.078288 16 H 2.598788 2.762739 3.027914 2.736333 3.318613 6 7 8 9 10 6 H 0.000000 7 H 2.441236 0.000000 8 H 3.047944 1.756344 0.000000 9 C 3.078276 2.199045 2.193175 0.000000 10 H 4.016977 2.513130 2.483915 1.083415 0.000000 11 H 2.955066 2.483924 3.066050 1.083285 1.756346 12 C 3.625626 3.445819 2.771427 1.500889 2.152399 13 C 3.472563 4.143742 3.596327 2.470128 3.344226 14 H 4.502078 4.016964 2.955033 2.206678 2.441260 15 H 4.276095 5.088801 4.301806 3.456833 4.243160 16 H 2.968799 4.114216 3.977153 2.719432 3.717889 11 12 13 14 15 11 H 0.000000 12 C 2.145234 0.000000 13 C 2.702057 1.318571 0.000000 14 H 3.047950 1.075789 2.075815 0.000000 15 H 3.767365 2.098164 1.074376 2.426957 0.000000 16 H 2.556245 2.092716 1.070700 3.041709 1.817508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762941 3.8094325 2.3806416 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3983035882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.668899713 A.U. after 10 cycles Convg = 0.9547D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.77D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.06D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019724110 0.000504874 -0.003088184 2 1 0.002988059 0.000514765 -0.000666887 3 1 0.001028356 -0.000319030 0.000108399 4 6 0.002027625 0.000438970 0.000522090 5 6 -0.004203231 -0.001206497 0.000261435 6 1 0.000538631 0.000412578 -0.000163774 7 1 -0.000232046 -0.000068379 -0.000181865 8 1 -0.000273682 -0.000254477 0.000018138 9 6 0.004207561 -0.001198789 -0.000262446 10 1 0.000232284 -0.000068063 0.000181593 11 1 0.000274381 -0.000253714 -0.000018222 12 6 -0.002028008 0.000434085 -0.000520295 13 6 -0.019727266 0.000464651 0.003087922 14 1 -0.000539461 0.000411529 0.000163947 15 1 -0.002989433 0.000509045 0.000666620 16 1 -0.001027881 -0.000321547 -0.000108470 ------------------------------------------------------------------- Cartesian Forces: Max 0.019727266 RMS 0.004253323 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 3.45645 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277722 -1.193913 -0.309350 2 1 0 1.619212 -2.109879 0.136325 3 1 0 0.829959 -1.283650 -1.277960 4 6 0 1.417406 -0.028061 0.289108 5 6 0 0.762173 1.224389 -0.220312 6 1 0 1.871078 0.023486 1.263227 7 1 0 1.238204 2.112779 0.177597 8 1 0 0.804644 1.273057 -1.301786 9 6 0 -0.764507 1.222963 0.220282 10 1 0 -1.242203 2.110447 -0.177649 11 1 0 -0.807076 1.271572 1.301755 12 6 0 -1.417359 -0.030736 -0.289116 13 6 0 -1.275439 -1.196294 0.309385 14 1 0 -1.871115 0.019916 -1.263241 15 1 0 -1.615161 -2.112936 -0.136252 16 1 0 -0.827514 -1.285128 1.278004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074353 0.000000 3 H 1.070864 1.818179 0.000000 4 C 1.317905 2.097149 2.092200 0.000000 5 C 2.474248 3.461077 2.722770 1.502488 0.000000 6 H 2.075362 2.425817 3.041408 1.075817 2.207425 7 H 3.342587 4.240013 3.717666 2.151219 1.083592 8 H 2.700865 3.765095 2.556943 2.144604 1.083401 9 C 3.208192 4.098414 3.327184 2.516057 1.588986 10 H 4.157663 5.108564 4.126068 3.444503 2.191904 11 H 3.608414 4.321956 3.982959 2.768179 2.186654 12 C 2.935448 3.704673 2.756455 2.893137 2.516035 13 C 2.627065 3.040328 2.638180 2.935404 3.208139 14 H 3.506916 4.321712 2.999216 3.636820 3.077769 15 H 3.040286 3.245840 2.823086 3.704605 4.098356 16 H 2.638187 2.823139 3.046336 2.756411 3.327121 6 7 8 9 10 6 H 0.000000 7 H 2.438087 0.000000 8 H 3.045980 1.755472 0.000000 9 C 3.077789 2.191904 2.186649 0.000000 10 H 4.015476 2.505718 2.480824 1.083592 0.000000 11 H 2.954946 2.480832 3.062036 1.083401 1.755473 12 C 3.636829 3.444487 2.768153 1.502485 2.151225 13 C 3.506886 4.157612 3.608367 2.474227 3.342581 14 H 4.515203 4.015464 2.954917 2.207430 2.438106 15 H 4.321654 5.108508 4.321905 3.461062 4.240020 16 H 2.999181 4.125998 3.982909 2.722731 3.717637 11 12 13 14 15 11 H 0.000000 12 C 2.144602 0.000000 13 C 2.700837 1.317904 0.000000 14 H 3.045985 1.075816 2.075368 0.000000 15 H 3.765070 2.097153 1.074353 2.425834 0.000000 16 H 2.556892 2.092196 1.070864 3.041409 1.818179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5842581 3.7455793 2.3584704 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9175319199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.671747239 A.U. after 10 cycles Convg = 0.8817D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-09 7.67D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.89D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 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 0.017418544 0.000609942 -0.002400334 2 1 0.002594756 0.000529144 -0.000547031 3 1 0.001045293 -0.000292580 0.000056730 4 6 0.002651558 0.000477262 0.000281971 5 6 -0.002491890 -0.001352081 -0.000219912 6 1 0.000483228 0.000379204 -0.000133382 7 1 -0.000138812 -0.000060646 -0.000213343 8 1 -0.000202979 -0.000268022 -0.000024112 9 6 0.002496199 -0.001347642 0.000219088 10 1 0.000139015 -0.000060486 0.000213131 11 1 0.000203671 -0.000267457 0.000024047 12 6 -0.002652056 0.000471305 -0.000280557 13 6 -0.017421548 0.000574602 0.002400119 14 1 -0.000484012 0.000378272 0.000133539 15 1 -0.002596135 0.000524212 0.000546854 16 1 -0.001044830 -0.000295028 -0.000056808 ------------------------------------------------------------------- Cartesian Forces: Max 0.017421548 RMS 0.003730888 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 3.77071 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306136 -1.192746 -0.313144 2 1 0 1.670047 -2.102291 0.127793 3 1 0 0.850666 -1.289065 -1.277739 4 6 0 1.422338 -0.027009 0.289486 5 6 0 0.758660 1.221973 -0.220962 6 1 0 1.880736 0.030837 1.261072 7 1 0 1.235854 2.111714 0.172938 8 1 0 0.800917 1.267408 -1.302677 9 6 0 -0.760986 1.220552 0.220931 10 1 0 -1.239849 2.109384 -0.172994 11 1 0 -0.803334 1.265933 1.302645 12 6 0 -1.422292 -0.029695 -0.289491 13 6 0 -1.303858 -1.195185 0.313179 14 1 0 -1.880788 0.027248 -1.261084 15 1 0 -1.666018 -2.105445 -0.127724 16 1 0 -0.848212 -1.290590 1.277782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074303 0.000000 3 H 1.071061 1.818857 0.000000 4 C 1.317425 2.096258 2.091837 0.000000 5 C 2.477720 3.464532 2.725904 1.503656 0.000000 6 H 2.074965 2.424654 3.041175 1.075851 2.207778 7 H 3.340759 4.236555 3.717274 2.149999 1.083748 8 H 2.699404 3.762512 2.557078 2.143983 1.083494 9 C 3.222148 4.118238 3.337905 2.515555 1.582592 10 H 4.172020 5.127980 4.140069 3.444605 2.187199 11 H 3.620185 4.340832 3.990251 2.766190 2.182461 12 C 2.966069 3.745977 2.780105 2.902954 2.515536 13 C 2.684093 3.114694 2.679890 2.966032 3.222102 14 H 3.541675 4.367190 3.032128 3.649363 3.078296 15 H 3.114658 3.345838 2.884911 3.745918 4.118187 16 H 2.679894 2.884955 3.068692 2.780066 3.337850 6 7 8 9 10 6 H 0.000000 7 H 2.435150 0.000000 8 H 3.044327 1.754840 0.000000 9 C 3.078313 2.187199 2.182457 0.000000 10 H 4.014343 2.499756 2.479886 1.083748 0.000000 11 H 2.954898 2.479893 3.059629 1.083493 1.754841 12 C 3.649370 3.444591 2.766167 1.503653 2.150004 13 C 3.541648 4.171976 3.620143 2.477702 3.340755 14 H 4.528835 4.014333 2.954872 2.207781 2.435166 15 H 4.367140 5.127931 4.340785 3.464520 4.236561 16 H 3.032096 4.140010 3.990207 2.725872 3.717251 11 12 13 14 15 11 H 0.000000 12 C 2.143981 0.000000 13 C 2.699383 1.317424 0.000000 14 H 3.044331 1.075851 2.074969 0.000000 15 H 3.762494 2.096261 1.074303 2.424667 0.000000 16 H 2.557038 2.091834 1.071061 3.041176 1.818856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5943400 3.6780382 2.3349670 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3933584975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.674254801 A.U. after 10 cycles Convg = 0.8183D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.77D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 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 0.015344373 0.000676543 -0.001832814 2 1 0.002218449 0.000507714 -0.000431087 3 1 0.001020978 -0.000256849 0.000024095 4 6 0.003016975 0.000504052 0.000107030 5 6 -0.001592746 -0.001431698 -0.000506093 6 1 0.000428338 0.000347189 -0.000106127 7 1 -0.000098295 -0.000052930 -0.000235528 8 1 -0.000171862 -0.000273241 -0.000048074 9 6 0.001596936 -0.001428991 0.000505430 10 1 0.000098465 -0.000052829 0.000235368 11 1 0.000172535 -0.000272790 0.000048025 12 6 -0.003017577 0.000497512 -0.000105941 13 6 -0.015347193 0.000645585 0.001832644 14 1 -0.000429073 0.000346370 0.000106266 15 1 -0.002219750 0.000503529 0.000430980 16 1 -0.001020553 -0.000259165 -0.000024175 ------------------------------------------------------------------- Cartesian Forces: Max 0.015347193 RMS 0.003294346 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 4.08505 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334488 -1.191341 -0.316444 2 1 0 1.719362 -2.094094 0.120480 3 1 0 0.873395 -1.294404 -1.277907 4 6 0 1.428402 -0.025771 0.289633 5 6 0 0.755985 1.219114 -0.222156 6 1 0 1.890353 0.038503 1.259177 7 1 0 1.233796 2.110693 0.167211 8 1 0 0.797103 1.260930 -1.304141 9 6 0 -0.758302 1.217698 0.222123 10 1 0 -1.237788 2.108365 -0.167271 11 1 0 -0.799504 1.259465 1.304107 12 6 0 -1.428358 -0.028469 -0.289637 13 6 0 -1.332215 -1.193837 0.316480 14 1 0 -1.890422 0.034895 -1.259186 15 1 0 -1.715356 -2.097342 -0.120414 16 1 0 -0.870932 -1.295980 1.277949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.071279 1.819520 0.000000 4 C 1.317082 2.095526 2.091565 0.000000 5 C 2.480695 3.467397 2.728767 1.504597 0.000000 6 H 2.074629 2.423600 3.040993 1.075892 2.207936 7 H 3.338785 4.232988 3.716576 2.148798 1.083892 8 H 2.697769 3.759826 2.556606 2.143421 1.083573 9 C 3.236247 4.137284 3.350102 2.516436 1.578116 10 H 4.186516 5.146669 4.155652 3.445558 2.183783 11 H 3.631330 4.357983 3.998454 2.764879 2.179599 12 C 2.997717 3.787234 2.806659 2.914899 2.516420 13 C 2.740786 3.187633 2.723399 2.997684 3.236208 14 H 3.576655 4.412099 3.066932 3.662938 3.079168 15 H 3.187603 3.443157 2.947225 3.787184 4.137240 16 H 2.723402 2.947260 3.094363 2.806624 3.350055 6 7 8 9 10 6 H 0.000000 7 H 2.432576 0.000000 8 H 3.043045 1.754330 0.000000 9 C 3.079181 2.183783 2.179595 0.000000 10 H 4.013022 2.494115 2.480202 1.083892 0.000000 11 H 2.954336 2.480208 3.058122 1.083573 1.754331 12 C 3.662943 3.445546 2.764858 1.504594 2.148802 13 C 3.576631 4.186479 3.631293 2.480681 3.338783 14 H 4.542733 4.013014 2.954314 2.207939 2.432588 15 H 4.412056 5.146628 4.357941 3.467387 4.232994 16 H 3.066902 4.155603 3.998414 2.728742 3.716559 11 12 13 14 15 11 H 0.000000 12 C 2.143420 0.000000 13 C 2.697754 1.317081 0.000000 14 H 3.043048 1.075892 2.074632 0.000000 15 H 3.759813 2.095528 1.074241 2.423610 0.000000 16 H 2.556577 2.091562 1.071279 3.040994 1.819520 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6064586 3.6088378 2.3107821 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8484410462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.676465642 A.U. after 10 cycles Convg = 0.7645D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.78D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 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 0.013489546 0.000717404 -0.001373238 2 1 0.001884190 0.000469930 -0.000328435 3 1 0.000972476 -0.000220766 0.000004587 4 6 0.003139674 0.000524770 -0.000015342 5 6 -0.001122006 -0.001469221 -0.000693668 6 1 0.000372274 0.000318682 -0.000083380 7 1 -0.000082978 -0.000046843 -0.000252751 8 1 -0.000162267 -0.000275047 -0.000062605 9 6 0.001126025 -0.001467420 0.000693143 10 1 0.000083120 -0.000046756 0.000252636 11 1 0.000162918 -0.000274659 0.000062569 12 6 -0.003140375 0.000518108 0.000016160 13 6 -0.013492169 0.000690353 0.001373109 14 1 -0.000372957 0.000317976 0.000083500 15 1 -0.001885372 0.000466401 0.000328378 16 1 -0.000972098 -0.000222913 -0.000004662 ------------------------------------------------------------------- Cartesian Forces: Max 0.013492169 RMS 0.002913450 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 4.39942 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362734 -1.189710 -0.319263 2 1 0 1.766974 -2.085443 0.114450 3 1 0 0.897818 -1.299602 -1.278381 4 6 0 1.435333 -0.024334 0.289581 5 6 0 0.753742 1.215824 -0.223871 6 1 0 1.899715 0.046515 1.257555 7 1 0 1.231747 2.109715 0.160309 8 1 0 0.792857 1.253560 -1.306153 9 6 0 -0.756051 1.214412 0.223838 10 1 0 -1.235736 2.107389 -0.160372 11 1 0 -0.795241 1.252105 1.306118 12 6 0 -1.435290 -0.027047 -0.289583 13 6 0 -1.360467 -1.192262 0.319298 14 1 0 -1.899801 0.042890 -1.257561 15 1 0 -1.762992 -2.088782 -0.114385 16 1 0 -0.895346 -1.301232 1.278422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074177 0.000000 3 H 1.071508 1.820153 0.000000 4 C 1.316838 2.094953 2.091347 0.000000 5 C 2.483257 3.469794 2.731322 1.505388 0.000000 6 H 2.074357 2.422717 3.040855 1.075939 2.207977 7 H 3.336668 4.229412 3.715478 2.147632 1.084031 8 H 2.695975 3.757122 2.555470 2.142932 1.083645 9 C 3.250232 4.155318 3.363363 2.518130 1.574777 10 H 4.200971 5.164459 4.172480 3.446927 2.181042 11 H 3.641590 4.373128 4.007156 2.763712 2.177506 12 C 3.030116 3.828150 2.835580 2.928466 2.518116 13 C 2.797067 3.258929 2.768385 3.030088 3.250199 14 H 3.611626 4.456171 3.103126 3.677130 3.079867 15 H 3.258906 3.537377 3.009586 3.828108 4.155281 16 H 2.768385 3.009612 3.122929 2.835549 3.363324 6 7 8 9 10 6 H 0.000000 7 H 2.430416 0.000000 8 H 3.042152 1.753892 0.000000 9 C 3.079878 2.181042 2.177503 0.000000 10 H 4.011081 2.488235 2.481336 1.084031 0.000000 11 H 2.952726 2.481341 3.057126 1.083645 1.753892 12 C 3.677133 3.446917 2.763695 1.505386 2.147635 13 C 3.611604 4.200940 3.641558 2.483246 3.336666 14 H 4.556550 4.011074 2.952709 2.207979 2.430425 15 H 4.456134 5.164426 4.373091 3.469786 4.229417 16 H 3.103099 4.172440 4.007121 2.731303 3.715466 11 12 13 14 15 11 H 0.000000 12 C 2.142931 0.000000 13 C 2.695965 1.316837 0.000000 14 H 3.042155 1.075939 2.074360 0.000000 15 H 3.757113 2.094955 1.074176 2.422725 0.000000 16 H 2.555448 2.091345 1.071508 3.040856 1.820152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6205443 3.5393600 2.2863884 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2986762194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.678414510 A.U. after 10 cycles Convg = 0.7200D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.78D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011838146 0.000737968 -0.001004846 2 1 0.001596696 0.000427462 -0.000241525 3 1 0.000912232 -0.000188146 -0.000006812 4 6 0.003074683 0.000535522 -0.000099746 5 6 -0.000862548 -0.001470158 -0.000833652 6 1 0.000314464 0.000292689 -0.000064403 7 1 -0.000076336 -0.000042889 -0.000267771 8 1 -0.000162378 -0.000275556 -0.000072082 9 6 0.000866346 -0.001468843 0.000833244 10 1 0.000076458 -0.000042800 0.000267691 11 1 0.000163009 -0.000275201 0.000072057 12 6 -0.003075465 0.000529094 0.000100344 13 6 -0.011840566 0.000714384 0.001004753 14 1 -0.000315092 0.000292097 0.000064501 15 1 -0.001597747 0.000424490 0.000241501 16 1 -0.000911902 -0.000190113 0.000006746 ------------------------------------------------------------------- Cartesian Forces: Max 0.011840566 RMS 0.002574655 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 4.71380 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390849 -1.187865 -0.321619 2 1 0 1.812887 -2.076426 0.109729 3 1 0 0.923743 -1.304650 -1.279117 4 6 0 1.442859 -0.022697 0.289352 5 6 0 0.751708 1.212126 -0.226136 6 1 0 1.908553 0.054889 1.256235 7 1 0 1.229621 2.108769 0.152077 8 1 0 0.787946 1.245209 -1.308737 9 6 0 -0.754007 1.210717 0.226102 10 1 0 -1.233607 2.106446 -0.152141 11 1 0 -0.790312 1.243764 1.308702 12 6 0 -1.442819 -0.025425 -0.289352 13 6 0 -1.388587 -1.190473 0.321654 14 1 0 -1.908657 0.051248 -1.256238 15 1 0 -1.808929 -2.079852 -0.109665 16 1 0 -0.921261 -1.306335 1.279157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074113 0.000000 3 H 1.071742 1.820744 0.000000 4 C 1.316665 2.094514 2.091167 0.000000 5 C 2.485473 3.471812 2.733592 1.506056 0.000000 6 H 2.074145 2.422010 3.040758 1.075989 2.207920 7 H 3.334392 4.225854 3.713934 2.146499 1.084165 8 H 2.694020 3.754439 2.553644 2.142519 1.083713 9 C 3.263985 4.172265 3.377514 2.520225 1.572164 10 H 4.215326 5.181324 4.190442 3.448425 2.178705 11 H 3.650784 4.386097 4.016118 2.762255 2.175903 12 C 3.063002 3.868526 2.866473 2.943136 2.520214 13 C 2.852906 3.328553 2.814672 3.062978 3.263957 14 H 3.646320 4.499195 3.140298 3.691474 3.079982 15 H 3.328535 3.628457 3.071816 3.868492 4.172235 16 H 2.814670 3.071835 3.154173 2.866445 3.377481 6 7 8 9 10 6 H 0.000000 7 H 2.428690 0.000000 8 H 3.041661 1.753507 0.000000 9 C 3.079990 2.178706 2.175900 0.000000 10 H 4.008188 2.481944 2.483167 1.084165 0.000000 11 H 2.949584 2.483172 3.056450 1.083713 1.753508 12 C 3.691475 3.448417 2.762240 1.506055 2.146502 13 C 3.646300 4.215301 3.650756 2.485464 3.334392 14 H 4.569861 4.008183 2.949571 2.207921 2.428696 15 H 4.499164 5.181297 4.386065 3.471807 4.225859 16 H 3.140272 4.190410 4.016088 2.733578 3.713926 11 12 13 14 15 11 H 0.000000 12 C 2.142518 0.000000 13 C 2.694013 1.316665 0.000000 14 H 3.041662 1.075989 2.074147 0.000000 15 H 3.754433 2.094515 1.074113 2.422016 0.000000 16 H 2.553630 2.091166 1.071741 3.040758 1.820744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6364877 3.4705392 2.2621199 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7544605011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.680131355 A.U. after 10 cycles Convg = 0.6647D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.77D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010373491 0.000741974 -0.000712133 2 1 0.001352205 0.000385517 -0.000169449 3 1 0.000848188 -0.000159807 -0.000013419 4 6 0.002882256 0.000533237 -0.000158658 5 6 -0.000709702 -0.001438102 -0.000945546 6 1 0.000255784 0.000267908 -0.000048346 7 1 -0.000071621 -0.000040938 -0.000281082 8 1 -0.000166051 -0.000274903 -0.000077900 9 6 0.000713236 -0.001437051 0.000945239 10 1 0.000071728 -0.000040844 0.000281030 11 1 0.000166661 -0.000274565 0.000077884 12 6 -0.002883087 0.000527281 0.000159081 13 6 -0.010375706 0.000721450 0.000712068 14 1 -0.000256355 0.000267428 0.000048422 15 1 -0.001353125 0.000383010 0.000169445 16 1 -0.000847903 -0.000161596 0.000013365 ------------------------------------------------------------------- Cartesian Forces: Max 0.010375706 RMS 0.002271596 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 5.02819 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418817 -1.185817 -0.323536 2 1 0 1.857162 -2.067093 0.106338 3 1 0 0.951070 -1.309558 -1.280107 4 6 0 1.450733 -0.020864 0.288959 5 6 0 0.749747 1.208051 -0.228995 6 1 0 1.916573 0.063610 1.255252 7 1 0 1.227424 2.107840 0.142354 8 1 0 0.782205 1.235792 -1.311929 9 6 0 -0.752037 1.206644 0.228960 10 1 0 -1.231407 2.105520 -0.142419 11 1 0 -0.784550 1.234358 1.311893 12 6 0 -1.450696 -0.023609 -0.288959 13 6 0 -1.416562 -1.188480 0.323570 14 1 0 -1.916696 0.059953 -1.255254 15 1 0 -1.853228 -2.070603 -0.106275 16 1 0 -0.948579 -1.311301 1.280145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074051 0.000000 3 H 1.071974 1.821288 0.000000 4 C 1.316542 2.094179 2.091020 0.000000 5 C 2.487407 3.473526 2.735640 1.506616 0.000000 6 H 2.073982 2.421452 3.040696 1.076042 2.207763 7 H 3.331945 4.222314 3.711924 2.145400 1.084295 8 H 2.691911 3.751808 2.551144 2.142185 1.083776 9 C 3.277457 4.188115 3.392511 2.522414 1.570056 10 H 4.229585 5.197291 4.209549 3.449851 2.176676 11 H 3.658784 4.396770 4.025215 2.760158 2.174648 12 C 3.096131 3.908198 2.899056 2.958427 2.522406 13 C 2.908285 3.396530 2.862188 3.096111 3.277435 14 H 3.680447 4.540954 3.178091 3.705497 3.079165 15 H 3.396517 3.716479 3.133873 3.908171 4.188091 16 H 2.862185 3.133884 3.188034 2.899030 3.392484 6 7 8 9 10 6 H 0.000000 7 H 2.427416 0.000000 8 H 3.041582 1.753176 0.000000 9 C 3.079169 2.176676 2.174646 0.000000 10 H 4.004081 2.475268 2.485722 1.084295 0.000000 11 H 2.944474 2.485726 3.056005 1.083776 1.753176 12 C 3.705496 3.449845 2.760146 1.506615 2.145402 13 C 3.680428 4.229565 3.658760 2.487401 3.331946 14 H 4.582206 4.004078 2.944465 2.207764 2.427420 15 H 4.540928 5.197270 4.396744 3.473522 4.222318 16 H 3.178065 4.209523 4.025189 2.735629 3.711919 11 12 13 14 15 11 H 0.000000 12 C 2.142185 0.000000 13 C 2.691907 1.316542 0.000000 14 H 3.041583 1.076041 2.073983 0.000000 15 H 3.751805 2.094180 1.074051 2.421456 0.000000 16 H 2.551136 2.091019 1.071974 3.040697 1.821288 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6541420 3.4030267 2.2382173 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2226392651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.681642777 A.U. after 10 cycles Convg = 0.6462D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.15D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.75D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 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 0.009078461 0.000733634 -0.000482204 2 1 0.001144898 0.000346068 -0.000110472 3 1 0.000784754 -0.000135252 -0.000017013 4 6 0.002613886 0.000517506 -0.000200975 5 6 -0.000614476 -0.001379263 -0.001033523 6 1 0.000198081 0.000243551 -0.000034917 7 1 -0.000067126 -0.000040802 -0.000291831 8 1 -0.000170113 -0.000272466 -0.000080117 9 6 0.000617715 -0.001378351 0.001033302 10 1 0.000067224 -0.000040706 0.000291800 11 1 0.000170700 -0.000272136 0.000080107 12 6 -0.002614728 0.000512159 0.000201261 13 6 -0.009080476 0.000715801 0.000482161 14 1 -0.000198592 0.000243181 0.000034972 15 1 -0.001145696 0.000343950 0.000110477 16 1 -0.000784511 -0.000136873 0.000016972 ------------------------------------------------------------------- Cartesian Forces: Max 0.009080476 RMS 0.002000639 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 5.34259 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446623 -1.183575 -0.325040 2 1 0 1.899863 -2.057480 0.104289 3 1 0 0.979755 -1.314334 -1.281363 4 6 0 1.458734 -0.018851 0.288407 5 6 0 0.747771 1.203635 -0.232485 6 1 0 1.923489 0.072633 1.254647 7 1 0 1.225187 2.106911 0.131019 8 1 0 0.775521 1.225252 -1.315750 9 6 0 -0.750050 1.202232 0.232449 10 1 0 -1.229168 2.104594 -0.131085 11 1 0 -0.777844 1.223831 1.315714 12 6 0 -1.458701 -0.021612 -0.288406 13 6 0 -1.444374 -1.186293 0.325075 14 1 0 -1.923631 0.068963 -1.254647 15 1 0 -1.895953 -2.061071 -0.104226 16 1 0 -0.977255 -1.316135 1.281400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073992 0.000000 3 H 1.072202 1.821783 0.000000 4 C 1.316452 2.093920 2.090903 0.000000 5 C 2.489124 3.474997 2.737541 1.507074 0.000000 6 H 2.073854 2.421005 3.040667 1.076097 2.207496 7 H 3.329313 4.218775 3.709445 2.144337 1.084421 8 H 2.689672 3.749265 2.548017 2.141937 1.083837 9 C 3.290630 4.202878 3.408366 2.524461 1.568322 10 H 4.243764 5.212398 4.229840 3.451060 2.174924 11 H 3.665506 4.405073 4.034383 2.757154 2.173667 12 C 3.129283 3.947014 2.933115 2.973912 2.524455 13 C 2.963195 3.462894 2.910917 3.129266 3.290612 14 H 3.713709 4.581219 3.216189 3.718752 3.077122 15 H 3.462885 3.801540 3.195772 3.946992 4.202860 16 H 2.910912 3.195777 3.224538 2.933092 3.408343 6 7 8 9 10 6 H 0.000000 7 H 2.426614 0.000000 8 H 3.041924 1.752902 0.000000 9 C 3.077124 2.174924 2.173665 0.000000 10 H 3.998545 2.468311 2.489066 1.084421 0.000000 11 H 2.937037 2.489069 3.055740 1.083836 1.752902 12 C 3.718750 3.451055 2.757146 1.507073 2.144339 13 C 3.713691 4.243749 3.665487 2.489119 3.329314 14 H 4.593136 3.998544 2.937032 2.207497 2.426616 15 H 4.581197 5.212382 4.405052 3.474995 4.218778 16 H 3.216164 4.229820 4.034360 2.737534 3.709443 11 12 13 14 15 11 H 0.000000 12 C 2.141937 0.000000 13 C 2.689670 1.316452 0.000000 14 H 3.041924 1.076097 2.073855 0.000000 15 H 3.749264 2.093921 1.073992 2.421007 0.000000 16 H 2.548013 2.090902 1.072202 3.040667 1.821783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6733513 3.3372853 2.2148604 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7079484996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.682972667 A.U. after 10 cycles Convg = 0.6118D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-09 5.74D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.71D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 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 0.007936046 0.000717265 -0.000304812 2 1 0.000969272 0.000309861 -0.000063134 3 1 0.000723919 -0.000113609 -0.000018320 4 6 0.002309608 0.000489504 -0.000231976 5 6 -0.000551849 -0.001301181 -0.001095852 6 1 0.000143589 0.000219293 -0.000024295 7 1 -0.000062954 -0.000042358 -0.000298742 8 1 -0.000172688 -0.000267566 -0.000078427 9 6 0.000554779 -0.001300339 0.001095703 10 1 0.000063048 -0.000042260 0.000298726 11 1 0.000173249 -0.000267241 0.000078422 12 6 -0.002310427 0.000484825 0.000232158 13 6 -0.007937876 0.000701788 0.000304784 14 1 -0.000144039 0.000219025 0.000024330 15 1 -0.000969961 0.000308068 0.000063142 16 1 -0.000723716 -0.000115076 0.000018292 ------------------------------------------------------------------- Cartesian Forces: Max 0.007937876 RMS 0.001759105 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 5.65698 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474252 -1.181146 -0.326167 2 1 0 1.941053 -2.047614 0.103566 3 1 0 1.009766 -1.318967 -1.282905 4 6 0 1.466677 -0.016680 0.287697 5 6 0 0.745718 1.198916 -0.236622 6 1 0 1.929060 0.081890 1.254443 7 1 0 1.222937 2.105958 0.118018 8 1 0 0.767836 1.213576 -1.320192 9 6 0 -0.747987 1.197516 0.236586 10 1 0 -1.226915 2.103645 -0.118085 11 1 0 -0.770134 1.212169 1.320155 12 6 0 -1.466647 -0.019456 -0.287695 13 6 0 -1.472009 -1.183917 0.326202 14 1 0 -1.929220 0.078210 -1.254442 15 1 0 -1.937167 -2.051282 -0.103503 16 1 0 -1.007258 -1.320829 1.282942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073937 0.000000 3 H 1.072423 1.822230 0.000000 4 C 1.316384 2.093712 2.090816 0.000000 5 C 2.490678 3.476279 2.739374 1.507437 0.000000 6 H 2.073750 2.420630 3.040665 1.076156 2.207107 7 H 3.326487 4.215218 3.706500 2.143313 1.084543 8 H 2.687341 3.746849 2.544346 2.141778 1.083894 9 C 3.303494 4.216575 3.425090 2.526187 1.566870 10 H 4.257869 5.226672 4.251332 3.451938 2.173446 11 H 3.670913 4.410988 4.043590 2.753065 2.172910 12 C 3.162260 3.984838 2.968467 2.989227 2.526183 13 C 3.017622 3.527680 2.960856 3.162246 3.303479 14 H 3.745837 4.619776 3.254313 3.730860 3.073635 15 H 3.527675 3.883746 3.257558 3.984821 4.216560 16 H 2.960850 3.257558 3.263734 2.968446 3.425072 6 7 8 9 10 6 H 0.000000 7 H 2.426298 0.000000 8 H 3.042680 1.752687 0.000000 9 C 3.073635 2.173446 2.172909 0.000000 10 H 3.991429 2.461204 2.493254 1.084543 0.000000 11 H 2.927028 2.493256 3.055615 1.083894 1.752687 12 C 3.730857 3.451935 2.753058 1.507437 2.143314 13 C 3.745820 4.257857 3.670897 2.490675 3.326488 14 H 4.602265 3.991429 2.927027 2.207108 2.426299 15 H 4.619757 5.226660 4.410971 3.476277 4.215221 16 H 3.254288 4.251316 4.043571 2.739369 3.706500 11 12 13 14 15 11 H 0.000000 12 C 2.141779 0.000000 13 C 2.687341 1.316384 0.000000 14 H 3.042679 1.076156 2.073751 0.000000 15 H 3.746850 2.093712 1.073937 2.420632 0.000000 16 H 2.544345 2.090816 1.072423 3.040665 1.822230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939763 3.2736315 2.1921813 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2137283842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.684142452 A.U. after 10 cycles Convg = 0.5579D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.32D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-15 1.66D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 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 0.006929901 0.000696450 -0.000171915 2 1 0.000820621 0.000277214 -0.000026432 3 1 0.000666191 -0.000094050 -0.000017527 4 6 0.001999148 0.000450916 -0.000254168 5 6 -0.000507172 -0.001210882 -0.001129257 6 1 0.000094454 0.000195081 -0.000016802 7 1 -0.000059551 -0.000045434 -0.000300606 8 1 -0.000172521 -0.000259681 -0.000072664 9 6 0.000509795 -0.001210074 0.001129167 10 1 0.000059646 -0.000045335 0.000300600 11 1 0.000173051 -0.000259361 0.000072662 12 6 -0.001999915 0.000446904 0.000254274 13 6 -0.006931564 0.000683030 0.000171898 14 1 -0.000094844 0.000194905 0.000016821 15 1 -0.000821216 0.000275694 0.000026439 16 1 -0.000666025 -0.000095376 0.000017510 ------------------------------------------------------------------- Cartesian Forces: Max 0.006931564 RMS 0.001544524 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 5.97138 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501686 -1.178527 -0.326960 2 1 0 1.980810 -2.037512 0.104106 3 1 0 1.041056 -1.323426 -1.284753 4 6 0 1.474419 -0.014380 0.286830 5 6 0 0.743549 1.193930 -0.241388 6 1 0 1.933126 0.091291 1.254646 7 1 0 1.220684 2.104948 0.103391 8 1 0 0.759157 1.200801 -1.325203 9 6 0 -0.745808 1.192533 0.241352 10 1 0 -1.224661 2.102638 -0.103458 11 1 0 -0.761430 1.199411 1.325167 12 6 0 -1.474393 -0.017172 -0.286828 13 6 0 -1.499449 -1.181351 0.326994 14 1 0 -1.933305 0.087603 -1.254644 15 1 0 -1.976946 -2.041255 -0.104044 16 1 0 -1.038539 -1.325349 1.284789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073886 0.000000 3 H 1.072634 1.822631 0.000000 4 C 1.316328 2.093533 2.090760 0.000000 5 C 2.492117 3.477412 2.741204 1.507712 0.000000 6 H 2.073658 2.420293 3.040684 1.076219 2.206586 7 H 3.323458 4.211623 3.703101 2.142331 1.084659 8 H 2.684966 3.744600 2.540241 2.141709 1.083949 9 C 3.316042 4.229240 3.442662 2.527472 1.565639 10 H 4.271881 5.240130 4.273973 3.452408 2.172240 11 H 3.675024 4.414582 4.052818 2.747808 2.172345 12 C 3.194903 4.021570 3.004935 3.004094 2.527469 13 C 3.071559 3.590946 3.011989 3.194891 3.316031 14 H 3.776619 4.656459 3.292223 3.741541 3.068582 15 H 3.590943 3.963227 3.319290 4.021557 4.229229 16 H 3.011982 3.319285 3.305641 3.004916 3.442647 6 7 8 9 10 6 H 0.000000 7 H 2.426474 0.000000 8 H 3.043820 1.752533 0.000000 9 C 3.068581 2.172240 2.172345 0.000000 10 H 3.982660 2.454079 2.498300 1.084659 0.000000 11 H 2.914367 2.498301 3.055592 1.083949 1.752533 12 C 3.741536 3.452406 2.747803 1.507712 2.142332 13 C 3.776603 4.271872 3.675011 2.492115 3.323460 14 H 4.609321 3.982662 2.914368 2.206587 2.426474 15 H 4.656442 5.240121 4.414568 3.477410 4.211625 16 H 3.292199 4.273960 4.052802 2.741201 3.703102 11 12 13 14 15 11 H 0.000000 12 C 2.141709 0.000000 13 C 2.684967 1.316328 0.000000 14 H 3.043819 1.076219 2.073658 0.000000 15 H 3.744601 2.093534 1.073886 2.420294 0.000000 16 H 2.540243 2.090760 1.072634 3.040684 1.822631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7159113 3.2122468 2.1702646 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7420980413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.685171092 A.U. after 10 cycles Convg = 0.4761D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.56D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-10 4.90D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-15 1.60D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006044546 0.000673650 -0.000077066 2 1 0.000694930 0.000248210 0.000000398 3 1 0.000611294 -0.000075956 -0.000014731 4 6 0.001703508 0.000403482 -0.000268421 5 6 -0.000470918 -0.001114008 -0.001130952 6 1 0.000052394 0.000170995 -0.000012606 7 1 -0.000057187 -0.000049695 -0.000296473 8 1 -0.000168773 -0.000248472 -0.000063054 9 6 0.000473250 -0.001113223 0.001130907 10 1 0.000057286 -0.000049594 0.000296473 11 1 0.000169270 -0.000248161 0.000063055 12 6 -0.001704200 0.000400094 0.000268473 13 6 -0.006046065 0.000662018 0.000077055 14 1 -0.000052728 0.000170896 0.000012613 15 1 -0.000695446 0.000246918 -0.000000394 16 1 -0.000611162 -0.000077154 0.000014723 ------------------------------------------------------------------- Cartesian Forces: Max 0.006046065 RMS 0.001354323 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 6.28577 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528920 -1.175713 -0.327477 2 1 0 2.019237 -2.027184 0.105785 3 1 0 1.073547 -1.327653 -1.286915 4 6 0 1.481864 -0.011990 0.285811 5 6 0 0.741246 1.188707 -0.246721 6 1 0 1.935633 0.100725 1.255233 7 1 0 1.218421 2.103840 0.087286 8 1 0 0.749567 1.187024 -1.330689 9 6 0 -0.743494 1.187314 0.246685 10 1 0 -1.222395 2.101534 -0.087353 11 1 0 -0.751812 1.185652 1.330652 12 6 0 -1.481842 -0.014796 -0.285810 13 6 0 -1.526689 -1.178589 0.327512 14 1 0 -1.935830 0.097031 -1.255231 15 1 0 -2.015395 -2.031001 -0.105723 16 1 0 -1.071023 -1.329639 1.286951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073839 0.000000 3 H 1.072834 1.822989 0.000000 4 C 1.316278 2.093368 2.090732 0.000000 5 C 2.493478 3.478430 2.743081 1.507905 0.000000 6 H 2.073566 2.419962 3.040719 1.076285 2.205931 7 H 3.320226 4.207970 3.699265 2.141390 1.084770 8 H 2.682602 3.742547 2.535840 2.141721 1.084001 9 C 3.328276 4.240936 3.461015 2.528256 1.564579 10 H 4.285760 5.252790 4.297630 3.452427 2.171299 11 H 3.677930 4.416031 4.062056 2.741413 2.171944 12 C 3.227096 4.057167 3.042337 3.018329 2.528255 13 C 3.125022 3.652789 3.064281 3.227086 3.328268 14 H 3.805929 4.691184 3.329726 3.750644 3.061958 15 H 3.652788 4.040174 3.381046 4.057157 4.240928 16 H 3.064274 3.381040 3.350219 3.042320 3.461003 6 7 8 9 10 6 H 0.000000 7 H 2.427131 0.000000 8 H 3.045290 1.752435 0.000000 9 C 3.061955 2.171299 2.171944 0.000000 10 H 3.972268 2.447057 2.504166 1.084770 0.000000 11 H 2.899157 2.504166 3.055630 1.084001 1.752435 12 C 3.750639 3.452426 2.741410 1.507905 2.141390 13 C 3.805914 4.285753 3.677920 2.493477 3.320228 14 H 4.614181 3.972270 2.899161 2.205931 2.427130 15 H 4.691170 5.252783 4.416021 3.478430 4.207972 16 H 3.329703 4.297619 4.062042 2.743079 3.699267 11 12 13 14 15 11 H 0.000000 12 C 2.141721 0.000000 13 C 2.682603 1.316278 0.000000 14 H 3.045289 1.076285 2.073567 0.000000 15 H 3.742548 2.093368 1.073839 2.419963 0.000000 16 H 2.535842 2.090732 1.072834 3.040719 1.822988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7390949 3.1531750 2.1491409 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2938598161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.686074998 A.U. after 9 cycles Convg = 0.7998D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.48D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-15 1.54D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 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 0.005265305 0.000650227 -0.000014809 2 1 0.000588707 0.000222707 0.000018154 3 1 0.000558631 -0.000058944 -0.000010223 4 6 0.001436140 0.000348904 -0.000274910 5 6 -0.000436679 -0.001014692 -0.001099754 6 1 0.000018503 0.000147177 -0.000011512 7 1 -0.000055801 -0.000054587 -0.000285773 8 1 -0.000161007 -0.000233807 -0.000050343 9 6 0.000438740 -0.001013933 0.001099741 10 1 0.000055908 -0.000054485 0.000285777 11 1 0.000161467 -0.000233511 0.000050345 12 6 -0.001436739 0.000346072 0.000274926 13 6 -0.005266705 0.000640150 0.000014801 14 1 -0.000018783 0.000147141 0.000011512 15 1 -0.000589156 0.000221608 -0.000018153 16 1 -0.000558533 -0.000060025 0.000010221 ------------------------------------------------------------------- Cartesian Forces: Max 0.005266705 RMS 0.001185715 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 6.60017 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555963 -1.172688 -0.327795 2 1 0 2.056483 -2.016635 0.108409 3 1 0 1.107135 -1.331569 -1.289398 4 6 0 1.488970 -0.009556 0.284653 5 6 0 0.738813 1.183276 -0.252519 6 1 0 1.936633 0.110062 1.256160 7 1 0 1.216122 2.102587 0.069961 8 1 0 0.739224 1.172398 -1.336512 9 6 0 -0.741050 1.181888 0.252483 10 1 0 -1.220094 2.100285 -0.070028 11 1 0 -0.741441 1.171045 1.336476 12 6 0 -1.488952 -0.012377 -0.284652 13 6 0 -1.553739 -1.175616 0.327830 14 1 0 -1.936848 0.106367 -1.256159 15 1 0 -2.052663 -2.020522 -0.108347 16 1 0 -1.104604 -1.333620 1.289434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073798 0.000000 3 H 1.073020 1.823305 0.000000 4 C 1.316228 2.093203 2.090730 0.000000 5 C 2.494788 3.479362 2.745037 1.508025 0.000000 6 H 2.073468 2.419615 3.040762 1.076354 2.205148 7 H 3.316794 4.204245 3.695019 2.140487 1.084873 8 H 2.680299 3.740709 2.531290 2.141801 1.084047 9 C 3.340212 4.251764 3.480036 2.528549 1.563656 10 H 4.299452 5.264677 4.322092 3.451993 2.170604 11 H 3.679802 4.415634 4.071305 2.734022 2.171683 12 C 3.258787 4.091657 3.080495 3.031853 2.528548 13 C 3.178065 3.713376 3.117691 3.258778 3.340205 14 H 3.833741 4.723968 3.366689 3.758160 3.053880 15 H 3.713376 4.114861 3.442943 4.091649 4.251758 16 H 3.117683 3.442935 3.397377 3.080480 3.480025 6 7 8 9 10 6 H 0.000000 7 H 2.428242 0.000000 8 H 3.047014 1.752384 0.000000 9 C 3.053877 2.170604 2.171682 0.000000 10 H 3.960390 2.440236 2.510753 1.084873 0.000000 11 H 2.881703 2.510753 3.055689 1.084047 1.752384 12 C 3.758155 3.451992 2.734021 1.508025 2.140488 13 C 3.833727 4.299446 3.679794 2.494788 3.316796 14 H 4.616884 3.960392 2.881708 2.205148 2.428241 15 H 4.723955 5.264672 4.415627 3.479361 4.204247 16 H 3.366668 4.322083 4.071293 2.745036 3.695021 11 12 13 14 15 11 H 0.000000 12 C 2.141802 0.000000 13 C 2.680301 1.316228 0.000000 14 H 3.047014 1.076354 2.073468 0.000000 15 H 3.740710 2.093203 1.073798 2.419616 0.000000 16 H 2.531293 2.090730 1.073020 3.040762 1.823305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7635142 3.0963229 2.1287819 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8683766277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.686868003 A.U. after 9 cycles Convg = 0.6147D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-10 4.38D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-15 1.46D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 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 0.004578265 0.000626776 0.000019784 2 1 0.000498779 0.000200316 0.000027875 3 1 0.000507674 -0.000042807 -0.000004607 4 6 0.001203894 0.000288795 -0.000273719 5 6 -0.000400273 -0.000915774 -0.001036819 6 1 -0.000006929 0.000123779 -0.000012887 7 1 -0.000055030 -0.000059347 -0.000268427 8 1 -0.000149220 -0.000215798 -0.000035746 9 6 0.000402090 -0.000915056 0.001036827 10 1 0.000055144 -0.000059244 0.000268433 11 1 0.000149638 -0.000215523 0.000035748 12 6 -0.001204387 0.000286439 0.000273713 13 6 -0.004579566 0.000618052 -0.000019790 14 1 0.000006700 0.000123789 0.000012883 15 1 -0.000499174 0.000199381 -0.000027877 16 1 -0.000507606 -0.000043779 0.000004608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004579566 RMS 0.001035804 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 = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 6.91458 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582851 -1.169431 -0.328009 2 1 0 2.092735 -2.005862 0.111722 3 1 0 1.141707 -1.335069 -1.292215 4 6 0 1.495740 -0.007134 0.283378 5 6 0 0.736272 1.177661 -0.258640 6 1 0 1.936272 0.119158 1.257375 7 1 0 1.213753 2.101139 0.051776 8 1 0 0.728356 1.157125 -1.342505 9 6 0 -0.738498 1.176277 0.258604 10 1 0 -1.217722 2.098842 -0.051843 11 1 0 -0.730544 1.155791 1.342469 12 6 0 -1.495727 -0.009967 -0.283376 13 6 0 -1.580633 -1.172411 0.328044 14 1 0 -1.936503 0.115463 -1.257374 15 1 0 -2.088936 -2.009817 -0.111660 16 1 0 -1.139170 -1.337186 1.292252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073760 0.000000 3 H 1.073190 1.823584 0.000000 4 C 1.316176 2.093032 2.090752 0.000000 5 C 2.496067 3.480227 2.747083 1.508083 0.000000 6 H 2.073358 2.419237 3.040809 1.076424 2.204253 7 H 3.313171 4.200435 3.690396 2.139619 1.084969 8 H 2.678101 3.739089 2.526740 2.141931 1.084089 9 C 3.351883 4.261861 3.499581 2.528417 1.562846 10 H 4.312898 5.275838 4.347088 3.451142 2.170122 11 H 3.680890 4.413807 4.080597 2.725878 2.171538 12 C 3.289983 4.125137 3.119248 3.044683 2.528417 13 C 3.230796 3.772939 3.172197 3.289976 3.351878 14 H 3.860120 4.754914 3.403033 3.764205 3.044579 15 H 3.772940 4.187635 3.505146 4.125130 4.261856 16 H 3.172189 3.505138 3.447010 3.119234 3.499572 6 7 8 9 10 6 H 0.000000 7 H 2.429764 0.000000 8 H 3.048903 1.752368 0.000000 9 C 3.044575 2.170122 2.171538 0.000000 10 H 3.947262 2.433684 2.517908 1.084969 0.000000 11 H 2.862474 2.517908 3.055729 1.084089 1.752368 12 C 3.764200 3.451142 2.725877 1.508083 2.139619 13 C 3.860107 4.312893 3.680883 2.496067 3.313172 14 H 4.617614 3.947265 2.862479 2.204253 2.429762 15 H 4.754902 5.275834 4.413801 3.480227 4.200437 16 H 3.403013 4.347080 4.080587 2.747083 3.690399 11 12 13 14 15 11 H 0.000000 12 C 2.141932 0.000000 13 C 2.678103 1.316176 0.000000 14 H 3.048903 1.076424 2.073358 0.000000 15 H 3.739091 2.093032 1.073760 2.419237 0.000000 16 H 2.526743 2.090752 1.073190 3.040809 1.823584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7892030 3.0414764 2.1091037 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4636103121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.687561543 A.U. after 9 cycles Convg = 0.5260D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 1.48D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 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 0.003970360 0.000603448 0.000031422 2 1 0.000422399 0.000180467 0.000030850 3 1 0.000458020 -0.000027461 0.000001333 4 6 0.001007898 0.000224753 -0.000265086 5 6 -0.000359584 -0.000819051 -0.000945781 6 1 -0.000024333 0.000100943 -0.000015814 7 1 -0.000054278 -0.000063160 -0.000244946 8 1 -0.000133838 -0.000194881 -0.000020780 9 6 0.000361182 -0.000818391 0.000945801 10 1 0.000054398 -0.000063057 0.000244952 11 1 0.000134212 -0.000194635 0.000020783 12 6 -0.001008277 0.000222792 0.000265070 13 6 -0.003971579 0.000595907 -0.000031429 14 1 0.000024150 0.000100986 0.000015809 15 1 -0.000422748 0.000179672 -0.000030853 16 1 -0.000457981 -0.000028332 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.003971579 RMS 0.000901787 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 = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 7.22900 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609639 -1.165915 -0.328237 2 1 0 2.128209 -1.994859 0.115414 3 1 0 1.177158 -1.338017 -1.295403 4 6 0 1.502215 -0.004784 0.282016 5 6 0 0.733667 1.171882 -0.264913 6 1 0 1.934747 0.127842 1.258831 7 1 0 1.211282 2.099449 0.033168 8 1 0 0.717248 1.141445 -1.348485 9 6 0 -0.735882 1.170503 0.264877 10 1 0 -1.215248 2.097157 -0.033234 11 1 0 -0.719406 1.140132 1.348450 12 6 0 -1.502206 -0.007630 -0.282014 13 6 0 -1.607429 -1.168945 0.328272 14 1 0 -1.934994 0.124150 -1.258830 15 1 0 -2.124432 -1.998882 -0.115353 16 1 0 -1.174617 -1.340201 1.295440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073727 0.000000 3 H 1.073345 1.823827 0.000000 4 C 1.316120 2.092851 2.090795 0.000000 5 C 2.497325 3.481041 2.749216 1.508092 0.000000 6 H 2.073231 2.418820 3.040854 1.076495 2.203272 7 H 3.309366 4.196532 3.685436 2.138776 1.085057 8 H 2.676038 3.737675 2.522313 2.142090 1.084124 9 C 3.363347 4.271402 3.519498 2.527978 1.562131 10 H 4.326043 5.286340 4.372310 3.449948 2.169810 11 H 3.681519 4.411061 4.090004 2.717299 2.171490 12 C 3.320744 4.157757 3.158461 3.056908 2.527977 13 C 3.283373 3.831766 3.227821 3.320738 3.363342 14 H 3.885190 4.784179 3.438715 3.768984 3.034364 15 H 3.831767 4.258900 3.567879 4.157751 4.271398 16 H 3.227814 3.567870 3.499046 3.158449 3.519490 6 7 8 9 10 6 H 0.000000 7 H 2.431642 0.000000 8 H 3.050867 1.752371 0.000000 9 C 3.034360 2.169810 2.171490 0.000000 10 H 3.933204 2.427439 2.525433 1.085057 0.000000 11 H 2.842057 2.525433 3.055721 1.084124 1.752371 12 C 3.768979 3.449948 2.717299 1.508092 2.138777 13 C 3.885178 4.326040 3.681513 2.497325 3.309368 14 H 4.616658 3.933207 2.842062 2.203272 2.431641 15 H 4.784169 5.286337 4.411056 3.481041 4.196533 16 H 3.438697 4.372304 4.089995 2.749215 3.685438 11 12 13 14 15 11 H 0.000000 12 C 2.142090 0.000000 13 C 2.676039 1.316120 0.000000 14 H 3.050866 1.076495 2.073231 0.000000 15 H 3.737676 2.092851 1.073727 2.418820 0.000000 16 H 2.522316 2.090795 1.073345 3.040854 1.823827 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8162353 2.9883358 2.0899810 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0764090013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.688165043 A.U. after 9 cycles Convg = 0.5080D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-10 4.35D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-15 1.51D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 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 0.003429716 0.000580291 0.000024782 2 1 0.000357072 0.000162485 0.000028610 3 1 0.000409662 -0.000012856 0.000006786 4 6 0.000844997 0.000158262 -0.000249636 5 6 -0.000314156 -0.000725620 -0.000832702 6 1 -0.000034891 0.000078787 -0.000019273 7 1 -0.000052897 -0.000065260 -0.000216433 8 1 -0.000115703 -0.000171777 -0.000006991 9 6 0.000315554 -0.000725034 0.000832727 10 1 0.000053021 -0.000065158 0.000216439 11 1 0.000116031 -0.000171564 0.000006994 12 6 -0.000845257 0.000156625 0.000249616 13 6 -0.003430868 0.000573792 -0.000024789 14 1 0.000034751 0.000078849 0.000019268 15 1 -0.000357384 0.000161811 -0.000028614 16 1 -0.000409650 -0.000013632 -0.000006784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003430868 RMS 0.000781236 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 = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 7.54343 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636404 -1.162101 -0.328617 2 1 0 2.163120 -1.983630 0.119138 3 1 0 1.213421 -1.340238 -1.299041 4 6 0 1.508448 -0.002581 0.280613 5 6 0 0.731056 1.165959 -0.271151 6 1 0 1.932253 0.135913 1.260511 7 1 0 1.208687 2.097476 0.014626 8 1 0 0.706222 1.125624 -1.354267 9 6 0 -0.733260 1.164585 0.271115 10 1 0 -1.212649 2.095189 -0.014692 11 1 0 -0.708349 1.124332 1.354232 12 6 0 -1.508443 -0.005439 -0.280612 13 6 0 -1.634201 -1.165182 0.328652 14 1 0 -1.932515 0.132225 -1.260511 15 1 0 -2.159365 -1.987719 -0.119077 16 1 0 -1.210877 -1.342491 1.299078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073697 0.000000 3 H 1.073485 1.824037 0.000000 4 C 1.316063 2.092660 2.090855 0.000000 5 C 2.498563 3.481816 2.751410 1.508067 0.000000 6 H 2.073089 2.418367 3.040896 1.076564 2.202239 7 H 3.305389 4.192528 3.680166 2.137953 1.085138 8 H 2.674113 3.736433 2.518090 2.142253 1.084152 9 C 3.374678 4.280581 3.539646 2.527374 1.561498 10 H 4.338847 5.296272 4.397446 3.448509 2.169615 11 H 3.682068 4.407973 4.099654 2.708650 2.171518 12 C 3.351154 4.189680 3.198036 3.068651 2.527374 13 C 3.335996 3.890167 3.284658 3.351148 3.374674 14 H 3.909078 4.811912 3.473694 3.772727 3.023582 15 H 3.890168 4.329046 3.631423 4.189675 4.280577 16 H 3.284652 3.631415 3.553512 3.198024 3.539639 6 7 8 9 10 6 H 0.000000 7 H 2.433825 0.000000 8 H 3.052826 1.752380 0.000000 9 C 3.023579 2.169615 2.171518 0.000000 10 H 3.918586 2.421515 2.533098 1.085138 0.000000 11 H 2.821088 2.533098 3.055648 1.084152 1.752380 12 C 3.772722 3.448509 2.708649 1.508067 2.137953 13 C 3.909067 4.338843 3.682063 2.498563 3.305391 14 H 4.614325 3.918588 2.821093 2.202239 2.433824 15 H 4.811903 5.296269 4.407969 3.481816 4.192529 16 H 3.473678 4.397440 4.099647 2.751410 3.680168 11 12 13 14 15 11 H 0.000000 12 C 2.142253 0.000000 13 C 2.674115 1.316063 0.000000 14 H 3.052825 1.076564 2.073089 0.000000 15 H 3.736435 2.092660 1.073697 2.418367 0.000000 16 H 2.518093 2.090855 1.073485 3.040896 1.824037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8447092 2.9365690 2.0712709 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7030356436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.688686487 A.U. after 9 cycles Convg = 0.5348D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-15 1.54D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 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 0.002946104 0.000557492 0.000004556 2 1 0.000300689 0.000145692 0.000022821 3 1 0.000362975 0.000001074 0.000011192 4 6 0.000709183 0.000090646 -0.000228434 5 6 -0.000265024 -0.000636091 -0.000705396 6 1 -0.000040326 0.000057380 -0.000022446 7 1 -0.000050321 -0.000065091 -0.000184484 8 1 -0.000095964 -0.000147426 0.000004305 9 6 0.000266242 -0.000635592 0.000705422 10 1 0.000050444 -0.000064994 0.000184489 11 1 0.000096245 -0.000147249 -0.000004302 12 6 -0.000709322 0.000089275 0.000228416 13 6 -0.002947196 0.000551919 -0.000004565 14 1 0.000040228 0.000057452 0.000022443 15 1 -0.000300967 0.000145123 -0.000022825 16 1 -0.000362988 0.000000389 -0.000011192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947196 RMS 0.000672293 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 = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 7.85785 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.663222 -1.157944 -0.329314 2 1 0 2.197644 -1.972193 0.122520 3 1 0 1.250487 -1.341503 -1.303272 4 6 0 1.514481 -0.000611 0.279228 5 6 0 0.728511 1.159914 -0.277155 6 1 0 1.928915 0.143115 1.262449 7 1 0 1.205974 2.095186 -0.003329 8 1 0 0.695623 1.109946 -1.359678 9 6 0 -0.730703 1.158545 0.277120 10 1 0 -1.209931 2.092904 0.003263 11 1 0 -0.697720 1.108673 1.359644 12 6 0 -1.514480 -0.003480 -0.279227 13 6 0 -1.661027 -1.161075 0.329349 14 1 0 -1.929189 0.139433 -1.262450 15 1 0 -2.193910 -1.976347 -0.122460 16 1 0 -1.247941 -1.343826 1.303310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073668 0.000000 3 H 1.073610 1.824215 0.000000 4 C 1.316004 2.092464 2.090931 0.000000 5 C 2.499774 3.482555 2.753627 1.508022 0.000000 6 H 2.072935 2.417888 3.040934 1.076632 2.201189 7 H 3.301241 4.188415 3.674597 2.137142 1.085212 8 H 2.672306 3.735313 2.514092 2.142400 1.084174 9 C 3.385964 4.289596 3.559914 2.526756 1.560938 10 H 4.351279 5.305733 4.422199 3.446938 2.169484 11 H 3.682958 4.405150 4.109744 2.700305 2.171606 12 C 3.381284 4.221030 3.237902 3.080014 2.526756 13 C 3.388876 3.948422 3.342891 3.381279 3.385961 14 H 3.931838 4.838167 3.507874 3.775613 3.012566 15 H 3.948423 4.398384 3.696108 4.221026 4.289593 16 H 3.342886 3.696102 3.610598 3.237893 3.559908 6 7 8 9 10 6 H 0.000000 7 H 2.436271 0.000000 8 H 3.054721 1.752381 0.000000 9 C 3.012563 2.169484 2.171606 0.000000 10 H 3.903791 2.415915 2.540660 1.085212 0.000000 11 H 2.800172 2.540659 3.055506 1.084174 1.752381 12 C 3.775609 3.446938 2.700304 1.508022 2.137143 13 C 3.931829 4.351276 3.682954 2.499774 3.301242 14 H 4.610868 3.903793 2.800176 2.201189 2.436270 15 H 4.838159 5.305731 4.405146 3.482555 4.188416 16 H 3.507860 4.422194 4.109737 2.753627 3.674599 11 12 13 14 15 11 H 0.000000 12 C 2.142400 0.000000 13 C 2.672307 1.316004 0.000000 14 H 3.054721 1.076632 2.072935 0.000000 15 H 3.735313 2.092464 1.073668 2.417888 0.000000 16 H 2.514094 2.090931 1.073610 3.040934 1.824215 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8747251 2.8858727 2.0528431 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3398541808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.689133020 A.U. after 9 cycles Convg = 0.6719D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-10 4.23D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-15 1.57D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 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 0.002511353 0.000535558 -0.000024524 2 1 0.000251590 0.000129470 0.000015155 3 1 0.000318664 0.000014434 0.000014452 4 6 0.000593405 0.000022973 -0.000203049 5 6 -0.000214275 -0.000550800 -0.000572523 6 1 -0.000042629 0.000036721 -0.000024991 7 1 -0.000046181 -0.000062381 -0.000150980 8 1 -0.000075923 -0.000122846 0.000012208 9 6 0.000215325 -0.000550395 0.000572547 10 1 0.000046299 -0.000062293 0.000150984 11 1 0.000076156 -0.000122706 -0.000012206 12 6 -0.000593421 0.000021827 0.000203035 13 6 -0.002512394 0.000530813 0.000024514 14 1 0.000042568 0.000036798 0.000024991 15 1 -0.000251836 0.000128993 -0.000015159 16 1 -0.000318701 0.000013834 -0.000014454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512394 RMS 0.000573775 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 = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 8.17227 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690159 -1.153387 -0.330520 2 1 0 2.231879 -1.960595 0.125178 3 1 0 1.288421 -1.341511 -1.308322 4 6 0 1.520316 0.001020 0.277932 5 6 0 0.726108 1.153782 -0.282730 6 1 0 1.924722 0.149116 1.264745 7 1 0 1.203179 2.092555 -0.020157 8 1 0 0.685804 1.094713 -1.364561 9 6 0 -0.728289 1.152417 0.282694 10 1 0 -1.207132 2.090279 0.020092 11 1 0 -0.687872 1.093459 1.364527 12 6 0 -1.520317 -0.001861 -0.277931 13 6 0 -1.687973 -1.156569 0.330555 14 1 0 -1.925007 0.145442 -1.264747 15 1 0 -2.228167 -1.964814 -0.125118 16 1 0 -1.285877 -1.343906 1.308361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073641 0.000000 3 H 1.073723 1.824363 0.000000 4 C 1.315947 2.092269 2.091021 0.000000 5 C 2.500940 3.483256 2.755816 1.507967 0.000000 6 H 2.072777 2.417403 3.040974 1.076697 2.200160 7 H 3.296909 4.184180 3.668712 2.136340 1.085282 8 H 2.670566 3.734244 2.510279 2.142512 1.084192 9 C 3.397300 4.298633 3.580242 2.526254 1.560441 10 H 4.363323 5.314830 4.446308 3.445353 2.169366 11 H 3.684634 4.403201 4.120551 2.692620 2.171735 12 C 3.411148 4.251836 3.278014 3.091025 2.526254 13 C 3.442210 4.006729 3.402800 3.411144 3.397297 14 H 3.953373 4.862816 3.541052 3.777693 3.001586 15 H 4.006730 4.467065 3.762296 4.251832 4.298630 16 H 3.402795 3.762290 3.670701 3.278006 3.580237 6 7 8 9 10 6 H 0.000000 7 H 2.438965 0.000000 8 H 3.056521 1.752366 0.000000 9 C 3.001583 2.169366 2.171735 0.000000 10 H 3.889188 2.410649 2.547866 1.085282 0.000000 11 H 2.779818 2.547866 3.055308 1.084192 1.752366 12 C 3.777689 3.445353 2.692620 1.507967 2.136340 13 C 3.953365 4.363321 3.684631 2.500940 3.296910 14 H 4.606382 3.889190 2.779822 2.200160 2.438964 15 H 4.862809 5.314828 4.403198 3.483256 4.184181 16 H 3.541040 4.446304 4.120545 2.755816 3.668714 11 12 13 14 15 11 H 0.000000 12 C 2.142512 0.000000 13 C 2.670567 1.315947 0.000000 14 H 3.056521 1.076697 2.072777 0.000000 15 H 3.734244 2.092269 1.073641 2.417403 0.000000 16 H 2.510281 2.091021 1.073723 3.040974 1.824363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9063546 2.8360341 2.0346103 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9840471249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.689511497 A.U. after 9 cycles Convg = 0.8000D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.15D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-15 1.59D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 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 0.002119618 0.000515393 -0.000057823 2 1 0.000208624 0.000113366 0.000007143 3 1 0.000277660 0.000027418 0.000017175 4 6 0.000491351 -0.000044106 -0.000175595 5 6 -0.000164616 -0.000470040 -0.000442414 6 1 -0.000043700 0.000016745 -0.000027221 7 1 -0.000040367 -0.000057132 -0.000117801 8 1 -0.000056849 -0.000098997 0.000016312 9 6 0.000165511 -0.000469729 0.000442435 10 1 0.000040475 -0.000057054 0.000117805 11 1 0.000057037 -0.000098893 -0.000016310 12 6 -0.000491246 -0.000045055 0.000175586 13 6 -0.002120614 0.000511392 0.000057812 14 1 0.000043677 0.000016824 0.000027222 15 1 -0.000208840 0.000112971 -0.000007147 16 1 -0.000277720 0.000026895 -0.000017178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120614 RMS 0.000485170 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 8.48666 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.717247 -1.148366 -0.332451 2 1 0 2.265802 -1.948924 0.126725 3 1 0 1.327373 -1.339875 -1.314505 4 6 0 1.525886 0.002180 0.276809 5 6 0 0.723932 1.147615 -0.287676 6 1 0 1.919476 0.153484 1.267570 7 1 0 1.200387 2.089571 -0.035303 8 1 0 0.677121 1.080261 -1.368776 9 6 0 -0.726100 1.146254 0.287641 10 1 0 -1.204334 2.087300 0.035238 11 1 0 -0.679162 1.079023 1.368743 12 6 0 -1.525889 -0.000711 -0.276808 13 6 0 -1.715071 -1.151600 0.332486 14 1 0 -1.919768 0.149819 -1.267573 15 1 0 -2.262113 -1.953207 -0.126665 16 1 0 -1.324832 -1.342343 1.314544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073614 0.000000 3 H 1.073829 1.824482 0.000000 4 C 1.315893 2.092082 2.091125 0.000000 5 C 2.502041 3.483912 2.757921 1.507911 0.000000 6 H 2.072627 2.416938 3.041024 1.076761 2.199185 7 H 3.292367 4.179809 3.662456 2.135548 1.085349 8 H 2.668823 3.733148 2.506558 2.142571 1.084207 9 C 3.408775 4.307842 3.600620 2.525958 1.559995 10 H 4.374971 5.323657 4.469551 3.443862 2.169214 11 H 3.687561 4.402713 4.132442 2.685917 2.171889 12 C 3.440660 4.281973 3.318325 3.101585 2.525958 13 C 3.496135 4.065146 3.464751 3.440656 3.408772 14 H 3.973363 4.885467 3.572858 3.778815 2.990809 15 H 4.065147 4.535001 3.830346 4.281970 4.307840 16 H 3.464747 3.830341 3.734448 3.318318 3.600616 6 7 8 9 10 6 H 0.000000 7 H 2.441925 0.000000 8 H 3.058216 1.752331 0.000000 9 C 2.990807 2.169214 2.171889 0.000000 10 H 3.875110 2.405756 2.554458 1.085349 0.000000 11 H 2.760395 2.554458 3.055081 1.084207 1.752331 12 C 3.778812 3.443862 2.685917 1.507911 2.135548 13 C 3.973357 4.374969 3.687558 2.502041 3.292368 14 H 4.600735 3.875112 2.760398 2.199185 2.441925 15 H 4.885461 5.323655 4.402711 3.483912 4.179810 16 H 3.572848 4.469547 4.132437 2.757921 3.662458 11 12 13 14 15 11 H 0.000000 12 C 2.142571 0.000000 13 C 2.668823 1.315893 0.000000 14 H 3.058216 1.076761 2.072627 0.000000 15 H 3.733149 2.092082 1.073614 2.416938 0.000000 16 H 2.506560 2.091125 1.073829 3.041024 1.824482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9396032 2.7869846 2.0165556 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6342585243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.689828902 A.U. after 9 cycles Convg = 0.9726D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-15 1.61D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 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 0.001767370 0.000498396 -0.000090997 2 1 0.000171203 0.000097065 0.000000040 3 1 0.000240954 0.000040325 0.000020803 4 6 0.000399037 -0.000110345 -0.000148495 5 6 -0.000118727 -0.000394223 -0.000322084 6 1 -0.000045078 -0.000002732 -0.000030310 7 1 -0.000033052 -0.000049594 -0.000086591 8 1 -0.000039798 -0.000076672 0.000016721 9 6 0.000119478 -0.000393999 0.000322101 10 1 0.000033145 -0.000049531 0.000086595 11 1 0.000039943 -0.000076599 -0.000016719 12 6 -0.000398811 -0.000111118 0.000148490 13 6 -0.001768328 0.000495064 0.000090985 14 1 0.000045090 -0.000002650 0.000030313 15 1 -0.000171387 0.000096741 -0.000000044 16 1 -0.000241038 0.000039872 -0.000020808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768328 RMS 0.000406593 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.80101 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.744460 -1.142816 -0.335347 2 1 0 2.299241 -1.937323 0.126783 3 1 0 1.367547 -1.336121 -1.322209 4 6 0 1.531045 0.002705 0.275949 5 6 0 0.722065 1.141496 -0.291800 6 1 0 1.912774 0.155668 1.271157 7 1 0 1.197725 2.086234 -0.048182 8 1 0 0.669930 1.066978 -1.372201 9 6 0 -0.724222 1.140139 0.291765 10 1 0 -1.201666 2.083968 0.048118 11 1 0 -0.671946 1.065753 1.372168 12 6 0 -1.531048 -0.000196 -0.275949 13 6 0 -1.742295 -1.146102 0.335382 14 1 0 -1.913069 0.152016 -1.271160 15 1 0 -2.295574 -1.941670 -0.126724 16 1 0 -1.365014 -1.338664 1.322248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073586 0.000000 3 H 1.073930 1.824575 0.000000 4 C 1.315845 2.091909 2.091243 0.000000 5 C 2.503052 3.484512 2.759887 1.507857 0.000000 6 H 2.072498 2.416518 3.041094 1.076826 2.198290 7 H 3.287574 4.175279 3.655748 2.134773 1.085417 8 H 2.666996 3.731947 2.502809 2.142567 1.084222 9 C 3.420460 4.317328 3.621087 2.525913 1.559582 10 H 4.386210 5.332290 4.491732 3.442567 2.168995 11 H 3.692208 4.404248 4.145865 2.680473 2.172049 12 C 3.469591 4.311121 3.358751 3.111433 2.525913 13 C 3.550682 4.123536 3.529140 3.469588 3.420457 14 H 3.991222 4.905419 3.602721 3.778593 2.980294 15 H 4.123537 4.601804 3.900555 4.311119 4.317326 16 H 3.529137 3.900551 3.802637 3.358745 3.621084 6 7 8 9 10 6 H 0.000000 7 H 2.445206 0.000000 8 H 3.059818 1.752277 0.000000 9 C 2.980292 2.168995 2.172049 0.000000 10 H 3.861852 2.401323 2.560165 1.085417 0.000000 11 H 2.742123 2.560165 3.054865 1.084222 1.752277 12 C 3.778590 3.442567 2.680473 1.507857 2.134773 13 C 3.991216 4.386208 3.692206 2.503052 3.287575 14 H 4.593524 3.861854 2.742125 2.198290 2.445205 15 H 4.905414 5.332289 4.404246 3.484512 4.175280 16 H 3.602713 4.491729 4.145861 2.759887 3.655749 11 12 13 14 15 11 H 0.000000 12 C 2.142567 0.000000 13 C 2.666997 1.315845 0.000000 14 H 3.059818 1.076826 2.072498 0.000000 15 H 3.731948 2.091909 1.073586 2.416518 0.000000 16 H 2.502810 2.091243 1.073930 3.041094 1.824575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9743645 2.7388429 1.9987512 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2910564014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.690092623 A.U. after 10 cycles Convg = 0.1967D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.96D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.82D-15 1.62D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 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 0.001453143 0.000486284 -0.000120345 2 1 0.000139200 0.000080464 -0.000005357 3 1 0.000209494 0.000053585 0.000027766 4 6 0.000315668 -0.000175756 -0.000124134 5 6 -0.000078825 -0.000324029 -0.000216513 6 1 -0.000047773 -0.000021968 -0.000036396 7 1 -0.000024693 -0.000040265 -0.000058604 8 1 -0.000025468 -0.000056475 0.000014052 9 6 0.000079441 -0.000323882 0.000216527 10 1 0.000024769 -0.000040218 0.000058607 11 1 0.000025575 -0.000056429 -0.000014051 12 6 -0.000315323 -0.000176369 0.000124134 13 6 -0.001454074 0.000483547 0.000120332 14 1 0.000047821 -0.000021881 0.000036401 15 1 -0.000139353 0.000080200 0.000005354 16 1 -0.000209601 0.000053192 -0.000027773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454074 RMS 0.000338738 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 9.11531 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771678 -1.136679 -0.339441 2 1 0 2.331847 -1.925999 0.125002 3 1 0 1.409132 -1.329713 -1.331835 4 6 0 1.535564 0.002406 0.275441 5 6 0 0.720593 1.135545 -0.294907 6 1 0 1.904055 0.155019 1.275753 7 1 0 1.195364 2.082560 -0.058182 8 1 0 0.664581 1.055317 -1.374724 9 6 0 -0.722739 1.134190 0.294872 10 1 0 -1.199299 2.080299 0.058118 11 1 0 -0.666575 1.054102 1.374692 12 6 0 -1.535567 -0.000504 -0.275441 13 6 0 -1.769525 -1.140015 0.339476 14 1 0 -1.904348 0.151382 -1.275756 15 1 0 -2.328202 -1.930407 -0.124943 16 1 0 -1.406612 -1.332335 1.331874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073557 0.000000 3 H 1.074033 1.824646 0.000000 4 C 1.315806 2.091756 2.091378 0.000000 5 C 2.503949 3.485041 2.761666 1.507805 0.000000 6 H 2.072404 2.416168 3.041199 1.076894 2.197495 7 H 3.282490 4.170575 3.648493 2.134029 1.085488 8 H 2.665018 3.730577 2.498913 2.142493 1.084241 9 C 3.432392 4.327137 3.641685 2.526113 1.559183 10 H 4.397011 5.340776 4.512656 3.441561 2.168680 11 H 3.699033 4.408317 4.161300 2.676533 2.172194 12 C 3.497550 4.338753 3.399120 3.120148 2.526113 13 C 3.605698 4.181510 3.596265 3.497547 3.432390 14 H 4.006114 4.921685 3.629867 3.776427 2.970010 15 H 4.181510 4.666749 3.973044 4.338751 4.327135 16 H 3.596262 3.973041 3.876050 3.399115 3.641682 6 7 8 9 10 6 H 0.000000 7 H 2.448885 0.000000 8 H 3.061349 1.752211 0.000000 9 C 2.970008 2.168680 2.172194 0.000000 10 H 3.849694 2.397487 2.564697 1.085488 0.000000 11 H 2.725119 2.564697 3.054711 1.084241 1.752211 12 C 3.776425 3.441561 2.676533 1.507805 2.134029 13 C 4.006110 4.397010 3.699031 2.503949 3.282491 14 H 4.584119 3.849695 2.725121 2.197495 2.448885 15 H 4.921681 5.340775 4.408315 3.485041 4.170576 16 H 3.629861 4.512654 4.161297 2.761666 3.648494 11 12 13 14 15 11 H 0.000000 12 C 2.142493 0.000000 13 C 2.665018 1.315806 0.000000 14 H 3.061349 1.076894 2.072404 0.000000 15 H 3.730577 2.091756 1.073557 2.416168 0.000000 16 H 2.498914 2.091378 1.074033 3.041199 1.824646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0103729 2.6919434 1.9813663 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9571366789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.690310576 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-05 1.26D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-15 1.62D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 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 0.001177076 0.000480474 -0.000143221 2 1 0.000112657 0.000063758 -0.000008868 3 1 0.000184105 0.000067656 0.000041288 4 6 0.000243390 -0.000239927 -0.000104337 5 6 -0.000046285 -0.000260373 -0.000128573 6 1 -0.000052346 -0.000041192 -0.000048468 7 1 -0.000016100 -0.000030022 -0.000034719 8 1 -0.000014131 -0.000038869 0.000009519 9 6 0.000046780 -0.000260288 0.000128584 10 1 0.000016157 -0.000029992 0.000034721 11 1 0.000014205 -0.000038843 -0.000009518 12 6 -0.000242927 -0.000240402 0.000104342 13 6 -0.001177992 0.000478261 0.000143207 14 1 0.000052429 -0.000041095 0.000048474 15 1 -0.000112778 0.000063545 0.000008866 16 1 -0.000184239 0.000067310 -0.000041296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177992 RMS 0.000282771 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.42953 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798665 -1.129926 -0.344912 2 1 0 2.363116 -1.915212 0.121114 3 1 0 1.452177 -1.320149 -1.343681 4 6 0 1.539171 0.001092 0.275351 5 6 0 0.719591 1.129912 -0.296825 6 1 0 1.892731 0.150879 1.281541 7 1 0 1.193498 2.078591 -0.064715 8 1 0 0.661379 1.045772 -1.376254 9 6 0 -0.721726 1.128559 0.296790 10 1 0 -1.197425 2.076334 0.064651 11 1 0 -0.663355 1.044563 1.376222 12 6 0 -1.539171 -0.001825 -0.275350 13 6 0 -1.796525 -1.133314 0.344946 14 1 0 -1.893015 0.147263 -1.281545 15 1 0 -2.359491 -1.919680 -0.121056 16 1 0 -1.449676 -1.322852 1.343721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073527 0.000000 3 H 1.074142 1.824702 0.000000 4 C 1.315775 2.091626 2.091533 0.000000 5 C 2.504712 3.485489 2.763221 1.507757 0.000000 6 H 2.072356 2.415903 3.041350 1.076968 2.196816 7 H 3.277090 4.165694 3.640619 2.133339 1.085566 8 H 2.662846 3.729001 2.494795 2.142352 1.084267 9 C 3.444548 4.337241 3.662400 2.526519 1.558774 10 H 4.407312 5.349120 4.532095 3.440927 2.168255 11 H 3.708402 4.415325 4.179140 2.674298 2.172306 12 C 3.524004 4.364182 3.439109 3.127214 2.526519 13 C 3.660780 4.238406 3.666119 3.524002 3.444547 14 H 4.017089 4.933145 3.653419 3.771630 2.959896 15 H 4.238406 4.728815 4.047599 4.364180 4.337240 16 H 3.666117 4.047597 3.955108 3.439105 3.662398 6 7 8 9 10 6 H 0.000000 7 H 2.453040 0.000000 8 H 3.062832 1.752142 0.000000 9 C 2.959895 2.168255 2.172306 0.000000 10 H 3.838914 2.394421 2.567765 1.085566 0.000000 11 H 2.709467 2.567765 3.054677 1.084267 1.752142 12 C 3.771629 3.440927 2.674298 1.507757 2.133339 13 C 4.017085 4.407311 3.708401 2.504712 3.277090 14 H 4.571794 3.838915 2.709468 2.196816 2.453039 15 H 4.933142 5.349119 4.415324 3.485489 4.165694 16 H 3.653414 4.532093 4.179138 2.763221 3.640620 11 12 13 14 15 11 H 0.000000 12 C 2.142352 0.000000 13 C 2.662846 1.315775 0.000000 14 H 3.062831 1.076968 2.072356 0.000000 15 H 3.729001 2.091626 1.073527 2.415903 0.000000 16 H 2.494796 2.091533 1.074142 3.041350 1.824702 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0471815 2.6468250 1.9646531 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6371039101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.690491113 A.U. after 10 cycles Convg = 0.1989D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-15 1.61D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000940298 0.000481016 -0.000158448 2 1 0.000091418 0.000047647 -0.000011077 3 1 0.000165262 0.000082651 0.000064568 4 6 0.000185677 -0.000301127 -0.000089846 5 6 -0.000021519 -0.000204133 -0.000059348 6 1 -0.000058911 -0.000060269 -0.000069615 7 1 -0.000008443 -0.000020332 -0.000015563 8 1 -0.000005608 -0.000024232 0.000005067 9 6 0.000021908 -0.000204095 0.000059357 10 1 0.000008481 -0.000020317 0.000015564 11 1 0.000005654 -0.000024222 -0.000005066 12 6 -0.000185102 -0.000301491 0.000089853 13 6 -0.000941212 0.000479251 0.000158433 14 1 0.000059029 -0.000060159 0.000069622 15 1 -0.000091509 0.000047474 0.000011075 16 1 -0.000165423 0.000082340 -0.000064577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941212 RMS 0.000239959 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 9.74367 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825087 -1.122583 -0.351799 2 1 0 2.392493 -1.905225 0.115020 3 1 0 1.496476 -1.307118 -1.357776 4 6 0 1.541627 -0.001372 0.275691 5 6 0 0.719103 1.124753 -0.297451 6 1 0 1.878405 0.142780 1.288527 7 1 0 1.192287 2.074389 -0.067374 8 1 0 0.660501 1.038761 -1.376751 9 6 0 -0.721228 1.123402 0.297416 10 1 0 -1.196206 2.072134 0.067310 11 1 0 -0.662464 1.037553 1.376719 12 6 0 -1.541622 -0.004294 -0.275691 13 6 0 -1.822961 -1.126020 0.351833 14 1 0 -1.878674 0.139190 -1.288530 15 1 0 -2.388887 -1.909748 -0.114962 16 1 0 -1.494001 -1.309904 1.357816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073498 0.000000 3 H 1.074257 1.824748 0.000000 4 C 1.315753 2.091517 2.091704 0.000000 5 C 2.505330 3.485848 2.764525 1.507713 0.000000 6 H 2.072355 2.415725 3.041545 1.077050 2.196265 7 H 3.271385 4.160660 3.632115 2.132725 1.085655 8 H 2.660488 3.727229 2.490455 2.142154 1.084305 9 C 3.456826 4.347540 3.683110 2.527073 1.558339 10 H 4.417021 5.357277 4.549808 3.440724 2.167715 11 H 3.720467 4.425448 4.199520 2.673882 2.172366 12 C 3.548393 4.386736 3.478262 3.132165 2.527073 13 C 3.715288 4.293401 3.738211 3.548392 3.456825 14 H 4.023354 4.938872 3.672634 3.763642 2.949918 15 H 4.293401 4.786909 4.123566 4.386735 4.347539 16 H 3.738210 4.123564 4.039480 3.478259 3.683108 6 7 8 9 10 6 H 0.000000 7 H 2.457710 0.000000 8 H 3.064274 1.752081 0.000000 9 C 2.949917 2.167715 2.172366 0.000000 10 H 3.829753 2.392288 2.569150 1.085655 0.000000 11 H 2.695258 2.569150 3.054805 1.084305 1.752081 12 C 3.763641 3.440724 2.673882 1.507713 2.132725 13 C 4.023352 4.417021 3.720466 2.505330 3.271386 14 H 4.555972 3.829754 2.695259 2.196265 2.457710 15 H 4.938869 5.357277 4.425448 3.485848 4.160660 16 H 3.672630 4.549807 4.199519 2.764525 3.632115 11 12 13 14 15 11 H 0.000000 12 C 2.142154 0.000000 13 C 2.660488 1.315753 0.000000 14 H 3.064274 1.077050 2.072355 0.000000 15 H 3.727229 2.091517 1.073498 2.415726 0.000000 16 H 2.490455 2.091704 1.074257 3.041545 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0842319 2.6041219 1.9488878 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3364475364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.690642582 A.U. after 10 cycles Convg = 0.2183D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 1.59D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 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 0.000744016 0.000485375 -0.000166399 2 1 0.000074741 0.000033369 -0.000013108 3 1 0.000152596 0.000097788 0.000098575 4 6 0.000144785 -0.000355378 -0.000080186 5 6 -0.000003902 -0.000155879 -0.000008511 6 1 -0.000066979 -0.000078271 -0.000100981 7 1 -0.000003097 -0.000013183 -0.000001521 8 1 0.000000647 -0.000012833 0.000003077 9 6 0.000004198 -0.000155875 0.000008517 10 1 0.000003122 -0.000013178 0.000001522 11 1 -0.000000623 -0.000012835 -0.000003077 12 6 -0.000144111 -0.000355663 0.000080196 13 6 -0.000744936 0.000483981 0.000166384 14 1 0.000067130 -0.000078145 0.000100989 15 1 -0.000074804 0.000033228 0.000013107 16 1 -0.000152785 0.000097500 -0.000098584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744936 RMS 0.000210706 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.05776 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850616 -1.114729 -0.359954 2 1 0 2.419572 -1.896210 0.106868 3 1 0 1.541594 -1.290651 -1.373777 4 6 0 1.542821 -0.005008 0.276398 5 6 0 0.719117 1.120172 -0.296810 6 1 0 1.861054 0.130645 1.296467 7 1 0 1.191802 2.070024 -0.066133 8 1 0 0.661887 1.034458 -1.376256 9 6 0 -0.721233 1.118820 0.296775 10 1 0 -1.195713 2.067769 0.066069 11 1 0 -0.663841 1.033248 1.376224 12 6 0 -1.542809 -0.007932 -0.276397 13 6 0 -1.848505 -1.118215 0.359988 14 1 0 -1.861299 0.127088 -1.296471 15 1 0 -2.415983 -1.900783 -0.106810 16 1 0 -1.539150 -1.293521 1.373816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073473 0.000000 3 H 1.074375 1.824790 0.000000 4 C 1.315737 2.091430 2.091879 0.000000 5 C 2.505805 3.486124 2.765573 1.507675 0.000000 6 H 2.072389 2.415622 3.041767 1.077133 2.195841 7 H 3.265427 4.155521 3.623040 2.132205 1.085754 8 H 2.657998 3.725309 2.485965 2.141915 1.084355 9 C 3.469069 4.357880 3.703604 2.527715 1.557868 10 H 4.426050 5.365173 4.565632 3.440961 2.167071 11 H 3.735052 4.438516 4.222198 2.675248 2.172365 12 C 3.570338 4.406012 3.516127 3.134757 2.527715 13 C 3.768531 4.345783 3.811620 3.570337 3.469069 14 H 4.024611 4.938517 3.687227 3.752252 2.940082 15 H 4.345783 4.840276 4.199986 4.406012 4.357880 16 H 3.811619 4.199985 4.127985 3.516125 3.703603 6 7 8 9 10 6 H 0.000000 7 H 2.462877 0.000000 8 H 3.065670 1.752036 0.000000 9 C 2.940082 2.167071 2.172365 0.000000 10 H 3.822323 2.391174 2.568796 1.085754 0.000000 11 H 2.682564 2.568796 3.055111 1.084355 1.752036 12 C 3.752252 3.440961 2.675248 1.507675 2.132205 13 C 4.024609 4.426049 3.735052 2.505805 3.265428 14 H 4.536437 3.822324 2.682565 2.195841 2.462877 15 H 4.938516 5.365173 4.438515 3.486124 4.155521 16 H 3.687224 4.565631 4.222197 2.765573 3.623041 11 12 13 14 15 11 H 0.000000 12 C 2.141915 0.000000 13 C 2.657998 1.315737 0.000000 14 H 3.065670 1.077133 2.072389 0.000000 15 H 3.725309 2.091430 1.073473 2.415622 0.000000 16 H 2.485965 2.091879 1.074375 3.041767 1.824790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1210577 2.5643313 1.9342677 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0596463768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.690772577 A.U. after 10 cycles Convg = 0.2479D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 1.53D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 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 0.000588033 0.000489153 -0.000168430 2 1 0.000061502 0.000022252 -0.000015942 3 1 0.000144461 0.000111242 0.000140087 4 6 0.000119797 -0.000397712 -0.000074183 5 6 0.000007986 -0.000115856 0.000025710 6 1 -0.000075172 -0.000093471 -0.000139774 7 1 -0.000000938 -0.000010130 0.000007496 8 1 0.000005295 -0.000004674 0.000005146 9 6 -0.000007766 -0.000115874 -0.000025706 10 1 0.000000957 -0.000010128 -0.000007495 11 1 -0.000005287 -0.000004684 -0.000005146 12 6 -0.000119043 -0.000397947 0.000074195 13 6 -0.000588959 0.000488053 0.000168414 14 1 0.000075351 -0.000093327 0.000139782 15 1 -0.000061545 0.000022136 0.000015942 16 1 -0.000144674 0.000110967 -0.000140097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588959 RMS 0.000193345 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.37189 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875076 -1.106467 -0.369070 2 1 0 2.444280 -1.888171 0.097026 3 1 0 1.587045 -1.271119 -1.391053 4 6 0 1.542812 -0.009708 0.277339 5 6 0 0.719562 1.116173 -0.295069 6 1 0 1.841035 0.114841 1.304926 7 1 0 1.191995 2.065546 -0.061408 8 1 0 0.665225 1.032696 -1.374900 9 6 0 -0.721671 1.114820 0.295035 10 1 0 -1.195898 2.063291 0.061345 11 1 0 -0.667176 1.031479 1.374869 12 6 0 -1.542791 -0.012632 -0.277339 13 6 0 -1.872981 -1.109999 0.369104 14 1 0 -1.841249 0.111321 -1.304929 15 1 0 -2.440706 -1.892791 -0.096968 16 1 0 -1.584638 -1.274075 1.391091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073453 0.000000 3 H 1.074486 1.824824 0.000000 4 C 1.315722 2.091359 2.092044 0.000000 5 C 2.506156 3.486327 2.766383 1.507647 0.000000 6 H 2.072442 2.415571 3.041989 1.077211 2.195530 7 H 3.259283 4.150325 3.613496 2.131783 1.085863 8 H 2.655457 3.723315 2.481447 2.141649 1.084416 9 C 3.481127 4.368113 3.723676 2.528391 1.557361 10 H 4.434355 5.372730 4.579577 3.441585 2.166345 11 H 3.751691 4.454032 4.246621 2.678188 2.172304 12 C 3.589806 4.422051 3.552467 3.135064 2.528391 13 C 3.820058 4.395261 3.885342 3.589805 3.481127 14 H 4.021183 4.932465 3.697534 3.737659 2.930410 15 H 4.395261 4.888839 4.275969 4.422050 4.368113 16 H 3.885342 4.275968 4.218993 3.552466 3.723675 6 7 8 9 10 6 H 0.000000 7 H 2.468476 0.000000 8 H 3.066994 1.752006 0.000000 9 C 2.930409 2.166345 2.172304 0.000000 10 H 3.816531 2.391047 2.566847 1.085863 0.000000 11 H 2.671374 2.566847 3.055573 1.084416 1.752006 12 C 3.737658 3.441585 2.678188 1.507647 2.131783 13 C 4.021182 4.434355 3.751690 2.506156 3.259283 14 H 4.513377 3.816532 2.671375 2.195530 2.468476 15 H 4.932464 5.372730 4.454032 3.486327 4.150325 16 H 3.697532 4.579576 4.246621 2.766383 3.613496 11 12 13 14 15 11 H 0.000000 12 C 2.141649 0.000000 13 C 2.655457 1.315722 0.000000 14 H 3.066994 1.077211 2.072442 0.000000 15 H 3.723315 2.091359 1.073453 2.415571 0.000000 16 H 2.481447 2.092044 1.074486 3.041989 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1575151 2.5275874 1.9208205 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8083232573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.690887201 A.U. after 10 cycles Convg = 0.2641D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-15 1.44D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469184 0.000488918 -0.000165902 2 1 0.000050800 0.000014863 -0.000019691 3 1 0.000138377 0.000121061 0.000182680 4 6 0.000107018 -0.000425354 -0.000070883 5 6 0.000015742 -0.000084100 0.000046458 6 1 -0.000081611 -0.000104249 -0.000180012 7 1 -0.000001655 -0.000011100 0.000012282 8 1 0.000008789 0.000000629 0.000010828 9 6 -0.000015582 -0.000084133 -0.000046455 10 1 0.000001676 -0.000011097 -0.000012282 11 1 -0.000008790 0.000000612 -0.000010828 12 6 -0.000106214 -0.000425562 0.000070896 13 6 -0.000470108 0.000488041 0.000165886 14 1 0.000081810 -0.000104091 0.000180020 15 1 -0.000050828 0.000014767 0.000019690 16 1 -0.000138608 0.000120795 -0.000182689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488918 RMS 0.000184205 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.68610 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898491 -1.097884 -0.378793 2 1 0 2.466878 -1.880963 0.085953 3 1 0 1.632483 -1.249070 -1.408896 4 6 0 1.541792 -0.015288 0.278355 5 6 0 0.720333 1.112676 -0.292477 6 1 0 1.818907 0.095996 1.313413 7 1 0 1.192731 2.060973 -0.053903 8 1 0 0.670061 1.033051 -1.372862 9 6 0 -0.722435 1.111321 0.292443 10 1 0 -1.196625 2.058717 0.053840 11 1 0 -0.672013 1.031825 1.372830 12 6 0 -1.541760 -0.018210 -0.278354 13 6 0 -1.896412 -1.101459 0.378826 14 1 0 -1.819086 0.092518 -1.313416 15 1 0 -2.463317 -1.885625 -0.085896 16 1 0 -1.630118 -1.252111 1.408934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073436 0.000000 3 H 1.074584 1.824850 0.000000 4 C 1.315710 2.091303 2.092190 0.000000 5 C 2.506408 3.486474 2.766994 1.507629 0.000000 6 H 2.072497 2.415552 3.042191 1.077275 2.195310 7 H 3.253003 4.145102 3.603578 2.131454 1.085977 8 H 2.652942 3.721313 2.477021 2.141365 1.084481 9 C 3.492907 4.378141 3.743213 2.529065 1.556827 10 H 4.441964 5.379903 4.591830 3.442503 2.165561 11 H 3.769792 4.471355 4.272141 2.682397 2.172191 12 C 3.607092 4.435284 3.587334 3.133405 2.529065 13 C 3.869792 4.442038 3.958641 3.607092 3.492907 14 H 4.013846 4.921620 3.704363 3.720330 2.920905 15 H 4.442038 4.933191 4.350990 4.435284 4.378140 16 H 3.958641 4.350990 4.311003 3.587333 3.743212 6 7 8 9 10 6 H 0.000000 7 H 2.474426 0.000000 8 H 3.068223 1.751987 0.000000 9 C 2.920905 2.165561 2.172191 0.000000 10 H 3.812116 2.391785 2.563588 1.085977 0.000000 11 H 2.661577 2.563588 3.056139 1.084481 1.751987 12 C 3.720330 3.442503 2.682397 1.507629 2.131454 13 C 4.013845 4.441963 3.769792 2.506408 3.253003 14 H 4.487231 3.812116 2.661577 2.195310 2.474426 15 H 4.921619 5.379903 4.471355 3.486474 4.145102 16 H 3.704362 4.591830 4.272140 2.766994 3.603578 11 12 13 14 15 11 H 0.000000 12 C 2.141365 0.000000 13 C 2.652942 1.315710 0.000000 14 H 3.068223 1.077275 2.072497 0.000000 15 H 3.721313 2.091303 1.073436 2.415552 0.000000 16 H 2.477021 2.092190 1.074584 3.042191 1.824850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1938406 2.4936361 1.9084050 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5809019574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.690990789 A.U. after 10 cycles Convg = 0.2622D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-15 1.30D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 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 0.000381098 0.000484194 -0.000159744 2 1 0.000042218 0.000010693 -0.000023689 3 1 0.000132231 0.000126371 0.000220654 4 6 0.000102186 -0.000439576 -0.000069876 5 6 0.000020614 -0.000060207 0.000057516 6 1 -0.000084938 -0.000110112 -0.000216201 7 1 -0.000004014 -0.000014535 0.000014100 8 1 0.000011302 0.000003739 0.000018103 9 6 -0.000020500 -0.000060249 -0.000057514 10 1 0.000004042 -0.000014528 -0.000014099 11 1 -0.000011309 0.000003717 -0.000018104 12 6 -0.000101355 -0.000439773 0.000069890 13 6 -0.000382013 0.000483482 0.000159729 14 1 0.000085147 -0.000109946 0.000216208 15 1 -0.000042238 0.000010614 0.000023688 16 1 -0.000132471 0.000126115 -0.000220662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484194 RMS 0.000179431 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.00040 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921027 -1.089033 -0.388812 2 1 0 2.487801 -1.874363 0.074066 3 1 0 1.677748 -1.225036 -1.426706 4 6 0 1.539996 -0.021554 0.279299 5 6 0 0.721323 1.109553 -0.289290 6 1 0 1.795243 0.074774 1.321507 7 1 0 1.193851 2.056294 -0.044362 8 1 0 0.675938 1.035018 -1.370319 9 6 0 -0.723419 1.108196 0.289256 10 1 0 -1.197736 2.054035 0.044299 11 1 0 -0.677893 1.033780 1.370287 12 6 0 -1.539953 -0.024473 -0.279298 13 6 0 -1.918965 -1.092651 0.388845 14 1 0 -1.795382 0.071341 -1.321509 15 1 0 -2.484253 -1.879064 -0.074009 16 1 0 -1.675429 -1.228162 1.426743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073421 0.000000 3 H 1.074666 1.824864 0.000000 4 C 1.315700 2.091257 2.092319 0.000000 5 C 2.506586 3.486578 2.767448 1.507621 0.000000 6 H 2.072549 2.415550 3.042366 1.077325 2.195162 7 H 3.246616 4.139855 3.593350 2.131203 1.086090 8 H 2.650509 3.719354 2.472781 2.141070 1.084546 9 C 3.504381 4.387926 3.762193 2.529720 1.556276 10 H 4.448949 5.386685 4.602670 3.443613 2.164743 11 H 3.788819 4.489889 4.298194 2.687567 2.172036 12 C 3.622659 4.446320 3.620980 3.130196 2.529720 13 C 3.917946 4.486619 4.031141 3.622659 3.504380 14 H 4.003509 4.907041 3.708678 3.700806 2.911557 15 H 4.486619 4.974261 4.424907 4.446319 4.387926 16 H 4.031140 4.424906 4.402951 3.620979 3.762193 6 7 8 9 10 6 H 0.000000 7 H 2.480663 0.000000 8 H 3.069338 1.751971 0.000000 9 C 2.911557 2.164743 2.172036 0.000000 10 H 3.808761 2.393231 2.559334 1.086090 0.000000 11 H 2.653013 2.559334 3.056760 1.084546 1.751971 12 C 3.700805 3.443613 2.687567 1.507621 2.131203 13 C 4.003509 4.448948 3.788819 2.506586 3.246616 14 H 4.458490 3.808761 2.653013 2.195162 2.480663 15 H 4.907040 5.386685 4.489889 3.486578 4.139855 16 H 3.708677 4.602670 4.298193 2.767448 3.593350 11 12 13 14 15 11 H 0.000000 12 C 2.141070 0.000000 13 C 2.650509 1.315700 0.000000 14 H 3.069338 1.077325 2.072549 0.000000 15 H 3.719354 2.091257 1.073421 2.415550 0.000000 16 H 2.472782 2.092319 1.074666 3.042366 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2305113 2.4620055 1.8967907 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3738325052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.691086121 A.U. after 10 cycles Convg = 0.2510D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.62D-15 1.35D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 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 0.000315792 0.000476469 -0.000150624 2 1 0.000035531 0.000008701 -0.000027209 3 1 0.000124959 0.000127541 0.000251561 4 6 0.000102115 -0.000444116 -0.000070937 5 6 0.000023443 -0.000043075 0.000062277 6 1 -0.000084854 -0.000111688 -0.000245850 7 1 -0.000006784 -0.000018688 0.000014148 8 1 0.000012919 0.000005348 0.000025037 9 6 -0.000023361 -0.000043121 -0.000062276 10 1 0.000006820 -0.000018676 -0.000014148 11 1 -0.000012929 0.000005323 -0.000025037 12 6 -0.000101276 -0.000444310 0.000070951 13 6 -0.000316692 0.000475879 0.000150609 14 1 0.000085066 -0.000111521 0.000245856 15 1 -0.000035547 0.000008635 0.000027209 16 1 -0.000125201 0.000127298 -0.000251568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476469 RMS 0.000176446 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 11.31475 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942891 -1.079938 -0.398899 2 1 0 2.507501 -1.868152 0.061683 3 1 0 1.722801 -1.199441 -1.444045 4 6 0 1.537641 -0.028347 0.280059 5 6 0 0.722445 1.106679 -0.285715 6 1 0 1.770514 0.051728 1.328897 7 1 0 1.195217 2.051487 -0.033411 8 1 0 0.682481 1.038145 -1.367417 9 6 0 -0.724536 1.105320 0.285682 10 1 0 -1.199093 2.049225 0.033349 11 1 0 -0.684443 1.036895 1.367386 12 6 0 -1.537585 -0.031262 -0.280058 13 6 0 -1.940846 -1.083597 0.398932 14 1 0 -1.770609 0.048341 -1.328898 15 1 0 -2.503965 -1.872890 -0.061625 16 1 0 -1.720530 -1.202651 1.444082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073406 0.000000 3 H 1.074733 1.824869 0.000000 4 C 1.315696 2.091220 2.092434 0.000000 5 C 2.506710 3.486650 2.767784 1.507623 0.000000 6 H 2.072598 2.415559 3.042517 1.077359 2.195072 7 H 3.240126 4.134574 3.582843 2.131015 1.086201 8 H 2.648195 3.717471 2.468791 2.140766 1.084608 9 C 3.515561 4.397474 3.780653 2.530351 1.555715 10 H 4.455397 5.393096 4.612373 3.444834 2.163909 11 H 3.808363 4.509176 4.324368 2.693450 2.171853 12 C 3.636971 4.455746 3.653713 3.125820 2.530351 13 C 3.964840 4.529576 4.102718 3.636971 3.515561 14 H 3.990989 4.889671 3.711351 3.679557 2.902348 15 H 4.529576 5.012986 4.497796 4.455746 4.397474 16 H 4.102717 4.497796 4.494198 3.653713 3.780652 6 7 8 9 10 6 H 0.000000 7 H 2.487143 0.000000 8 H 3.070333 1.751951 0.000000 9 C 2.902348 2.163909 2.171853 0.000000 10 H 3.806179 2.395242 2.554359 1.086201 0.000000 11 H 2.645533 2.554359 3.057390 1.084608 1.751951 12 C 3.679557 3.444834 2.693450 1.507623 2.131015 13 C 3.990988 4.455397 3.808363 2.506710 3.240126 14 H 4.427577 3.806179 2.645533 2.195072 2.487143 15 H 4.889671 5.393096 4.509176 3.486650 4.134574 16 H 3.711350 4.612373 4.324368 2.767784 3.582843 11 12 13 14 15 11 H 0.000000 12 C 2.140766 0.000000 13 C 2.648195 1.315696 0.000000 14 H 3.070333 1.077359 2.072598 0.000000 15 H 3.717471 2.091220 1.073406 2.415559 0.000000 16 H 2.468791 2.092434 1.074733 3.042517 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2680621 2.4321987 1.8857422 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1831358306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.691174834 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-15 1.42D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 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 0.000265635 0.000467238 -0.000139085 2 1 0.000030425 0.000007942 -0.000029885 3 1 0.000116320 0.000125494 0.000275662 4 6 0.000104936 -0.000442594 -0.000073710 5 6 0.000024810 -0.000031123 0.000063162 6 1 -0.000081811 -0.000110023 -0.000269067 7 1 -0.000009271 -0.000022495 0.000013244 8 1 0.000013764 0.000006000 0.000030667 9 6 -0.000024750 -0.000031172 -0.000063161 10 1 0.000009313 -0.000022478 -0.000013243 11 1 -0.000013775 0.000005973 -0.000030667 12 6 -0.000104100 -0.000442793 0.000073724 13 6 -0.000266518 0.000466741 0.000139070 14 1 0.000082020 -0.000109861 0.000269073 15 1 -0.000030440 0.000007885 0.000029885 16 1 -0.000116558 0.000125267 -0.000275668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467238 RMS 0.000173974 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 11.62914 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.964268 -1.070609 -0.408902 2 1 0 2.526354 -1.862151 0.049020 3 1 0 1.767651 -1.172588 -1.460620 4 6 0 1.534898 -0.035547 0.280556 5 6 0 0.723638 1.103953 -0.281908 6 1 0 1.745072 0.027268 1.335370 7 1 0 1.196728 2.046528 -0.021520 8 1 0 0.689419 1.042084 -1.364267 9 6 0 -0.725724 1.102592 0.281875 10 1 0 -1.200594 2.044262 0.021457 11 1 0 -0.691388 1.040821 1.364235 12 6 0 -1.534828 -0.038457 -0.280555 13 6 0 -1.962241 -1.074307 0.408934 14 1 0 -1.745121 0.023929 -1.335370 15 1 0 -2.522830 -1.866925 -0.048963 16 1 0 -1.765431 -1.175883 1.460656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073393 0.000000 3 H 1.074788 1.824867 0.000000 4 C 1.315699 2.091191 2.092542 0.000000 5 C 2.506792 3.486699 2.768025 1.507637 0.000000 6 H 2.072646 2.415575 3.042650 1.077381 2.195032 7 H 3.233531 4.129244 3.572068 2.130878 1.086307 8 H 2.646022 3.715682 2.465084 2.140459 1.084666 9 C 3.526475 4.406805 3.798637 2.530963 1.555154 10 H 4.461388 5.399164 4.621164 3.446107 2.163073 11 H 3.828140 4.528897 4.350386 2.699866 2.171652 12 C 3.650409 4.464043 3.685807 3.120589 2.530962 13 C 4.010778 4.571403 4.173366 3.650409 3.526475 14 H 3.976924 4.870250 3.713072 3.656950 2.893269 15 H 4.571403 5.050137 4.569804 4.464043 4.406805 16 H 4.173366 4.569803 4.584379 3.685807 3.798637 6 7 8 9 10 6 H 0.000000 7 H 2.493840 0.000000 8 H 3.071204 1.751924 0.000000 9 C 2.893269 2.163073 2.171652 0.000000 10 H 3.804154 2.397708 2.548871 1.086307 0.000000 11 H 2.639027 2.548871 3.057998 1.084666 1.751924 12 C 3.656950 3.446107 2.699866 1.507637 2.130878 13 C 3.976924 4.461388 3.828140 2.506792 3.233531 14 H 4.394805 3.804154 2.639027 2.195032 2.493840 15 H 4.870250 5.399164 4.528897 3.486699 4.129244 16 H 3.713072 4.621164 4.350386 2.768025 3.572068 11 12 13 14 15 11 H 0.000000 12 C 2.140459 0.000000 13 C 2.646022 1.315699 0.000000 14 H 3.071204 1.077381 2.072646 0.000000 15 H 3.715682 2.091191 1.073393 2.415575 0.000000 16 H 2.465084 2.092542 1.074788 3.042650 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3069738 2.4038000 1.8750640 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0053419268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.691257763 A.U. after 10 cycles Convg = 0.2371D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.05D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-10 3.88D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-15 1.43D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.65 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 0.000224411 0.000457125 -0.000125499 2 1 0.000026487 0.000007797 -0.000031669 3 1 0.000106404 0.000121090 0.000294328 4 6 0.000109703 -0.000437318 -0.000077699 5 6 0.000025123 -0.000022758 0.000061612 6 1 -0.000076460 -0.000106020 -0.000287065 7 1 -0.000011254 -0.000025566 0.000011823 8 1 0.000013991 0.000006044 0.000034836 9 6 -0.000025080 -0.000022807 -0.000061612 10 1 0.000011302 -0.000025545 -0.000011822 11 1 -0.000014003 0.000006017 -0.000034836 12 6 -0.000108877 -0.000437525 0.000077712 13 6 -0.000225274 0.000456706 0.000125485 14 1 0.000076660 -0.000105867 0.000287070 15 1 -0.000026502 0.000007747 0.000031668 16 1 -0.000106633 0.000120880 -0.000294334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457125 RMS 0.000171462 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 11.94354 # 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 1.985302 -1.061047 -0.418718 2 1 0 2.544643 -1.856228 0.036219 3 1 0 1.812317 -1.144687 -1.476239 4 6 0 1.531895 -0.043071 0.280737 5 6 0 0.724860 1.101297 -0.277975 6 1 0 1.719177 0.001684 1.340784 7 1 0 1.198311 2.041397 -0.009016 8 1 0 0.696563 1.046584 -1.360944 9 6 0 -0.726941 1.099934 0.277942 10 1 0 -1.202168 2.039129 0.008954 11 1 0 -0.698540 1.045307 1.360912 12 6 0 -1.531811 -0.045975 -0.280736 13 6 0 -1.983292 -1.064785 0.418751 14 1 0 -1.719178 -0.001607 -1.340784 15 1 0 -2.541130 -1.861036 -0.036162 16 1 0 -1.810150 -1.148066 1.476274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074835 1.824862 0.000000 4 C 1.315709 2.091169 2.092645 0.000000 5 C 2.506841 3.486729 2.768184 1.507661 0.000000 6 H 2.072696 2.415599 3.042772 1.077393 2.195039 7 H 3.226820 4.123850 3.561022 2.130784 1.086408 8 H 2.644002 3.713998 2.461680 2.140150 1.084719 9 C 3.537150 4.415946 3.816189 2.531561 1.554597 10 H 4.466985 5.404918 4.629211 3.447393 2.162242 11 H 3.847963 4.548841 4.376060 2.706692 2.171440 12 C 3.663262 4.471571 3.717470 3.114731 2.531561 13 C 4.055997 4.612474 4.243115 3.663262 3.537150 14 H 3.961791 4.849322 3.714355 3.633252 2.884316 15 H 4.612474 5.086290 4.641064 4.471571 4.415946 16 H 4.243115 4.641064 4.673287 3.717470 3.816189 6 7 8 9 10 6 H 0.000000 7 H 2.500738 0.000000 8 H 3.071952 1.751888 0.000000 9 C 2.884316 2.162242 2.171440 0.000000 10 H 3.802527 2.400547 2.543018 1.086408 0.000000 11 H 2.633422 2.543018 3.058564 1.084719 1.751888 12 C 3.633252 3.447393 2.706692 1.507661 2.130784 13 C 3.961790 4.466985 3.847963 2.506841 3.226820 14 H 4.360402 3.802527 2.633422 2.195039 2.500738 15 H 4.849322 5.404918 4.548841 3.486729 4.123850 16 H 3.714355 4.629211 4.376060 2.768184 3.561022 11 12 13 14 15 11 H 0.000000 12 C 2.140150 0.000000 13 C 2.644002 1.315709 0.000000 14 H 3.071952 1.077393 2.072696 0.000000 15 H 3.713998 2.091169 1.073380 2.415599 0.000000 16 H 2.461680 2.092645 1.074835 3.042772 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3476398 2.3764980 1.8646097 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8377479418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.691335159 A.U. after 10 cycles Convg = 0.2419D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-05 9.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-15 1.47D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 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 0.000187453 0.000445979 -0.000110019 2 1 0.000023300 0.000007914 -0.000032638 3 1 0.000095322 0.000114901 0.000308967 4 6 0.000116004 -0.000429329 -0.000082375 5 6 0.000024647 -0.000016667 0.000058352 6 1 -0.000069336 -0.000100262 -0.000301111 7 1 -0.000012751 -0.000027863 0.000010069 8 1 0.000013735 0.000005683 0.000037734 9 6 -0.000024616 -0.000016715 -0.000058351 10 1 0.000012804 -0.000027839 -0.000010069 11 1 -0.000013746 0.000005655 -0.000037735 12 6 -0.000115192 -0.000429546 0.000082388 13 6 -0.000188296 0.000445628 0.000110006 14 1 0.000069526 -0.000100122 0.000301115 15 1 -0.000023315 0.000007871 0.000032638 16 1 -0.000095539 0.000114711 -0.000308971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445979 RMS 0.000168650 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 12.25794 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006097 -1.051252 -0.428284 2 1 0 2.562578 -1.850284 0.023374 3 1 0 1.856808 -1.115888 -1.490776 4 6 0 1.528727 -0.050858 0.280567 5 6 0 0.726082 1.098655 -0.273991 6 1 0 1.693024 -0.024812 1.345045 7 1 0 1.199918 2.036081 0.003866 8 1 0 0.703781 1.051464 -1.357503 9 6 0 -0.728158 1.097289 0.273958 10 1 0 -1.203765 2.033809 -0.003928 11 1 0 -0.705767 1.050173 1.357471 12 6 0 -1.528629 -0.053756 -0.280565 13 6 0 -2.004106 -1.055029 0.428316 14 1 0 -1.692974 -0.028053 -1.345044 15 1 0 -2.559076 -1.855125 -0.023318 16 1 0 -1.854695 -1.119350 1.490810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073367 0.000000 3 H 1.074874 1.824855 0.000000 4 C 1.315728 2.091155 2.092745 0.000000 5 C 2.506860 3.486744 2.768267 1.507698 0.000000 6 H 2.072749 2.415633 3.042885 1.077397 2.195093 7 H 3.219985 4.118379 3.549699 2.130726 1.086505 8 H 2.642137 3.712423 2.458586 2.139842 1.084768 9 C 3.547608 4.424920 3.833339 2.532156 1.554048 10 H 4.472236 5.410384 4.636638 3.448665 2.161425 11 H 3.867701 4.568866 4.401263 2.713845 2.171224 12 C 3.675746 4.478600 3.748855 3.108425 2.532156 13 C 4.100672 4.653065 4.311992 3.675745 3.547608 14 H 3.945948 4.827298 3.715585 3.608669 2.875493 15 H 4.653065 5.121869 4.711681 4.478600 4.424920 16 H 4.311992 4.711681 4.760790 3.748855 3.833339 6 7 8 9 10 6 H 0.000000 7 H 2.507826 0.000000 8 H 3.072578 1.751841 0.000000 9 C 2.875492 2.161425 2.171224 0.000000 10 H 3.801188 2.403697 2.536907 1.086505 0.000000 11 H 2.628677 2.536907 3.059070 1.084768 1.751841 12 C 3.608668 3.448665 2.713845 1.507698 2.130726 13 C 3.945948 4.472236 3.867701 2.506860 3.219985 14 H 4.324530 3.801188 2.628677 2.195093 2.507826 15 H 4.827298 5.410384 4.568866 3.486744 4.118379 16 H 3.715585 4.636638 4.401263 2.768267 3.549699 11 12 13 14 15 11 H 0.000000 12 C 2.139842 0.000000 13 C 2.642137 1.315728 0.000000 14 H 3.072578 1.077397 2.072749 0.000000 15 H 3.712423 2.091155 1.073367 2.415633 0.000000 16 H 2.458586 2.092745 1.074874 3.042885 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3903788 2.3500651 1.8542719 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6782932516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.691406808 A.U. after 10 cycles Convg = 0.2496D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 9.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-15 1.50D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 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 0.000151361 0.000433216 -0.000092600 2 1 0.000020520 0.000008100 -0.000032871 3 1 0.000083107 0.000107223 0.000320584 4 6 0.000123717 -0.000418848 -0.000087254 5 6 0.000023532 -0.000011889 0.000053660 6 1 -0.000060780 -0.000093055 -0.000312099 7 1 -0.000013843 -0.000029443 0.000008039 8 1 0.000013083 0.000005017 0.000039593 9 6 -0.000023510 -0.000011935 -0.000053660 10 1 0.000013899 -0.000029418 -0.000008038 11 1 -0.000013093 0.000004992 -0.000039593 12 6 -0.000122926 -0.000419079 0.000087267 13 6 -0.000152179 0.000432933 0.000092587 14 1 0.000060956 -0.000092931 0.000312102 15 1 -0.000020536 0.000008062 0.000032871 16 1 -0.000083310 0.000107056 -0.000320588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433216 RMS 0.000165389 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 12.57235 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026736 -1.041225 -0.437551 2 1 0 2.580324 -1.844242 0.010552 3 1 0 1.901124 -1.086308 -1.504141 4 6 0 1.525476 -0.058861 0.280021 5 6 0 0.727285 1.095981 -0.270014 6 1 0 1.666774 -0.052053 1.348085 7 1 0 1.201515 2.030567 0.016946 8 1 0 0.710973 1.056580 -1.353988 9 6 0 -0.729355 1.094613 0.269981 10 1 0 -1.205351 2.028291 -0.017008 11 1 0 -0.712969 1.055276 1.353955 12 6 0 -1.525362 -0.061753 -0.280019 13 6 0 -2.024764 -1.045041 0.437582 14 1 0 -1.666673 -0.055244 -1.348084 15 1 0 -2.576833 -1.849116 -0.010495 16 1 0 -1.899067 -1.089854 1.504174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073355 0.000000 3 H 1.074907 1.824848 0.000000 4 C 1.315754 2.091149 2.092842 0.000000 5 C 2.506849 3.486744 2.768276 1.507749 0.000000 6 H 2.072807 2.415680 3.042991 1.077392 2.195192 7 H 3.213014 4.112821 3.538088 2.130696 1.086595 8 H 2.640431 3.710958 2.455804 2.139534 1.084812 9 C 3.557871 4.433751 3.850109 2.532758 1.553511 10 H 4.477183 5.415589 4.643541 3.449905 2.160624 11 H 3.887260 4.588869 4.425898 2.721263 2.171005 12 C 3.688032 4.485349 3.780078 3.101815 2.532758 13 C 4.144940 4.693391 4.380021 3.688032 3.557871 14 H 3.929694 4.804517 3.717071 3.583371 2.866808 15 H 4.693391 5.157203 4.781731 4.485349 4.433751 16 H 4.380021 4.781731 4.846794 3.780078 3.850109 6 7 8 9 10 6 H 0.000000 7 H 2.515095 0.000000 8 H 3.073080 1.751782 0.000000 9 C 2.866808 2.160624 2.171005 0.000000 10 H 3.800054 2.407106 2.530619 1.086595 0.000000 11 H 2.624764 2.530619 3.059504 1.084812 1.751782 12 C 3.583371 3.449905 2.721263 1.507749 2.130696 13 C 3.929694 4.477183 3.887260 2.506849 3.213014 14 H 4.287331 3.800054 2.624764 2.195192 2.515095 15 H 4.804517 5.415589 4.588869 3.486744 4.112821 16 H 3.717071 4.643541 4.425898 2.768276 3.538088 11 12 13 14 15 11 H 0.000000 12 C 2.139534 0.000000 13 C 2.640431 1.315754 0.000000 14 H 3.073080 1.077392 2.072807 0.000000 15 H 3.710958 2.091149 1.073355 2.415680 0.000000 16 H 2.455804 2.092842 1.074907 3.042991 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4354649 2.3243261 1.8439678 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5253088202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.691472113 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-15 1.53D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113638 0.000418093 -0.000073072 2 1 0.000017888 0.000008226 -0.000032386 3 1 0.000069723 0.000098173 0.000329704 4 6 0.000132854 -0.000405679 -0.000091919 5 6 0.000021844 -0.000007757 0.000047586 6 1 -0.000050970 -0.000084533 -0.000320457 7 1 -0.000014592 -0.000030341 0.000005735 8 1 0.000012082 0.000004101 0.000040557 9 6 -0.000021830 -0.000007799 -0.000047586 10 1 0.000014649 -0.000030313 -0.000005734 11 1 -0.000012090 0.000004077 -0.000040558 12 6 -0.000132086 -0.000405927 0.000091932 13 6 -0.000114428 0.000417880 0.000073060 14 1 0.000051130 -0.000084426 0.000320460 15 1 -0.000017904 0.000008193 0.000032385 16 1 -0.000069908 0.000098032 -0.000329707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418093 RMS 0.000161578 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 12.88675 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047291 -1.030964 -0.446480 2 1 0 2.598032 -1.838031 -0.002190 3 1 0 1.945254 -1.056054 -1.516268 4 6 0 1.522214 -0.067037 0.279079 5 6 0 0.728451 1.093234 -0.266093 6 1 0 1.640586 -0.079886 1.349859 7 1 0 1.203071 2.024847 0.030064 8 1 0 0.718051 1.061806 -1.350440 9 6 0 -0.730516 1.091864 0.266060 10 1 0 -1.206897 2.022568 -0.030126 11 1 0 -0.720057 1.060488 1.350408 12 6 0 -1.522084 -0.069923 -0.279077 13 6 0 -2.045338 -1.034819 0.446512 14 1 0 -1.640433 -0.083028 -1.349857 15 1 0 -2.594553 -1.842939 0.002246 16 1 0 -1.943254 -1.059683 1.516300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073344 0.000000 3 H 1.074935 1.824839 0.000000 4 C 1.315788 2.091152 2.092938 0.000000 5 C 2.506810 3.486732 2.768210 1.507814 0.000000 6 H 2.072871 2.415743 3.043093 1.077380 2.195337 7 H 3.205898 4.107162 3.526178 2.130689 1.086681 8 H 2.638884 3.709604 2.453337 2.139228 1.084852 9 C 3.567958 4.442463 3.866522 2.533380 1.552989 10 H 4.481868 5.420562 4.650010 3.451101 2.159841 11 H 3.906558 4.608758 4.449884 2.728890 2.170789 12 C 3.700279 4.492019 3.811238 3.095044 2.533380 13 C 4.188921 4.733642 4.447222 3.700279 3.567958 14 H 3.913307 4.781299 3.719089 3.557530 2.858276 15 H 4.733642 5.192589 4.851280 4.492019 4.442463 16 H 4.447222 4.851280 4.931225 3.811238 3.866522 6 7 8 9 10 6 H 0.000000 7 H 2.522534 0.000000 8 H 3.073459 1.751708 0.000000 9 C 2.858276 2.159841 2.170789 0.000000 10 H 3.799056 2.410720 2.524226 1.086681 0.000000 11 H 2.621658 2.524226 3.059859 1.084852 1.751708 12 C 3.557530 3.451101 2.728890 1.507814 2.130689 13 C 3.913307 4.481868 3.906558 2.506810 3.205898 14 H 4.248948 3.799056 2.621658 2.195337 2.522534 15 H 4.781299 5.420562 4.608758 3.486732 4.107162 16 H 3.719089 4.650010 4.449884 2.768210 3.526178 11 12 13 14 15 11 H 0.000000 12 C 2.139228 0.000000 13 C 2.638884 1.315788 0.000000 14 H 3.073459 1.077380 2.072871 0.000000 15 H 3.709604 2.091152 1.073344 2.415743 0.000000 16 H 2.453337 2.092938 1.074935 3.043093 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4831603 2.2991280 1.8336250 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3772640526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.691530154 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-05 9.25D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-15 1.53D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 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 0.000072404 0.000399848 -0.000051234 2 1 0.000015213 0.000008188 -0.000031137 3 1 0.000055108 0.000087783 0.000336394 4 6 0.000143430 -0.000389461 -0.000096009 5 6 0.000019612 -0.000003806 0.000040098 6 1 -0.000040005 -0.000074753 -0.000326173 7 1 -0.000015015 -0.000030522 0.000003163 8 1 0.000010749 0.000002969 0.000040660 9 6 -0.000019605 -0.000003845 -0.000040098 10 1 0.000015073 -0.000030493 -0.000003162 11 1 -0.000010754 0.000002947 -0.000040660 12 6 -0.000142694 -0.000389729 0.000096021 13 6 -0.000073159 0.000399712 0.000051222 14 1 0.000040146 -0.000074667 0.000326176 15 1 -0.000015228 0.000008160 0.000031137 16 1 -0.000055274 0.000087669 -0.000336397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399848 RMS 0.000157178 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 13.20115 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067836 -1.020469 -0.455037 2 1 0 2.615860 -1.831576 -0.014787 3 1 0 1.989185 -1.025240 -1.527104 4 6 0 1.519025 -0.075341 0.277727 5 6 0 0.729563 1.090370 -0.262284 6 1 0 1.614636 -0.108150 1.350334 7 1 0 1.204561 2.018915 0.043049 8 1 0 0.724921 1.067007 -1.346910 9 6 0 -0.731623 1.088996 0.262251 10 1 0 -1.208375 2.016633 -0.043110 11 1 0 -0.726937 1.065676 1.346877 12 6 0 -1.518880 -0.078221 -0.277724 13 6 0 -2.065903 -1.024362 0.455068 14 1 0 -1.614429 -0.111243 -1.350330 15 1 0 -2.612393 -1.836517 0.014843 16 1 0 -1.987243 -1.028951 1.527136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073333 0.000000 3 H 1.074959 1.824829 0.000000 4 C 1.315828 2.091165 2.093030 0.000000 5 C 2.506745 3.486709 2.768072 1.507893 0.000000 6 H 2.072940 2.415823 3.043188 1.077360 2.195527 7 H 3.198623 4.101389 3.513957 2.130697 1.086760 8 H 2.637501 3.708367 2.451189 2.138926 1.084888 9 C 3.577892 4.451082 3.882600 2.534035 1.552482 10 H 4.486338 5.425337 4.656138 3.452246 2.159075 11 H 3.925513 4.628443 4.473144 2.736667 2.170576 12 C 3.712654 4.498829 3.842436 3.088268 2.534035 13 C 4.232742 4.774019 4.513618 3.712654 3.577892 14 H 3.897091 4.758000 3.721918 3.531344 2.849915 15 H 4.774019 5.228339 4.920395 4.498829 4.451082 16 H 4.513618 4.920395 5.014018 3.842436 3.882600 6 7 8 9 10 6 H 0.000000 7 H 2.530130 0.000000 8 H 3.073713 1.751619 0.000000 9 C 2.849915 2.159075 2.170576 0.000000 10 H 3.798129 2.414474 2.517800 1.086760 0.000000 11 H 2.619321 2.517800 3.060128 1.084888 1.751619 12 C 3.531344 3.452246 2.736667 1.507893 2.130697 13 C 3.897091 4.486338 3.925513 2.506745 3.198623 14 H 4.209568 3.798129 2.619321 2.195527 2.530130 15 H 4.758000 5.425337 4.628443 3.486709 4.101389 16 H 3.721918 4.656138 4.473144 2.768072 3.513957 11 12 13 14 15 11 H 0.000000 12 C 2.138926 0.000000 13 C 2.637501 1.315828 0.000000 14 H 3.073713 1.077360 2.072940 0.000000 15 H 3.708367 2.091165 1.073333 2.415823 0.000000 16 H 2.451189 2.093030 1.074959 3.043188 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5337478 2.2743152 1.8231697 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2325384764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.691579748 A.U. after 10 cycles Convg = 0.2509D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.95D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-15 1.53D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 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 0.000026174 0.000377775 -0.000026926 2 1 0.000012344 0.000007868 -0.000029023 3 1 0.000039225 0.000076077 0.000340283 4 6 0.000155345 -0.000369849 -0.000099220 5 6 0.000016861 0.000000320 0.000031209 6 1 -0.000027971 -0.000063785 -0.000328816 7 1 -0.000015078 -0.000029875 0.000000370 8 1 0.000009095 0.000001672 0.000039824 9 6 -0.000016862 0.000000287 -0.000031209 10 1 0.000015134 -0.000029847 -0.000000369 11 1 -0.000009098 0.000001654 -0.000039824 12 6 -0.000154645 -0.000370139 0.000099231 13 6 -0.000026888 0.000377726 0.000026914 14 1 0.000028092 -0.000063722 0.000328818 15 1 -0.000012359 0.000007846 0.000029022 16 1 -0.000039369 0.000075992 -0.000340286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377775 RMS 0.000152218 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 13.51555 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00125 0.31444 3 -0.00470 0.62878 4 -0.00971 0.94311 5 -0.01558 1.25743 6 -0.02173 1.57172 7 -0.02773 1.88599 8 -0.03330 2.20021 9 -0.03827 2.51432 10 -0.04259 2.82833 11 -0.04633 3.14233 12 -0.04958 3.45645 13 -0.05242 3.77071 14 -0.05493 4.08505 15 -0.05714 4.39942 16 -0.05909 4.71380 17 -0.06081 5.02819 18 -0.06232 5.34259 19 -0.06365 5.65698 20 -0.06482 5.97138 21 -0.06585 6.28577 22 -0.06675 6.60017 23 -0.06755 6.91458 24 -0.06824 7.22900 25 -0.06884 7.54343 26 -0.06936 7.85785 27 -0.06981 8.17227 28 -0.07019 8.48666 29 -0.07051 8.80101 30 -0.07077 9.11531 31 -0.07099 9.42953 32 -0.07117 9.74367 33 -0.07132 10.05776 34 -0.07145 10.37189 35 -0.07157 10.68610 36 -0.07167 11.00040 37 -0.07176 11.31475 38 -0.07185 11.62914 39 -0.07194 11.94354 40 -0.07201 12.25794 41 -0.07209 12.57235 42 -0.07215 12.88675 43 -0.07221 13.20115 44 -0.07226 13.51555 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067836 -1.020469 -0.455037 2 1 0 2.615860 -1.831576 -0.014787 3 1 0 1.989185 -1.025240 -1.527104 4 6 0 1.519025 -0.075341 0.277727 5 6 0 0.729563 1.090370 -0.262284 6 1 0 1.614636 -0.108150 1.350334 7 1 0 1.204561 2.018915 0.043049 8 1 0 0.724921 1.067007 -1.346910 9 6 0 -0.731623 1.088996 0.262251 10 1 0 -1.208375 2.016633 -0.043110 11 1 0 -0.726937 1.065676 1.346877 12 6 0 -1.518880 -0.078221 -0.277724 13 6 0 -2.065903 -1.024362 0.455068 14 1 0 -1.614429 -0.111243 -1.350330 15 1 0 -2.612393 -1.836517 0.014843 16 1 0 -1.987243 -1.028951 1.527136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073333 0.000000 3 H 1.074959 1.824829 0.000000 4 C 1.315828 2.091165 2.093030 0.000000 5 C 2.506745 3.486709 2.768072 1.507893 0.000000 6 H 2.072940 2.415823 3.043188 1.077360 2.195527 7 H 3.198623 4.101389 3.513957 2.130697 1.086760 8 H 2.637501 3.708367 2.451189 2.138926 1.084888 9 C 3.577892 4.451082 3.882600 2.534035 1.552482 10 H 4.486338 5.425337 4.656138 3.452246 2.159075 11 H 3.925513 4.628443 4.473144 2.736667 2.170576 12 C 3.712654 4.498829 3.842436 3.088268 2.534035 13 C 4.232742 4.774019 4.513618 3.712654 3.577892 14 H 3.897091 4.758000 3.721918 3.531344 2.849915 15 H 4.774019 5.228339 4.920395 4.498829 4.451082 16 H 4.513618 4.920395 5.014018 3.842436 3.882600 6 7 8 9 10 6 H 0.000000 7 H 2.530130 0.000000 8 H 3.073713 1.751619 0.000000 9 C 2.849915 2.159075 2.170576 0.000000 10 H 3.798129 2.414474 2.517800 1.086760 0.000000 11 H 2.619321 2.517800 3.060128 1.084888 1.751619 12 C 3.531344 3.452246 2.736667 1.507893 2.130697 13 C 3.897091 4.486338 3.925513 2.506745 3.198623 14 H 4.209568 3.798129 2.619321 2.195527 2.530130 15 H 4.758000 5.425337 4.628443 3.486709 4.101389 16 H 3.721918 4.656138 4.473144 2.768072 3.513957 11 12 13 14 15 11 H 0.000000 12 C 2.138926 0.000000 13 C 2.637501 1.315828 0.000000 14 H 3.073713 1.077360 2.072940 0.000000 15 H 3.708367 2.091165 1.073333 2.415823 0.000000 16 H 2.451189 2.093030 1.074959 3.043188 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5337478 2.2743152 1.8231697 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75726 -0.75501 -0.64810 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59511 -0.55593 -0.51985 -0.50199 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19228 0.19373 0.28429 0.28985 0.30612 Alpha virt. eigenvalues -- 0.32732 0.33149 0.35862 0.36335 0.37606 Alpha virt. eigenvalues -- 0.38446 0.38620 0.43689 0.50318 0.52774 Alpha virt. eigenvalues -- 0.59478 0.61904 0.84925 0.89776 0.93256 Alpha virt. eigenvalues -- 0.94330 0.95037 1.01876 1.02720 1.05433 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11827 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22827 1.28141 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37098 1.40118 1.40354 1.44197 Alpha virt. eigenvalues -- 1.46272 1.48947 1.62489 1.62995 1.66641 Alpha virt. eigenvalues -- 1.71659 1.77841 1.97616 2.18230 2.27647 Alpha virt. eigenvalues -- 2.48302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185871 0.396278 0.399827 0.548317 -0.078617 -0.040424 2 H 0.396278 0.467696 -0.021811 -0.051179 0.002621 -0.002170 3 H 0.399827 -0.021811 0.471520 -0.054760 -0.002003 0.002328 4 C 0.548317 -0.051179 -0.054760 5.267885 0.268834 0.398270 5 C -0.078617 0.002621 -0.002003 0.268834 5.459643 -0.041344 6 H -0.040424 -0.002170 0.002328 0.398270 -0.041344 0.462417 7 H 0.000913 -0.000063 0.000067 -0.048457 0.387636 -0.000440 8 H 0.001887 0.000054 0.002350 -0.049953 0.391173 0.002264 9 C 0.000743 -0.000071 -0.000006 -0.091702 0.246655 -0.000212 10 H -0.000048 0.000001 0.000000 0.003914 -0.044730 -0.000032 11 H 0.000117 0.000000 0.000006 -0.001500 -0.041275 0.001932 12 C 0.000818 0.000007 0.000060 0.001079 -0.091702 0.000144 13 C -0.000012 0.000009 0.000002 0.000818 0.000743 0.000026 14 H 0.000026 0.000000 0.000032 0.000144 -0.000212 0.000013 15 H 0.000009 0.000000 0.000000 0.000007 -0.000071 0.000000 16 H 0.000002 0.000000 0.000000 0.000060 -0.000006 0.000032 7 8 9 10 11 12 1 C 0.000913 0.001887 0.000743 -0.000048 0.000117 0.000818 2 H -0.000063 0.000054 -0.000071 0.000001 0.000000 0.000007 3 H 0.000067 0.002350 -0.000006 0.000000 0.000006 0.000060 4 C -0.048457 -0.049953 -0.091702 0.003914 -0.001500 0.001079 5 C 0.387636 0.391173 0.246655 -0.044730 -0.041275 -0.091702 6 H -0.000440 0.002264 -0.000212 -0.000032 0.001932 0.000144 7 H 0.504485 -0.023299 -0.044730 -0.001538 -0.000991 0.003914 8 H -0.023299 0.500310 -0.041275 -0.000991 0.002894 -0.001500 9 C -0.044730 -0.041275 5.459643 0.387636 0.391173 0.268834 10 H -0.001538 -0.000991 0.387636 0.504485 -0.023299 -0.048457 11 H -0.000991 0.002894 0.391173 -0.023299 0.500310 -0.049953 12 C 0.003914 -0.001500 0.268834 -0.048457 -0.049953 5.267885 13 C -0.000048 0.000117 -0.078617 0.000913 0.001887 0.548317 14 H -0.000032 0.001932 -0.041344 -0.000440 0.002264 0.398270 15 H 0.000001 0.000000 0.002621 -0.000063 0.000054 -0.051179 16 H 0.000000 0.000006 -0.002003 0.000067 0.002350 -0.054760 13 14 15 16 1 C -0.000012 0.000026 0.000009 0.000002 2 H 0.000009 0.000000 0.000000 0.000000 3 H 0.000002 0.000032 0.000000 0.000000 4 C 0.000818 0.000144 0.000007 0.000060 5 C 0.000743 -0.000212 -0.000071 -0.000006 6 H 0.000026 0.000013 0.000000 0.000032 7 H -0.000048 -0.000032 0.000001 0.000000 8 H 0.000117 0.001932 0.000000 0.000006 9 C -0.078617 -0.041344 0.002621 -0.002003 10 H 0.000913 -0.000440 -0.000063 0.000067 11 H 0.001887 0.002264 0.000054 0.002350 12 C 0.548317 0.398270 -0.051179 -0.054760 13 C 5.185871 -0.040424 0.396278 0.399827 14 H -0.040424 0.462417 -0.002170 0.002328 15 H 0.396278 -0.002170 0.467696 -0.021811 16 H 0.399827 0.002328 -0.021811 0.471520 Mulliken atomic charges: 1 1 C -0.415705 2 H 0.208627 3 H 0.202390 4 C -0.191777 5 C -0.457344 6 H 0.217196 7 H 0.222583 8 H 0.214031 9 C -0.457344 10 H 0.222583 11 H 0.214031 12 C -0.191777 13 C -0.415705 14 H 0.217196 15 H 0.208627 16 H 0.202390 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004688 4 C 0.025419 5 C -0.020730 9 C -0.020730 12 C 0.025419 13 C -0.004688 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129394 2 H 0.033173 3 H 0.035325 4 C 0.010932 5 C 0.098532 6 H 0.012447 7 H -0.041569 8 H -0.019445 9 C 0.098532 10 H -0.041569 11 H -0.019445 12 C 0.010932 13 C -0.129394 14 H 0.012447 15 H 0.033173 16 H 0.035325 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060896 2 H 0.000000 3 H 0.000000 4 C 0.023379 5 C 0.037518 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.037518 10 H 0.000000 11 H 0.000000 12 C 0.023379 13 C -0.060896 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.7668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.3632 Z= 0.0000 Tot= 0.3632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9472 YY= -38.1954 ZZ= -36.3205 XY= -0.0035 XZ= 0.5859 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1261 YY= 0.6256 ZZ= 2.5006 XY= -0.0035 XZ= 0.5859 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0218 YYY= 0.6062 ZZZ= 0.0001 XYY= -0.0151 XXY= -7.6855 XXZ= -0.0016 XZZ= 0.0011 YZZ= -1.1667 YYZ= 0.0017 XYZ= 0.9338 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.3160 YYYY= -258.7476 ZZZZ= -99.8303 XXXY= -0.2688 XXXZ= 38.0209 YYYX= -0.1286 YYYZ= 0.0338 ZZZX= 28.7032 ZZZY= 0.0285 XXYY= -131.7794 XXZZ= -117.7735 YYZZ= -63.0206 XXYZ= 0.0143 YYXZ= 11.5448 ZZXY= -0.0517 N-N= 2.192325384764D+02 E-N=-9.767262780399D+02 KE= 2.312753200601D+02 Exact polarizability: 49.851 -0.012 62.032 -6.385 -0.006 55.826 Approx polarizability: 36.620 -0.015 52.541 -4.487 -0.004 52.017 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026174 0.000377775 -0.000026926 2 1 0.000012344 0.000007868 -0.000029023 3 1 0.000039225 0.000076077 0.000340283 4 6 0.000155345 -0.000369849 -0.000099220 5 6 0.000016861 0.000000320 0.000031209 6 1 -0.000027971 -0.000063785 -0.000328816 7 1 -0.000015078 -0.000029875 0.000000370 8 1 0.000009095 0.000001672 0.000039824 9 6 -0.000016862 0.000000287 -0.000031209 10 1 0.000015134 -0.000029847 -0.000000369 11 1 -0.000009098 0.000001654 -0.000039824 12 6 -0.000154645 -0.000370139 0.000099231 13 6 -0.000026888 0.000377726 0.000026914 14 1 0.000028092 -0.000063722 0.000328818 15 1 -0.000012359 0.000007846 0.000029022 16 1 -0.000039369 0.000075992 -0.000340286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377775 RMS 0.000152218 This type of calculation cannot be archived. Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 5 minutes 36.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 04 19:21:03 2013.