Entering Link 1 = C:\G09W\l1.exe PID= 3100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Dec-2009 ****************************************** %chk=D:\Module3\hexadiene\nm607_boat_IRC50ForceConstants.chk --------------------------------------------------------------- # irc=(forward,maxpoints=60,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=60,44=3,57=2,71=1/1,23; 2/9=110,12=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=20,22=1,42=60,44=3,71=1/23(3); 2/9=110,29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110,29=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=20,22=1,42=60,44=3,71=1/23(-8); 2/9=110,29=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//99; ------------------------------- boat IRC50 with force constants ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69182 -1.00425 1.06998 C 0.37161 -0.18243 1.38976 C 0.37161 1.16148 1.07 C 0.37161 1.16148 -1.07 C 0.37161 -0.18243 -1.38976 C -0.69182 -1.00425 -1.06998 H -1.68634 -0.59902 1.0962 H -0.63057 -2.05647 1.27597 H 1.32451 -0.65039 1.56739 H 1.24132 1.75665 1.27667 H -0.55727 1.70049 1.09589 H -0.55727 1.70049 -1.09589 H 1.24132 1.75665 -1.27667 H 1.32451 -0.65039 -1.56739 H -0.63057 -2.05647 -1.27597 H -1.68634 -0.59902 -1.0962 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 = 60 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes 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 -0.691819 -1.004255 1.069980 2 6 0 0.371605 -0.182430 1.389762 3 6 0 0.371605 1.161475 1.069999 4 6 0 0.371605 1.161475 -1.069999 5 6 0 0.371605 -0.182430 -1.389762 6 6 0 -0.691819 -1.004255 -1.069980 7 1 0 -1.686336 -0.599020 1.096203 8 1 0 -0.630566 -2.056468 1.275972 9 1 0 1.324507 -0.650392 1.567394 10 1 0 1.241323 1.756646 1.276671 11 1 0 -0.557271 1.700491 1.095891 12 1 0 -0.557271 1.700491 -1.095891 13 1 0 1.241323 1.756646 -1.276671 14 1 0 1.324507 -0.650392 -1.567394 15 1 0 -0.630566 -2.056468 -1.275972 16 1 0 -1.686336 -0.599020 -1.096203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381495 0.000000 3 C 2.412729 1.381423 0.000000 4 C 3.225022 2.802945 2.139998 0.000000 5 C 2.802963 2.779523 2.802945 1.381423 0.000000 6 C 2.139961 2.802963 3.225022 2.412729 1.381495 7 H 1.074228 2.120105 2.708349 3.467982 3.254027 8 H 1.073935 2.128219 3.376674 4.106468 3.409179 9 H 2.106706 1.076366 2.106724 3.338672 3.141939 10 H 3.376734 2.128195 1.073942 2.572450 3.409734 11 H 2.708215 2.120038 1.074253 2.417525 3.253717 12 H 3.467673 3.253717 2.417525 1.074253 2.120038 13 H 4.106871 3.409734 2.572450 1.073942 2.128195 14 H 3.338643 3.141939 3.338672 2.106724 1.076366 15 H 2.571847 3.409179 4.106468 3.376674 2.128219 16 H 2.417774 3.254027 3.467982 2.708349 2.120105 6 7 8 9 10 6 C 0.000000 7 H 2.417774 0.000000 8 H 2.571847 1.808624 0.000000 9 H 3.338643 3.047923 2.425755 0.000000 10 H 4.106871 3.762037 4.247800 2.425958 0.000000 11 H 3.467673 2.561746 3.761987 3.047959 1.808528 12 H 2.708215 3.371620 4.443630 4.020053 2.977775 13 H 3.376734 4.444197 4.955784 3.726857 2.553343 14 H 2.106706 4.020269 3.726136 3.134789 3.726857 15 H 1.073935 2.977586 2.551943 3.726136 4.955784 16 H 1.074228 2.192406 2.977586 4.020269 4.444197 11 12 13 14 15 11 H 0.000000 12 H 2.191783 0.000000 13 H 2.977775 1.808528 0.000000 14 H 4.020053 3.047959 2.425958 0.000000 15 H 4.443630 3.761987 4.247800 2.425755 0.000000 16 H 3.371620 2.561746 3.762037 3.047923 1.808624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5350087 3.7586984 2.3802212 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.8317907337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.602802419 A.U. after 11 cycles Convg = 0.7937D-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=4652396. 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 4.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-05 1.28D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 8.44D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-10 4.83D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.74D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54063 -0.52290 -0.50443 -0.48519 Alpha occ. eigenvalues -- -0.47663 -0.31348 -0.29212 Alpha virt. eigenvalues -- 0.14563 0.17068 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35700 0.37640 0.38690 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43026 0.48106 0.53552 Alpha virt. eigenvalues -- 0.59316 0.63304 0.84105 0.87177 0.96817 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00490 1.01015 1.07036 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12984 1.16178 1.18653 Alpha virt. eigenvalues -- 1.25689 1.25786 1.31743 1.32587 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37298 1.37361 1.40833 1.41339 Alpha virt. eigenvalues -- 1.43861 1.46683 1.47397 1.61231 1.78594 Alpha virt. eigenvalues -- 1.84860 1.86658 1.97389 2.11072 2.63455 Alpha virt. eigenvalues -- 2.69579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342145 0.439214 -0.105822 -0.020007 -0.032997 0.081177 2 C 0.439214 5.282008 0.439247 -0.032993 -0.086040 -0.032997 3 C -0.105822 0.439247 5.342099 0.081146 -0.032993 -0.020007 4 C -0.020007 -0.032993 0.081146 5.342099 0.439247 -0.105822 5 C -0.032997 -0.086040 -0.032993 0.439247 5.282008 0.439214 6 C 0.081177 -0.032997 -0.020007 -0.105822 0.439214 5.342145 7 H 0.395196 -0.054298 0.000910 0.000332 -0.000076 -0.016279 8 H 0.392454 -0.044226 0.003247 0.000120 0.000418 -0.009496 9 H -0.043453 0.407754 -0.043446 0.000472 -0.000294 0.000475 10 H 0.003246 -0.044219 0.392459 -0.009480 0.000416 0.000120 11 H 0.000910 -0.054315 0.395200 -0.016299 -0.000075 0.000333 12 H 0.000333 -0.000075 -0.016299 0.395200 -0.054315 0.000910 13 H 0.000120 0.000416 -0.009480 0.392459 -0.044219 0.003246 14 H 0.000475 -0.000294 0.000472 -0.043446 0.407754 -0.043453 15 H -0.009496 0.000418 0.000120 0.003247 -0.044226 0.392454 16 H -0.016279 -0.000076 0.000332 0.000910 -0.054298 0.395196 7 8 9 10 11 12 1 C 0.395196 0.392454 -0.043453 0.003246 0.000910 0.000333 2 C -0.054298 -0.044226 0.407754 -0.044219 -0.054315 -0.000075 3 C 0.000910 0.003247 -0.043446 0.392459 0.395200 -0.016299 4 C 0.000332 0.000120 0.000472 -0.009480 -0.016299 0.395200 5 C -0.000076 0.000418 -0.000294 0.000416 -0.000075 -0.054315 6 C -0.016279 -0.009496 0.000475 0.000120 0.000333 0.000910 7 H 0.477393 -0.023480 0.002372 -0.000029 0.001744 -0.000069 8 H -0.023480 0.468332 -0.002368 -0.000059 -0.000029 -0.000004 9 H 0.002372 -0.002368 0.469691 -0.002368 0.002373 -0.000006 10 H -0.000029 -0.000059 -0.002368 0.468341 -0.023492 0.000226 11 H 0.001744 -0.000029 0.002373 -0.023492 0.477459 -0.001577 12 H -0.000069 -0.000004 -0.000006 0.000226 -0.001577 0.477459 13 H -0.000004 -0.000001 -0.000007 -0.000081 0.000226 -0.023492 14 H -0.000006 -0.000007 0.000041 -0.000007 -0.000006 0.002373 15 H 0.000226 -0.000081 -0.000007 -0.000001 -0.000004 -0.000029 16 H -0.001575 0.000226 -0.000006 -0.000004 -0.000069 0.001744 13 14 15 16 1 C 0.000120 0.000475 -0.009496 -0.016279 2 C 0.000416 -0.000294 0.000418 -0.000076 3 C -0.009480 0.000472 0.000120 0.000332 4 C 0.392459 -0.043446 0.003247 0.000910 5 C -0.044219 0.407754 -0.044226 -0.054298 6 C 0.003246 -0.043453 0.392454 0.395196 7 H -0.000004 -0.000006 0.000226 -0.001575 8 H -0.000001 -0.000007 -0.000081 0.000226 9 H -0.000007 0.000041 -0.000007 -0.000006 10 H -0.000081 -0.000007 -0.000001 -0.000004 11 H 0.000226 -0.000006 -0.000004 -0.000069 12 H -0.023492 0.002373 -0.000029 0.001744 13 H 0.468341 -0.002368 -0.000059 -0.000029 14 H -0.002368 0.469691 -0.002368 0.002372 15 H -0.000059 -0.002368 0.468332 -0.023480 16 H -0.000029 0.002372 -0.023480 0.477393 Mulliken atomic charges: 1 1 C -0.427216 2 C -0.219523 3 C -0.427184 4 C -0.427184 5 C -0.219523 6 C -0.427216 7 H 0.217643 8 H 0.214953 9 H 0.208776 10 H 0.214930 11 H 0.217621 12 H 0.217621 13 H 0.214930 14 H 0.208776 15 H 0.214953 16 H 0.217643 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005380 2 C -0.010747 3 C 0.005367 4 C 0.005367 5 C -0.010747 6 C 0.005380 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064333 2 C -0.168877 3 C 0.064405 4 C 0.064405 5 C -0.168877 6 C 0.064333 7 H 0.003698 8 H 0.004941 9 H 0.022912 10 H 0.004913 11 H 0.003674 12 H 0.003674 13 H 0.004913 14 H 0.022912 15 H 0.004941 16 H 0.003698 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072972 2 C -0.145964 3 C 0.072993 4 C 0.072993 5 C -0.145964 6 C 0.072972 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1423 Y= 0.0695 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0607 YY= -35.7978 ZZ= -44.8212 XY= 0.1686 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8326 YY= 3.0954 ZZ= -5.9280 XY= 0.1686 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2818 YYY= -1.3929 ZZZ= 0.0000 XYY= 0.2868 XXY= 1.3876 XXZ= 0.0000 XZZ= 2.0242 YZZ= -0.9882 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5648 YYYY= -267.2449 ZZZZ= -435.1718 XXXY= -44.7586 XXXZ= 0.0000 YYYX= -41.7358 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2800 XXZZ= -83.8532 YYZZ= -108.6096 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0104 N-N= 2.288317907337D+02 E-N=-9.960092056601D+02 KE= 2.312134663526D+02 Exact polarizability: 54.975 9.457 69.596 0.000 0.000 63.748 Approx polarizability: 52.753 10.509 68.999 0.000 0.000 59.555 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064701 0.000003758 -0.000031103 2 6 -0.000067833 -0.000019832 0.000043385 3 6 0.000006252 0.000018875 0.000030687 4 6 0.000006252 0.000018875 -0.000030687 5 6 -0.000067833 -0.000019832 -0.000043385 6 6 0.000064701 0.000003758 0.000031103 7 1 -0.000010538 0.000002608 -0.000002734 8 1 -0.000007269 0.000005745 0.000021891 9 1 0.000004506 0.000007758 -0.000021863 10 1 0.000009874 -0.000010554 -0.000025039 11 1 0.000000307 -0.000008357 0.000007966 12 1 0.000000307 -0.000008357 -0.000007966 13 1 0.000009874 -0.000010554 0.000025039 14 1 0.000004506 0.000007758 0.000021863 15 1 -0.000007269 0.000005745 -0.000021891 16 1 -0.000010538 0.000002608 0.000002734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067833 RMS 0.000025495 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 0.2907 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702154 -1.002721 1.049009 2 6 0 0.367043 -0.172884 1.389762 3 6 0 0.364230 1.161557 1.090967 4 6 0 0.364230 1.161557 -1.090967 5 6 0 0.367043 -0.172884 -1.389762 6 6 0 -0.702154 -1.002721 -1.049009 7 1 0 -1.696644 -0.597662 1.110499 8 1 0 -0.639302 -2.051483 1.274996 9 1 0 1.318299 -0.644188 1.567415 10 1 0 1.235713 1.760101 1.277658 11 1 0 -0.564784 1.700493 1.081606 12 1 0 -0.564784 1.700493 -1.081606 13 1 0 1.235713 1.760101 -1.277658 14 1 0 1.318299 -0.644188 -1.567415 15 1 0 -0.639302 -2.051483 -1.274996 16 1 0 -1.696644 -0.597662 -1.110499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395680 0.000000 3 C 2.413096 1.367487 0.000000 4 C 3.225023 2.816871 2.181935 0.000000 5 C 2.789161 2.779525 2.816871 1.367487 0.000000 6 C 2.098019 2.789161 3.225023 2.413096 1.395680 7 H 1.075576 2.125377 2.709693 3.491205 3.269640 8 H 1.074673 2.134252 3.371138 4.114424 3.412154 9 H 2.116488 1.076372 2.097133 3.352307 3.141960 10 H 3.382424 2.122165 1.073587 2.593863 3.406780 11 H 2.706898 2.114900 1.074061 2.423550 3.238133 12 H 3.444671 3.238133 2.423550 1.074061 2.114900 13 H 4.099011 3.406780 2.593863 1.073587 2.122165 14 H 3.325124 3.141960 3.352307 2.097133 1.076372 15 H 2.550461 3.412154 4.114424 3.371138 2.134252 16 H 2.411755 3.269640 3.491205 2.709693 2.125377 6 7 8 9 10 6 C 0.000000 7 H 2.411755 0.000000 8 H 2.550461 1.805166 0.000000 9 H 3.325124 3.049725 2.428619 0.000000 10 H 4.099011 3.766391 4.247806 2.423094 0.000000 11 H 3.444671 2.561925 3.757695 3.046234 1.812119 12 H 2.706898 3.371639 4.431303 4.007598 2.968412 13 H 3.382424 4.456575 4.955794 3.725838 2.555316 14 H 2.116488 4.032775 3.727195 3.134829 3.725838 15 H 1.074673 2.986997 2.549992 3.727195 4.955794 16 H 1.075576 2.220998 2.986997 4.032775 4.456575 11 12 13 14 15 11 H 0.000000 12 H 2.163213 0.000000 13 H 2.968412 1.812119 0.000000 14 H 4.007598 3.046234 2.423094 0.000000 15 H 4.431303 3.757695 4.247806 2.428619 0.000000 16 H 3.371639 2.561925 3.766391 3.049725 1.805166 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5349328 3.7580966 2.3799456 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.8286571005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.603911754 A.U. after 11 cycles Convg = 0.4492D-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=4652396. 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= 2.67D+01 3.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-09 5.08D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.73D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.74D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 62.50 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 -0.002335215 -0.001356449 -0.012720721 2 6 0.002007547 0.002919164 -0.000052465 3 6 -0.000276170 -0.001121019 0.011959880 4 6 -0.000276170 -0.001121019 -0.011959880 5 6 0.002007547 0.002919164 0.000052464 6 6 -0.002335215 -0.001356449 0.012720721 7 1 0.000232032 -0.000274577 0.000680367 8 1 -0.000058535 0.000177504 -0.000027285 9 1 0.000053648 0.000137117 0.000081421 10 1 0.000013497 -0.000088244 0.000092999 11 1 0.000363197 -0.000393496 -0.000632293 12 1 0.000363197 -0.000393496 0.000632293 13 1 0.000013496 -0.000088245 -0.000092999 14 1 0.000053648 0.000137117 -0.000081421 15 1 -0.000058535 0.000177504 0.000027285 16 1 0.000232032 -0.000274577 -0.000680367 ------------------------------------------------------------------- Cartesian Forces: Max 0.012720721 RMS 0.003693437 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 0.29066 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705420 -1.005070 1.027102 2 6 0 0.370245 -0.167618 1.389481 3 6 0 0.364236 1.158892 1.111233 4 6 0 0.364236 1.158892 -1.111233 5 6 0 0.370245 -0.167618 -1.389481 6 6 0 -0.705420 -1.005070 -1.027102 7 1 0 -1.698303 -0.600503 1.124075 8 1 0 -0.640722 -2.049811 1.274034 9 1 0 1.319578 -0.641846 1.569085 10 1 0 1.237212 1.759884 1.280179 11 1 0 -0.563789 1.696546 1.068500 12 1 0 -0.563789 1.696546 -1.068500 13 1 0 1.237212 1.759884 -1.280179 14 1 0 1.319578 -0.641846 -1.569085 15 1 0 -0.640722 -2.049811 -1.274034 16 1 0 -1.698303 -0.600503 -1.124075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410567 0.000000 3 C 2.415362 1.355392 0.000000 4 C 3.224806 2.830766 2.222467 0.000000 5 C 2.774573 2.778962 2.830766 1.355392 0.000000 6 C 2.054204 2.774573 3.224806 2.415362 1.410567 7 H 1.076520 2.129958 2.711034 3.513708 3.283938 8 H 1.075475 2.139634 3.366336 4.122525 3.414530 9 H 2.127509 1.076282 2.089249 3.367408 3.143125 10 H 3.388634 2.116328 1.073229 2.615747 3.404994 11 H 2.705643 2.109634 1.073373 2.429309 3.223228 12 H 3.422037 3.223228 2.429309 1.073373 2.109634 13 H 4.091740 3.404994 2.615747 1.073229 2.116328 14 H 3.312512 3.143125 3.367408 2.089249 1.076282 15 H 2.528022 3.414530 4.122525 3.366336 2.139634 16 H 2.403550 3.283938 3.513708 2.711034 2.129958 6 7 8 9 10 6 C 0.000000 7 H 2.403550 0.000000 8 H 2.528022 1.800406 0.000000 9 H 3.312512 3.050795 2.431501 0.000000 10 H 4.091740 3.770019 4.247405 2.420446 0.000000 11 H 3.422037 2.562547 3.752780 3.043967 1.814503 12 H 2.705643 3.372083 4.419115 3.996498 2.960390 13 H 3.388634 4.468682 4.956250 3.727384 2.560358 14 H 2.127509 4.045050 3.729406 3.138169 3.727384 15 H 1.075475 2.994979 2.548068 3.729406 4.956250 16 H 1.076520 2.248151 2.994979 4.045050 4.468682 11 12 13 14 15 11 H 0.000000 12 H 2.137000 0.000000 13 H 2.960390 1.814503 0.000000 14 H 3.996498 3.043967 2.420446 0.000000 15 H 4.419115 3.752780 4.247405 2.431501 0.000000 16 H 3.372083 2.562547 3.770019 3.050795 1.800406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5319128 3.7584555 2.3793341 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.8132023937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.607029100 A.U. after 10 cycles Convg = 0.9373D-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=4652396. 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= 2.66D+01 3.78D+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= 7.87D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-07 1.11D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 5.51D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 2.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.77D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003794854 -0.002322072 -0.023671801 2 6 0.003409751 0.004709177 -0.000426153 3 6 -0.000241405 -0.001877979 0.021475099 4 6 -0.000241405 -0.001877979 -0.021475099 5 6 0.003409751 0.004709177 0.000426153 6 6 -0.003794854 -0.002322072 0.023671801 7 1 0.000199965 -0.000398322 0.001109790 8 1 -0.000098489 0.000249460 -0.000223542 9 1 0.000094147 0.000203037 0.000223843 10 1 0.000049164 -0.000045202 0.000395261 11 1 0.000381720 -0.000518100 -0.001071807 12 1 0.000381720 -0.000518100 0.001071807 13 1 0.000049164 -0.000045202 -0.000395261 14 1 0.000094147 0.000203037 -0.000223843 15 1 -0.000098489 0.000249460 0.000223542 16 1 0.000199966 -0.000398322 -0.001109790 ------------------------------------------------------------------- Cartesian Forces: Max 0.023671801 RMS 0.006715257 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 0.58122 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708649 -1.007252 1.004595 2 6 0 0.373365 -0.163256 1.388941 3 6 0 0.364213 1.156985 1.131267 4 6 0 0.364213 1.156985 -1.131267 5 6 0 0.373365 -0.163256 -1.388941 6 6 0 -0.708649 -1.007252 -1.004595 7 1 0 -1.699041 -0.603636 1.135984 8 1 0 -0.641866 -2.048007 1.270909 9 1 0 1.320644 -0.640001 1.571907 10 1 0 1.238144 1.760037 1.285795 11 1 0 -0.562329 1.692622 1.056899 12 1 0 -0.562329 1.692622 -1.056899 13 1 0 1.238144 1.760037 -1.285795 14 1 0 1.320644 -0.640001 -1.571907 15 1 0 -0.641866 -2.048007 -1.270909 16 1 0 -1.699041 -0.603636 -1.135984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425063 0.000000 3 C 2.418884 1.345182 0.000000 4 C 3.224417 2.845095 2.262534 0.000000 5 C 2.759003 2.777881 2.845095 1.345182 0.000000 6 C 2.009190 2.759003 3.224417 2.418884 1.425063 7 H 1.077518 2.133726 2.712347 3.535142 3.296065 8 H 1.076361 2.144041 3.362093 4.129724 3.414349 9 H 2.138866 1.076151 2.082806 3.383943 3.145035 10 H 3.395139 2.111288 1.072989 2.640003 3.406040 11 H 2.704342 2.104770 1.072808 2.435869 3.209663 12 H 3.400072 3.209663 2.435869 1.072808 2.104770 13 H 4.085802 3.406040 2.640003 1.072989 2.111288 14 H 3.300193 3.145035 3.383943 2.082806 1.076151 15 H 2.503108 3.414349 4.129724 3.362093 2.144041 16 H 2.392877 3.296065 3.535142 2.712347 2.133726 6 7 8 9 10 6 C 0.000000 7 H 2.392877 0.000000 8 H 2.503108 1.795002 0.000000 9 H 3.300193 3.051205 2.434036 0.000000 10 H 4.085802 3.773122 4.246865 2.418439 0.000000 11 H 3.400072 2.563430 3.747591 3.041702 1.816216 12 H 2.704342 3.372485 4.406509 3.987147 2.955412 13 H 3.395139 4.480962 4.957053 3.732754 2.571589 14 H 2.138866 4.056168 3.730353 3.143815 3.732754 15 H 1.076361 2.999493 2.541817 3.730353 4.957053 16 H 1.077518 2.271967 2.999493 4.056168 4.480962 11 12 13 14 15 11 H 0.000000 12 H 2.113799 0.000000 13 H 2.955412 1.816216 0.000000 14 H 3.987147 3.041702 2.418439 0.000000 15 H 4.406509 3.747591 4.246865 2.434036 0.000000 16 H 3.372485 2.563430 3.773122 3.051205 1.795002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5275739 3.7588587 2.3784198 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7943961752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.611650269 A.U. after 11 cycles Convg = 0.3620D-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=4652396. 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= 2.62D+01 3.51D+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= 8.15D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-07 9.32D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-09 6.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-12 3.10D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-14 1.94D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 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 -0.004602881 -0.002763653 -0.031706495 2 6 0.004179031 0.004962703 -0.000944516 3 6 -0.000261625 -0.001620122 0.027697432 4 6 -0.000261625 -0.001620122 -0.027697432 5 6 0.004179031 0.004962703 0.000944516 6 6 -0.004602881 -0.002763653 0.031706495 7 1 0.000225171 -0.000493130 0.001200843 8 1 -0.000109810 0.000287665 -0.000541011 9 1 0.000100596 0.000193561 0.000396353 10 1 0.000044462 0.000013688 0.000887082 11 1 0.000425056 -0.000580713 -0.001183908 12 1 0.000425056 -0.000580713 0.001183908 13 1 0.000044462 0.000013688 -0.000887082 14 1 0.000100596 0.000193561 -0.000396353 15 1 -0.000109810 0.000287665 0.000541011 16 1 0.000225171 -0.000493130 -0.001200843 ------------------------------------------------------------------- Cartesian Forces: Max 0.031706495 RMS 0.008784429 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 0.87178 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711674 -1.009177 0.981555 2 6 0 0.376259 -0.159906 1.388111 3 6 0 0.364152 1.155847 1.151070 4 6 0 0.364152 1.155847 -1.151070 5 6 0 0.376259 -0.159906 -1.388111 6 6 0 -0.711674 -1.009177 -0.981555 7 1 0 -1.698917 -0.606994 1.145416 8 1 0 -0.642747 -2.046158 1.265273 9 1 0 1.321394 -0.638806 1.575653 10 1 0 1.238575 1.760550 1.295034 11 1 0 -0.560467 1.689002 1.047477 12 1 0 -0.560467 1.689002 -1.047477 13 1 0 1.238575 1.760550 -1.295034 14 1 0 1.321394 -0.638806 -1.575653 15 1 0 -0.642747 -2.046158 -1.265273 16 1 0 -1.698917 -0.606994 -1.145416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438800 0.000000 3 C 2.423524 1.336990 0.000000 4 C 3.223790 2.859859 2.302140 0.000000 5 C 2.742293 2.776221 2.859859 1.336990 0.000000 6 C 1.963111 2.742293 3.223790 2.423524 1.438800 7 H 1.078541 2.136619 2.713649 3.554956 3.305298 8 H 1.077300 2.147418 3.358530 4.135867 3.411269 9 H 2.150231 1.076011 2.077827 3.401781 3.147462 10 H 3.401930 2.107227 1.072850 2.667153 3.410426 11 H 2.703216 2.100463 1.072336 2.443927 3.198125 12 H 3.379349 3.198125 2.443927 1.072336 2.100463 13 H 4.081386 3.410426 2.667153 1.072850 2.107227 14 H 3.287834 3.147462 3.401781 2.077827 1.076011 15 H 2.475543 3.411269 4.135867 3.358530 2.147418 16 H 2.379161 3.305298 3.554956 2.713649 2.136619 6 7 8 9 10 6 C 0.000000 7 H 2.379161 0.000000 8 H 2.475543 1.789148 0.000000 9 H 3.287834 3.050966 2.436150 0.000000 10 H 4.081386 3.775779 4.246326 2.417130 0.000000 11 H 3.379349 2.564616 3.742408 3.039582 1.817403 12 H 2.703216 3.372899 4.393973 3.980063 2.954492 13 H 3.401930 4.493319 4.958383 3.742273 2.590067 14 H 2.150231 4.065403 3.729523 3.151305 3.742273 15 H 1.077300 2.999684 2.530545 3.729523 4.958383 16 H 1.078541 2.290832 2.999684 4.065403 4.493319 11 12 13 14 15 11 H 0.000000 12 H 2.094954 0.000000 13 H 2.954492 1.817403 0.000000 14 H 3.980063 3.039582 2.417130 0.000000 15 H 4.393973 3.742408 4.246326 2.436150 0.000000 16 H 3.372899 2.564616 3.775779 3.050966 1.789148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5222948 3.7592960 2.3772890 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7766365425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.617212937 A.U. after 11 cycles Convg = 0.3458D-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=4652396. 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= 2.57D+01 3.19D+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= 8.26D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-07 9.31D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 6.69D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.36D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 59.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004727761 -0.002687855 -0.036523396 2 6 0.004316826 0.004162588 -0.001574982 3 6 -0.000308024 -0.000870341 0.030988188 4 6 -0.000308024 -0.000870341 -0.030988188 5 6 0.004316826 0.004162588 0.001574982 6 6 -0.004727761 -0.002687855 0.036523396 7 1 0.000285839 -0.000548675 0.001000872 8 1 -0.000089715 0.000300406 -0.000959624 9 1 0.000065056 0.000116637 0.000557225 10 1 0.000002028 0.000081360 0.001517504 11 1 0.000455751 -0.000554120 -0.001040289 12 1 0.000455751 -0.000554120 0.001040289 13 1 0.000002028 0.000081360 -0.001517504 14 1 0.000065056 0.000116637 -0.000557225 15 1 -0.000089715 0.000300406 0.000959624 16 1 0.000285839 -0.000548675 -0.001000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.036523396 RMS 0.009936750 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 1.16233 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714385 -1.010768 0.958212 2 6 0 0.378854 -0.157537 1.386943 3 6 0 0.364043 1.155364 1.170672 4 6 0 0.364043 1.155364 -1.170672 5 6 0 0.378854 -0.157537 -1.386943 6 6 0 -0.714385 -1.010768 -0.958212 7 1 0 -1.698052 -0.610481 1.151935 8 1 0 -0.643318 -2.044355 1.256868 9 1 0 1.321695 -0.638403 1.580180 10 1 0 1.238467 1.761407 1.308443 11 1 0 -0.558278 1.685925 1.040492 12 1 0 -0.558278 1.685925 -1.040492 13 1 0 1.238467 1.761407 -1.308443 14 1 0 1.321695 -0.638403 -1.580180 15 1 0 -0.643318 -2.044355 -1.256868 16 1 0 -1.698052 -0.610481 -1.151935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451545 0.000000 3 C 2.429047 1.330677 0.000000 4 C 3.222930 2.874947 2.341343 0.000000 5 C 2.724505 2.773886 2.874947 1.330677 0.000000 6 C 1.916425 2.724505 3.222930 2.429047 1.451545 7 H 1.079518 2.138674 2.714921 3.572806 3.311283 8 H 1.078216 2.149846 3.355653 4.140764 3.405092 9 H 2.161277 1.075881 2.074221 3.420802 3.150238 10 H 3.408994 2.104149 1.072794 2.697761 3.418535 11 H 2.702460 2.096807 1.071969 2.453858 3.188889 12 H 3.360259 3.188889 2.453858 1.071969 2.096807 13 H 4.078763 3.418535 2.697761 1.072794 2.104149 14 H 3.275319 3.150238 3.420802 2.074221 1.075881 15 H 2.445391 3.405092 4.140764 3.355653 2.149846 16 H 2.362319 3.311283 3.572806 2.714921 2.138674 6 7 8 9 10 6 C 0.000000 7 H 2.362319 0.000000 8 H 2.445391 1.783107 0.000000 9 H 3.275319 3.050090 2.437726 0.000000 10 H 4.078763 3.778028 4.245892 2.416579 0.000000 11 H 3.360259 2.566123 3.737518 3.037773 1.818182 12 H 2.702460 3.373322 4.381790 3.975515 2.958291 13 H 3.408994 4.505825 4.960419 3.756349 2.616885 14 H 2.161277 4.072359 3.726502 3.160361 3.756349 15 H 1.078216 2.995128 2.513736 3.726502 4.960419 16 H 1.079518 2.303869 2.995128 4.072359 4.505825 11 12 13 14 15 11 H 0.000000 12 H 2.080984 0.000000 13 H 2.958291 1.818182 0.000000 14 H 3.975515 3.037773 2.416579 0.000000 15 H 4.381790 3.737518 4.245892 2.437726 0.000000 16 H 3.373322 2.566123 3.778028 3.050090 1.783107 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5166508 3.7595053 2.3759802 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7654651263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.623241652 A.U. after 11 cycles Convg = 0.2991D-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=4652396. 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= 2.52D+01 2.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-01 1.71D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-03 2.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-07 8.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.64D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 3.66D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 2.29D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 58.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004307722 -0.002231308 -0.038438331 2 6 0.003989445 0.002921142 -0.002239083 3 6 -0.000380427 -0.000090028 0.032133905 4 6 -0.000380427 -0.000090028 -0.032133905 5 6 0.003989445 0.002921142 0.002239083 6 6 -0.004307722 -0.002231308 0.038438331 7 1 0.000342423 -0.000564466 0.000633694 8 1 -0.000050355 0.000286794 -0.001378487 9 1 -0.000004049 0.000002004 0.000677656 10 1 -0.000063022 0.000136176 0.002188850 11 1 0.000473706 -0.000460314 -0.000747923 12 1 0.000473706 -0.000460314 0.000747923 13 1 -0.000063022 0.000136176 -0.002188850 14 1 -0.000004049 0.000002004 -0.000677656 15 1 -0.000050355 0.000286794 0.001378487 16 1 0.000342423 -0.000564466 -0.000633694 ------------------------------------------------------------------- Cartesian Forces: Max 0.038438331 RMS 0.010352806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 1.45287 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716697 -1.011972 0.934871 2 6 0 0.381109 -0.156031 1.385407 3 6 0 0.363869 1.155359 1.190157 4 6 0 0.363869 1.155359 -1.190157 5 6 0 0.381109 -0.156031 -1.385407 6 6 0 -0.716697 -1.011972 -0.934871 7 1 0 -1.696614 -0.614005 1.155432 8 1 0 -0.643546 -2.042659 1.245829 9 1 0 1.321425 -0.638862 1.585338 10 1 0 1.237793 1.762496 1.326371 11 1 0 -0.555801 1.683579 1.036027 12 1 0 -0.555801 1.683579 -1.036027 13 1 0 1.237793 1.762496 -1.326371 14 1 0 1.321425 -0.638862 -1.585338 15 1 0 -0.643546 -2.042659 -1.245829 16 1 0 -1.696614 -0.614005 -1.155432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463146 0.000000 3 C 2.435184 1.325958 0.000000 4 C 3.221909 2.890254 2.380314 0.000000 5 C 2.705828 2.770813 2.890254 1.325958 0.000000 6 C 1.869743 2.705828 3.221909 2.435184 1.463146 7 H 1.080399 2.139991 2.716146 3.588598 3.313991 8 H 1.079056 2.151457 3.353403 4.144422 3.395981 9 H 2.171695 1.075775 2.071789 3.440859 3.153195 10 H 3.416282 2.101937 1.072806 2.732265 3.430509 11 H 2.702243 2.093808 1.071711 2.465909 3.182029 12 H 3.343101 3.182029 2.465909 1.071711 2.093808 13 H 4.078103 3.430509 2.732265 1.072806 2.101937 14 H 3.262607 3.153195 3.440859 2.071789 1.075775 15 H 2.413115 3.395981 4.144422 3.353403 2.151457 16 H 2.342645 3.313991 3.588598 2.716146 2.139991 6 7 8 9 10 6 C 0.000000 7 H 2.342645 0.000000 8 H 2.413115 1.777126 0.000000 9 H 3.262607 3.048606 2.438652 0.000000 10 H 4.078103 3.779911 4.245602 2.416729 0.000000 11 H 3.343101 2.567997 3.733171 3.036354 1.818655 12 H 2.702243 3.373847 4.370288 3.973570 2.967176 13 H 3.416282 4.518612 4.963352 3.775124 2.652742 14 H 2.171695 4.076886 3.721191 3.170675 3.775124 15 H 1.079056 2.985977 2.491658 3.721191 4.963352 16 H 1.080399 2.310865 2.985977 4.076886 4.518612 11 12 13 14 15 11 H 0.000000 12 H 2.072055 0.000000 13 H 2.967176 1.818655 0.000000 14 H 3.973570 3.036354 2.416729 0.000000 15 H 4.370288 3.733171 4.245602 2.438652 0.000000 16 H 3.373847 2.567997 3.779911 3.048606 1.777126 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5113071 3.7589926 2.3744519 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7656994129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.629379830 A.U. after 11 cycles Convg = 0.2416D-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=4652396. 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= 2.47D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-01 1.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-02 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-07 8.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.63D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-12 3.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 2.20D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 57.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003547816 -0.001567813 -0.037925415 2 6 0.003399298 0.001684666 -0.002845088 3 6 -0.000474645 0.000460435 0.031886555 4 6 -0.000474645 0.000460435 -0.031886555 5 6 0.003399298 0.001684666 0.002845088 6 6 -0.003547816 -0.001567813 0.037925415 7 1 0.000374611 -0.000545974 0.000228418 8 1 -0.000002317 0.000259013 -0.001700402 9 1 -0.000091843 -0.000120912 0.000748085 10 1 -0.000138979 0.000158167 0.002813784 11 1 0.000481692 -0.000327580 -0.000402455 12 1 0.000481692 -0.000327580 0.000402455 13 1 -0.000138979 0.000158167 -0.002813784 14 1 -0.000091843 -0.000120912 -0.000748085 15 1 -0.000002317 0.000259013 0.001700402 16 1 0.000374611 -0.000545974 -0.000228418 ------------------------------------------------------------------- Cartesian Forces: Max 0.037925415 RMS 0.010217539 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 1.74342 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718557 -1.012761 0.911889 2 6 0 0.383011 -0.155234 1.383496 3 6 0 0.363612 1.155650 1.209693 4 6 0 0.363612 1.155650 -1.209693 5 6 0 0.383011 -0.155234 -1.383496 6 6 0 -0.718557 -1.012761 -0.911889 7 1 0 -1.694770 -0.617477 1.156130 8 1 0 -0.643406 -2.041069 1.232643 9 1 0 1.320498 -0.640191 1.590983 10 1 0 1.236534 1.763624 1.349045 11 1 0 -0.553035 1.682091 1.034043 12 1 0 -0.553035 1.682091 -1.034043 13 1 0 1.236534 1.763624 -1.349045 14 1 0 1.320498 -0.640191 -1.590983 15 1 0 -0.643406 -2.041069 -1.232643 16 1 0 -1.694770 -0.617477 -1.156130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473505 0.000000 3 C 2.441676 1.322498 0.000000 4 C 3.220901 2.905757 2.419386 0.000000 5 C 2.686558 2.766992 2.905757 1.322498 0.000000 6 C 1.823777 2.686558 3.220901 2.441676 1.473505 7 H 1.081155 2.140686 2.717312 3.602504 3.313690 8 H 1.079792 2.152363 3.351661 4.147060 3.384390 9 H 2.181220 1.075693 2.070280 3.461858 3.156199 10 H 3.423711 2.100406 1.072867 2.771059 3.446346 11 H 2.702692 2.091425 1.071557 2.480269 3.177489 12 H 3.328103 3.177489 2.480269 1.071557 2.091425 13 H 4.079524 3.446346 2.771059 1.072867 2.100406 14 H 3.249756 3.156199 3.461858 2.070280 1.075693 15 H 2.379513 3.384390 4.147060 3.351661 2.152363 16 H 2.320763 3.313690 3.602504 2.717312 2.140686 6 7 8 9 10 6 C 0.000000 7 H 2.320763 0.000000 8 H 2.379513 1.771393 0.000000 9 H 3.249756 3.046547 2.438808 0.000000 10 H 4.079524 3.781455 4.245400 2.417418 0.000000 11 H 3.328103 2.570306 3.729548 3.035342 1.818910 12 H 2.702692 3.374674 4.359811 3.974151 2.981328 13 H 3.423711 4.531897 4.967392 3.798571 2.698091 14 H 2.181220 4.079091 3.713791 3.181966 3.798571 15 H 1.079792 2.972914 2.465286 3.713791 4.967392 16 H 1.081155 2.312260 2.972914 4.079091 4.531897 11 12 13 14 15 11 H 0.000000 12 H 2.068086 0.000000 13 H 2.981328 1.818910 0.000000 14 H 3.974151 3.035342 2.417418 0.000000 15 H 4.359811 3.729548 4.245400 2.438808 0.000000 16 H 3.374674 2.570306 3.781455 3.046547 1.771393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5069050 3.7569759 2.3725405 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7786243932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.635365583 A.U. after 11 cycles Convg = 0.1999D-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=4652396. 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 2.58D+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= 8.18D-01 1.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-02 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-07 8.48D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-09 6.75D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-12 3.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 2.15D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 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 -0.002635123 -0.000841970 -0.035422966 2 6 0.002709640 0.000673870 -0.003300332 3 6 -0.000584965 0.000712795 0.030799516 4 6 -0.000584965 0.000712795 -0.030799516 5 6 0.002709640 0.000673870 0.003300332 6 6 -0.002635123 -0.000841970 0.035422966 7 1 0.000379406 -0.000500100 -0.000118343 8 1 0.000047271 0.000230219 -0.001861072 9 1 -0.000182213 -0.000230251 0.000770652 10 1 -0.000217365 0.000137113 0.003331305 11 1 0.000483349 -0.000181677 -0.000065371 12 1 0.000483349 -0.000181677 0.000065371 13 1 -0.000217366 0.000137113 -0.003331305 14 1 -0.000182213 -0.000230251 -0.000770652 15 1 0.000047271 0.000230219 0.001861072 16 1 0.000379406 -0.000500100 0.000118343 ------------------------------------------------------------------- Cartesian Forces: Max 0.035422966 RMS 0.009675204 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 2.03397 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719935 -1.013121 0.889683 2 6 0 0.384569 -0.154993 1.381239 3 6 0 0.363245 1.156071 1.229540 4 6 0 0.363245 1.156071 -1.229540 5 6 0 0.384569 -0.154993 -1.381239 6 6 0 -0.719935 -1.013121 -0.889683 7 1 0 -1.692657 -0.620801 1.154507 8 1 0 -0.642873 -2.039532 1.218060 9 1 0 1.318865 -0.642357 1.597005 10 1 0 1.234662 1.764535 1.376679 11 1 0 -0.549955 1.681542 1.034480 12 1 0 -0.549955 1.681542 -1.034480 13 1 0 1.234662 1.764535 -1.376679 14 1 0 1.318865 -0.642357 -1.597005 15 1 0 -0.642873 -2.039532 -1.218060 16 1 0 -1.692657 -0.620801 -1.154507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482545 0.000000 3 C 2.448300 1.319984 0.000000 4 C 3.220215 2.921560 2.459081 0.000000 5 C 2.667096 2.762478 2.921560 1.319984 0.000000 6 C 1.779367 2.667096 3.220215 2.448300 1.482545 7 H 1.081773 2.140853 2.718389 3.614926 3.310869 8 H 1.080412 2.152615 3.350267 4.149084 3.370976 9 H 2.189629 1.075634 2.069440 3.483807 3.159172 10 H 3.431178 2.099349 1.072961 2.814600 3.466028 11 H 2.703898 2.089602 1.071495 2.497167 3.175200 12 H 3.315495 3.175200 2.497167 1.071495 2.089602 13 H 4.083162 3.466028 2.814600 1.072961 2.099349 14 H 3.236942 3.159172 3.483807 2.069440 1.075634 15 H 2.345643 3.370976 4.149084 3.350267 2.152615 16 H 2.297568 3.310869 3.614926 2.718389 2.140853 6 7 8 9 10 6 C 0.000000 7 H 2.297568 0.000000 8 H 2.345643 1.766036 0.000000 9 H 3.236942 3.043934 2.438056 0.000000 10 H 4.083162 3.782642 4.245141 2.418421 0.000000 11 H 3.315495 2.573122 3.726758 3.034704 1.819022 12 H 2.703898 3.376125 4.350743 3.977148 3.000905 13 H 3.431178 4.545979 4.972799 3.826619 2.753357 14 H 2.189629 4.079283 3.704741 3.194010 3.826619 15 H 1.080412 2.957011 2.436120 3.704741 4.972799 16 H 1.081773 2.309014 2.957011 4.079283 4.545979 11 12 13 14 15 11 H 0.000000 12 H 2.068961 0.000000 13 H 3.000905 1.819022 0.000000 14 H 3.977148 3.034704 2.418421 0.000000 15 H 4.350743 3.726758 4.245141 2.438056 0.000000 16 H 3.376125 2.573122 3.782642 3.043934 1.766036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5040013 3.7523228 2.3699257 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7996835374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.641001817 A.U. after 11 cycles Convg = 0.1920D-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=4652396. 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= 2.41D+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= 8.13D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-02 2.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-07 9.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-09 6.90D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-12 3.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 2.18D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001713803 -0.000158211 -0.031305532 2 6 0.002034648 -0.000044272 -0.003519502 3 6 -0.000702006 0.000708143 0.029224254 4 6 -0.000702006 0.000708143 -0.029224254 5 6 0.002034648 -0.000044272 0.003519502 6 6 -0.001713803 -0.000158211 0.031305532 7 1 0.000361585 -0.000432209 -0.000351695 8 1 0.000093200 0.000207889 -0.001836418 9 1 -0.000260647 -0.000312753 0.000752518 10 1 -0.000292772 0.000072922 0.003704056 11 1 0.000479795 -0.000041508 0.000233659 12 1 0.000479795 -0.000041508 -0.000233659 13 1 -0.000292772 0.000072922 -0.003704056 14 1 -0.000260647 -0.000312753 -0.000752518 15 1 0.000093200 0.000207889 0.001836418 16 1 0.000361585 -0.000432209 0.000351695 ------------------------------------------------------------------- Cartesian Forces: Max 0.031305532 RMS 0.008834765 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 2.32451 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720823 -1.013052 0.868786 2 6 0 0.385814 -0.155175 1.378711 3 6 0 0.362738 1.156486 1.250049 4 6 0 0.362738 1.156486 -1.250049 5 6 0 0.385814 -0.155175 -1.378711 6 6 0 -0.720823 -1.013052 -0.868786 7 1 0 -1.690377 -0.623862 1.151220 8 1 0 -0.641921 -2.037966 1.203014 9 1 0 1.316525 -0.645298 1.603323 10 1 0 1.232132 1.764927 1.409536 11 1 0 -0.546519 1.681993 1.037363 12 1 0 -0.546519 1.681993 -1.037363 13 1 0 1.232132 1.764927 -1.409536 14 1 0 1.316525 -0.645298 -1.603323 15 1 0 -0.641921 -2.037966 -1.203014 16 1 0 -1.690377 -0.623862 -1.151220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490175 0.000000 3 C 2.454865 1.318159 0.000000 4 C 3.220320 2.937919 2.500098 0.000000 5 C 2.647988 2.757423 2.937919 1.318159 0.000000 6 C 1.737572 2.647988 3.220320 2.454865 1.490175 7 H 1.082254 2.140558 2.719317 3.626433 3.306174 8 H 1.080918 2.152210 3.349041 4.151070 3.356553 9 H 2.196719 1.075590 2.069043 3.506832 3.162115 10 H 3.438548 2.098571 1.073072 2.863466 3.489609 11 H 2.705932 2.088290 1.071514 2.516974 3.175192 12 H 3.305609 3.175192 2.516974 1.071514 2.088290 13 H 4.089248 3.489609 2.863466 1.073072 2.098571 14 H 3.224493 3.162115 3.506832 2.069043 1.075590 15 H 2.312797 3.356553 4.151070 3.349041 2.152210 16 H 2.274187 3.306174 3.626433 2.719317 2.140558 6 7 8 9 10 6 C 0.000000 7 H 2.274187 0.000000 8 H 2.312797 1.761145 0.000000 9 H 3.224493 3.040776 2.436243 0.000000 10 H 4.089248 3.783398 4.244611 2.419476 0.000000 11 H 3.305609 2.576498 3.724867 3.034392 1.819064 12 H 2.705932 3.378650 4.343557 3.982517 3.026185 13 H 3.438548 4.561233 4.979909 3.859227 2.819072 14 H 2.196719 4.077920 3.694667 3.206647 3.859227 15 H 1.080918 2.939621 2.406029 3.694667 4.979909 16 H 1.082254 2.302440 2.939621 4.077920 4.561233 11 12 13 14 15 11 H 0.000000 12 H 2.074725 0.000000 13 H 3.026185 1.819064 0.000000 14 H 3.982517 3.034392 2.419476 0.000000 15 H 4.343557 3.724867 4.244611 2.436243 0.000000 16 H 3.378650 2.576498 3.783398 3.040776 1.761145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5030537 3.7434765 2.3661002 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.8164916486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.646141465 A.U. after 11 cycles Convg = 0.1994D-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=4652396. 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= 2.38D+01 2.54D+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= 8.07D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-02 2.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-07 9.55D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.15D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.29D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000887732 0.000412290 -0.025953844 2 6 0.001450729 -0.000477692 -0.003428875 3 6 -0.000812110 0.000527728 0.027360955 4 6 -0.000812110 0.000527728 -0.027360955 5 6 0.001450729 -0.000477692 0.003428875 6 6 -0.000887732 0.000412290 0.025953844 7 1 0.000326988 -0.000346439 -0.000454038 8 1 0.000130227 0.000192394 -0.001639346 9 1 -0.000315192 -0.000361778 0.000702116 10 1 -0.000361980 -0.000026657 0.003909577 11 1 0.000469070 0.000080154 0.000486290 12 1 0.000469070 0.000080154 -0.000486290 13 1 -0.000361981 -0.000026657 -0.003909577 14 1 -0.000315192 -0.000361778 -0.000702116 15 1 0.000130227 0.000192394 0.001639346 16 1 0.000326988 -0.000346439 0.000454038 ------------------------------------------------------------------- Cartesian Forces: Max 0.027360955 RMS 0.007794194 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 2.61501 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721230 -1.012563 0.849897 2 6 0 0.386792 -0.155665 1.376074 3 6 0 0.362056 1.156786 1.271617 4 6 0 0.362056 1.156786 -1.271617 5 6 0 0.386792 -0.155665 -1.376074 6 6 0 -0.721230 -1.012563 -0.849897 7 1 0 -1.688014 -0.626494 1.147050 8 1 0 -0.640547 -2.036293 1.188586 9 1 0 1.313539 -0.648924 1.609867 10 1 0 1.228891 1.764464 1.447863 11 1 0 -0.542704 1.683491 1.042874 12 1 0 -0.542704 1.683491 -1.042874 13 1 0 1.228891 1.764464 -1.447863 14 1 0 1.313539 -0.648924 -1.609867 15 1 0 -0.640547 -2.036293 -1.188586 16 1 0 -1.688014 -0.626494 -1.147050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496279 0.000000 3 C 2.461185 1.316833 0.000000 4 C 3.221863 2.955233 2.543233 0.000000 5 C 2.630006 2.752147 2.955233 1.316833 0.000000 6 C 1.699793 2.630006 3.221863 2.461185 1.496279 7 H 1.082599 2.139848 2.719998 3.637695 3.300402 8 H 1.081315 2.151125 3.347814 4.153740 3.342105 9 H 2.202289 1.075558 2.068894 3.531127 3.165124 10 H 3.445638 2.097899 1.073191 2.918261 3.517193 11 H 2.708841 2.087457 1.071603 2.540251 3.177698 12 H 3.298964 3.177698 2.540251 1.071603 2.087457 13 H 4.098116 3.517193 2.918261 1.073191 2.097899 14 H 3.212936 3.165124 3.531127 2.068894 1.075558 15 H 2.282530 3.342105 4.153740 3.347814 2.151125 16 H 2.252003 3.300402 3.637695 2.719998 2.139848 6 7 8 9 10 6 C 0.000000 7 H 2.252003 0.000000 8 H 2.282530 1.756827 0.000000 9 H 3.212936 3.037107 2.433254 0.000000 10 H 4.098116 3.783583 4.243557 2.420301 0.000000 11 H 3.298964 2.580430 3.723922 3.034351 1.819100 12 H 2.708841 3.382829 4.338868 3.990343 3.057594 13 H 3.445638 4.578056 4.989130 3.896322 2.895726 14 H 2.202289 4.075588 3.684370 3.219734 3.896322 15 H 1.081315 2.922313 2.377172 3.684370 4.989130 16 H 1.082599 2.294101 2.922313 4.075588 4.578056 11 12 13 14 15 11 H 0.000000 12 H 2.085748 0.000000 13 H 3.057594 1.819100 0.000000 14 H 3.990343 3.034351 2.420301 0.000000 15 H 4.338868 3.723922 4.243557 2.433254 0.000000 16 H 3.382829 2.580430 3.783583 3.037107 1.756827 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5044108 3.7284350 2.3603566 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.8071430518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.650690836 A.U. after 11 cycles Convg = 0.2146D-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=4652396. 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 2.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.01D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-02 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-07 9.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.52D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-12 3.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 2.42D-08. Inverted reduced A of dimension 313 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 -0.000229281 0.000824551 -0.019879394 2 6 0.001006932 -0.000663762 -0.002976259 3 6 -0.000897990 0.000256664 0.025315807 4 6 -0.000897990 0.000256665 -0.025315807 5 6 0.001006932 -0.000663762 0.002976259 6 6 -0.000229281 0.000824551 0.019879394 7 1 0.000280433 -0.000248040 -0.000438226 8 1 0.000152199 0.000179313 -0.001315182 9 1 -0.000336712 -0.000375391 0.000628158 10 1 -0.000422232 -0.000147511 0.003933957 11 1 0.000446650 0.000174175 0.000694689 12 1 0.000446650 0.000174175 -0.000694689 13 1 -0.000422232 -0.000147511 -0.003933957 14 1 -0.000336712 -0.000375391 -0.000628158 15 1 0.000152199 0.000179313 0.001315182 16 1 0.000280433 -0.000248040 0.000438226 ------------------------------------------------------------------- Cartesian Forces: Max 0.025315807 RMS 0.006668184 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 2.90543 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721191 -1.011685 0.833872 2 6 0 0.387574 -0.156349 1.373622 3 6 0 0.361168 1.156880 1.294571 4 6 0 0.361168 1.156880 -1.294571 5 6 0 0.387574 -0.156349 -1.373622 6 6 0 -0.721191 -1.011685 -0.833872 7 1 0 -1.685653 -0.628482 1.142845 8 1 0 -0.638821 -2.034477 1.175928 9 1 0 1.310083 -0.653080 1.616535 10 1 0 1.224901 1.762811 1.491551 11 1 0 -0.538559 1.686032 1.051368 12 1 0 -0.538559 1.686032 -1.051368 13 1 0 1.224901 1.762811 -1.491551 14 1 0 1.310083 -0.653080 -1.616535 15 1 0 -0.638821 -2.034477 -1.175928 16 1 0 -1.685653 -0.628482 -1.142845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500762 0.000000 3 C 2.467066 1.315871 0.000000 4 C 3.225592 2.973974 2.589141 0.000000 5 C 2.614190 2.747245 2.973974 1.315871 0.000000 6 C 1.667745 2.614190 3.225592 2.467066 1.500762 7 H 1.082819 2.138793 2.720297 3.649382 3.294509 8 H 1.081615 2.149403 3.346463 4.157896 3.328822 9 H 2.206180 1.075533 2.068829 3.556814 3.168407 10 H 3.452194 2.097189 1.073307 2.979205 3.548734 11 H 2.712625 2.087089 1.071755 2.567672 3.183185 12 H 3.296234 3.183185 2.567672 1.071755 2.087089 13 H 4.110072 3.548734 2.979205 1.073307 2.097189 14 H 3.202993 3.168407 3.556814 2.068829 1.075533 15 H 2.256587 3.328822 4.157896 3.346463 2.149403 16 H 2.232587 3.294509 3.649382 2.720297 2.138793 6 7 8 9 10 6 C 0.000000 7 H 2.232587 0.000000 8 H 2.256587 1.753219 0.000000 9 H 3.202993 3.033055 2.429119 0.000000 10 H 4.110072 3.783015 4.241754 2.420621 0.000000 11 H 3.296234 2.584795 3.723944 3.034524 1.819189 12 H 2.712625 3.389302 4.337405 4.000828 3.095501 13 H 3.452194 4.596700 5.000830 3.937510 2.983102 14 H 2.206180 4.072986 3.674824 3.233070 3.937510 15 H 1.081615 2.906783 2.351855 3.674824 5.000830 16 H 1.082819 2.285690 2.906783 4.072986 4.596700 11 12 13 14 15 11 H 0.000000 12 H 2.102736 0.000000 13 H 3.095501 1.819189 0.000000 14 H 4.000828 3.034524 2.420621 0.000000 15 H 4.337405 3.723944 4.241754 2.429119 0.000000 16 H 3.389302 2.584795 3.783015 3.033055 1.753219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5082516 3.7050084 2.3518682 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7408721441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.654624462 A.U. after 11 cycles Convg = 0.2251D-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=4652396. 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= 2.36D+01 2.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-02 2.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-07 1.01D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-09 7.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 3.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 2.48D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219476 0.001061679 -0.013829890 2 6 0.000724925 -0.000656781 -0.002162126 3 6 -0.000942943 -0.000030598 0.023153590 4 6 -0.000942943 -0.000030598 -0.023153590 5 6 0.000724925 -0.000656781 0.002162126 6 6 0.000219476 0.001061678 0.013829890 7 1 0.000227158 -0.000146145 -0.000342428 8 1 0.000153336 0.000163646 -0.000936907 9 1 -0.000320468 -0.000356450 0.000540494 10 1 -0.000468351 -0.000268735 0.003774570 11 1 0.000406866 0.000233386 0.000862638 12 1 0.000406866 0.000233386 -0.000862638 13 1 -0.000468351 -0.000268735 -0.003774570 14 1 -0.000320468 -0.000356450 -0.000540494 15 1 0.000153336 0.000163646 0.000936907 16 1 0.000227158 -0.000146145 0.000342428 ------------------------------------------------------------------- Cartesian Forces: Max 0.023153590 RMS 0.005598344 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 = 0.29029 NET REACTION COORDINATE UP TO THIS POINT = 3.19571 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720779 -1.010475 0.821451 2 6 0 0.388256 -0.157115 1.371810 3 6 0 0.360063 1.156707 1.318966 4 6 0 0.360063 1.156707 -1.318966 5 6 0 0.388256 -0.157115 -1.371810 6 6 0 -0.720779 -1.010475 -0.821451 7 1 0 -1.683392 -0.629598 1.139358 8 1 0 -0.636935 -2.032542 1.166002 9 1 0 1.306490 -0.657510 1.623159 10 1 0 1.220214 1.759757 1.539573 11 1 0 -0.534285 1.689473 1.063230 12 1 0 -0.534285 1.689473 -1.063230 13 1 0 1.220214 1.759757 -1.539573 14 1 0 1.306490 -0.657510 -1.623159 15 1 0 -0.636935 -2.032542 -1.166002 16 1 0 -1.683392 -0.629598 -1.139358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503688 0.000000 3 C 2.472331 1.315186 0.000000 4 C 3.232071 2.994529 2.637932 0.000000 5 C 2.601649 2.743621 2.994529 1.315186 0.000000 6 C 1.642902 2.601649 3.232071 2.472331 1.503688 7 H 1.082938 2.137522 2.720084 3.661960 3.289519 8 H 1.081835 2.147231 3.344953 4.164178 3.317942 9 H 2.208425 1.075512 2.068730 3.583743 3.172285 10 H 3.457939 2.096354 1.073405 3.045452 3.583672 11 H 2.717160 2.087149 1.071960 2.599722 3.192239 12 H 3.297957 3.192239 2.599722 1.071960 2.087149 13 H 4.125055 3.583672 3.045452 1.073405 2.096354 14 H 3.195391 3.172285 3.583743 2.068730 1.075512 15 H 2.236430 3.317942 4.164178 3.344953 2.147231 16 H 2.217310 3.289519 3.661960 2.720084 2.137522 6 7 8 9 10 6 C 0.000000 7 H 2.217310 0.000000 8 H 2.236430 1.750439 0.000000 9 H 3.195391 3.028901 2.424171 0.000000 10 H 4.125055 3.781551 4.239115 2.420251 0.000000 11 H 3.297957 2.589273 3.724848 3.034848 1.819371 12 H 2.717160 3.398519 4.339748 4.014159 3.139712 13 H 3.457939 4.616993 5.015045 3.981646 3.079146 14 H 2.208425 4.070833 3.667020 3.246319 3.981646 15 H 1.081835 2.894479 2.332004 3.667020 5.015045 16 H 1.082938 2.278716 2.894479 4.070833 4.616993 11 12 13 14 15 11 H 0.000000 12 H 2.126460 0.000000 13 H 3.139712 1.819371 0.000000 14 H 4.014159 3.034848 2.420251 0.000000 15 H 4.339748 3.724848 4.239115 2.424171 0.000000 16 H 3.398519 2.589273 3.781551 3.028901 1.750439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5144656 3.6716813 2.3399884 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.5864377862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.657990810 A.U. after 10 cycles Convg = 0.9802D-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=4652396. 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= 2.35D+01 2.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-02 2.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-07 1.02D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-09 8.15D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-12 3.37D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 2.45D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459982 0.001146666 -0.008685890 2 6 0.000588610 -0.000532426 -0.001090499 3 6 -0.000941553 -0.000280270 0.020940782 4 6 -0.000941553 -0.000280270 -0.020940782 5 6 0.000588610 -0.000532426 0.001090499 6 6 0.000459982 0.001146666 0.008685890 7 1 0.000174930 -0.000053922 -0.000221052 8 1 0.000132282 0.000144114 -0.000589529 9 1 -0.000270333 -0.000314255 0.000450693 10 1 -0.000490360 -0.000363786 0.003454757 11 1 0.000346441 0.000253879 0.000989607 12 1 0.000346441 0.000253879 -0.000989607 13 1 -0.000490360 -0.000363786 -0.003454757 14 1 -0.000270333 -0.000314255 -0.000450693 15 1 0.000132282 0.000144114 0.000589529 16 1 0.000174930 -0.000053922 0.000221052 ------------------------------------------------------------------- Cartesian Forces: Max 0.020940782 RMS 0.004710745 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 = 0.29021 NET REACTION COORDINATE UP TO THIS POINT = 3.48592 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720109 -1.009013 0.812740 2 6 0 0.388941 -0.157863 1.371125 3 6 0 0.358760 1.156240 1.344498 4 6 0 0.358760 1.156240 -1.344498 5 6 0 0.388941 -0.157863 -1.371125 6 6 0 -0.720109 -1.009013 -0.812740 7 1 0 -1.681304 -0.629721 1.136959 8 1 0 -0.635195 -2.030552 1.159109 9 1 0 1.303191 -0.661915 1.629537 10 1 0 1.215015 1.755368 1.589852 11 1 0 -0.530246 1.693459 1.078624 12 1 0 -0.530246 1.693459 -1.078624 13 1 0 1.215015 1.755368 -1.589852 14 1 0 1.303191 -0.661915 -1.629537 15 1 0 -0.635195 -2.030552 -1.159109 16 1 0 -1.681304 -0.629721 -1.136959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505405 0.000000 3 C 2.476903 1.314719 0.000000 4 C 3.241289 3.017016 2.688996 0.000000 5 C 2.593013 2.742251 3.017016 1.314719 0.000000 6 C 1.625480 2.593013 3.241289 2.476903 1.505405 7 H 1.082994 2.136212 2.719300 3.675479 3.286191 8 H 1.082000 2.144941 3.343346 4.172725 3.310273 9 H 2.209383 1.075499 2.068547 3.611443 3.177089 10 H 3.462717 2.095397 1.073464 3.114889 3.620806 11 H 2.722149 2.087547 1.072205 2.636371 3.205240 12 H 3.304037 3.205240 2.636371 1.072205 2.087547 13 H 4.142337 3.620806 3.114889 1.073464 2.095397 14 H 3.190444 3.177089 3.611443 2.068547 1.075499 15 H 2.222373 3.310273 4.172725 3.343346 2.144941 16 H 2.206600 3.286191 3.675479 2.719300 2.136212 6 7 8 9 10 6 C 0.000000 7 H 2.206600 0.000000 8 H 2.222373 1.748474 0.000000 9 H 3.190444 3.025042 2.419051 0.000000 10 H 4.142337 3.779210 4.235801 2.419216 0.000000 11 H 3.304037 2.593358 3.726359 3.035256 1.819649 12 H 2.722149 3.410412 4.345885 4.030311 3.189127 13 H 3.462717 4.638191 5.031228 4.026847 3.179704 14 H 2.209383 4.069612 3.661564 3.259074 4.026847 15 H 1.082000 2.885931 2.318217 3.661564 5.031228 16 H 1.082994 2.273918 2.885931 4.069612 4.638191 11 12 13 14 15 11 H 0.000000 12 H 2.157248 0.000000 13 H 3.189127 1.819649 0.000000 14 H 4.030311 3.035256 2.419216 0.000000 15 H 4.345885 3.726359 4.235801 2.419051 0.000000 16 H 3.410412 2.593358 3.779210 3.025042 1.748474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5226406 3.6287147 2.3246750 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.3288592397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.660884406 A.U. after 10 cycles Convg = 0.9194D-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=4652396. 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= 2.34D+01 2.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-02 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-07 1.02D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-09 8.05D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 2.45D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547179 0.001143357 -0.005026620 2 6 0.000544108 -0.000378057 0.000024105 3 6 -0.000908456 -0.000471114 0.018758577 4 6 -0.000908456 -0.000471114 -0.018758577 5 6 0.000544108 -0.000378057 -0.000024105 6 6 0.000547179 0.001143357 0.005026620 7 1 0.000132086 0.000017236 -0.000122252 8 1 0.000095831 0.000124150 -0.000334369 9 1 -0.000201502 -0.000263201 0.000368897 10 1 -0.000478644 -0.000411363 0.003034412 11 1 0.000269399 0.000238991 0.001071271 12 1 0.000269399 0.000238991 -0.001071271 13 1 -0.000478644 -0.000411363 -0.003034412 14 1 -0.000201502 -0.000263201 -0.000368897 15 1 0.000095831 0.000124150 0.000334369 16 1 0.000132086 0.000017236 0.000122252 ------------------------------------------------------------------- Cartesian Forces: Max 0.018758577 RMS 0.004039095 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 = 0.29027 NET REACTION COORDINATE UP TO THIS POINT = 3.77620 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719278 -1.007347 0.807057 2 6 0 0.389702 -0.158546 1.371864 3 6 0 0.357295 1.155482 1.370715 4 6 0 0.357295 1.155482 -1.370715 5 6 0 0.389702 -0.158546 -1.371864 6 6 0 -0.719278 -1.007347 -0.807057 7 1 0 -1.679394 -0.628886 1.135507 8 1 0 -0.633882 -2.028545 1.154729 9 1 0 1.300520 -0.666086 1.635511 10 1 0 1.209559 1.749979 1.640126 11 1 0 -0.526843 1.697510 1.097386 12 1 0 -0.526843 1.697510 -1.097386 13 1 0 1.209559 1.749979 -1.640126 14 1 0 1.300520 -0.666086 -1.635511 15 1 0 -0.633882 -2.028545 -1.154729 16 1 0 -1.679394 -0.628886 -1.135507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506421 0.000000 3 C 2.480836 1.314428 0.000000 4 C 3.252619 3.041293 2.741431 0.000000 5 C 2.588049 2.743728 3.041293 1.314428 0.000000 6 C 1.614115 2.588049 3.252619 2.480836 1.506421 7 H 1.083022 2.135004 2.717976 3.689610 3.284705 8 H 1.082133 2.142841 3.341723 4.183100 3.305796 9 H 2.209611 1.075498 2.068309 3.639393 3.183000 10 H 3.466593 2.094421 1.073482 3.185113 3.658786 11 H 2.727192 2.088142 1.072475 2.677129 3.222141 12 H 3.313637 3.222141 2.677129 1.072475 2.088142 13 H 4.160765 3.658786 3.185113 1.073482 2.094421 14 H 3.187818 3.183000 3.639393 2.068309 1.075498 15 H 2.213310 3.305796 4.183100 3.341723 2.142841 16 H 2.199685 3.284705 3.689610 2.717976 2.135004 6 7 8 9 10 6 C 0.000000 7 H 2.199685 0.000000 8 H 2.213310 1.747144 0.000000 9 H 3.187818 3.021800 2.414407 0.000000 10 H 4.160765 3.776201 4.232155 2.417781 0.000000 11 H 3.313637 2.596526 3.728034 3.035691 1.820004 12 H 2.727192 3.424369 4.355108 4.049021 3.242194 13 H 3.466593 4.659312 5.048439 4.071295 3.280252 14 H 2.209611 4.069375 3.658366 3.271022 4.071295 15 H 1.082133 2.880507 2.309457 3.658366 5.048439 16 H 1.083022 2.271015 2.880507 4.069375 4.659312 11 12 13 14 15 11 H 0.000000 12 H 2.194772 0.000000 13 H 3.242194 1.820004 0.000000 14 H 4.049021 3.035691 2.417781 0.000000 15 H 4.355108 3.728034 4.232155 2.414407 0.000000 16 H 3.424369 2.596526 3.776201 3.021800 1.747144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5323406 3.5781255 2.3065557 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.9783765103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.663397992 A.U. after 10 cycles Convg = 0.8486D-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=4652396. 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= 2.34D+01 2.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-02 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 9.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-09 7.75D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-14 2.44D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000559615 0.001120914 -0.002806725 2 6 0.000531911 -0.000254727 0.000957559 3 6 -0.000867287 -0.000612286 0.016679344 4 6 -0.000867287 -0.000612286 -0.016679344 5 6 0.000531911 -0.000254727 -0.000957559 6 6 0.000559615 0.001120914 0.002806725 7 1 0.000102147 0.000064909 -0.000064560 8 1 0.000055908 0.000107940 -0.000181116 9 1 -0.000133214 -0.000215638 0.000298703 10 1 -0.000436284 -0.000411134 0.002589179 11 1 0.000187204 0.000200023 0.001106501 12 1 0.000187204 0.000200023 -0.001106501 13 1 -0.000436284 -0.000411134 -0.002589179 14 1 -0.000133214 -0.000215638 -0.000298703 15 1 0.000055908 0.000107940 0.000181116 16 1 0.000102147 0.000064909 0.000064560 ------------------------------------------------------------------- Cartesian Forces: Max 0.016679344 RMS 0.003527405 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 4.06661 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718333 -1.005465 0.803418 2 6 0 0.390566 -0.159176 1.374028 3 6 0 0.355688 1.154435 1.397272 4 6 0 0.355688 1.154435 -1.397272 5 6 0 0.390566 -0.159176 -1.374028 6 6 0 -0.718333 -1.005465 -0.803418 7 1 0 -1.677611 -0.627206 1.134602 8 1 0 -0.633139 -2.026502 1.151978 9 1 0 1.298617 -0.669968 1.640976 10 1 0 1.204062 1.743988 1.688882 11 1 0 -0.524372 1.701203 1.119159 12 1 0 -0.524372 1.701203 -1.119159 13 1 0 1.204062 1.743988 -1.688882 14 1 0 1.298617 -0.669968 -1.640976 15 1 0 -0.633139 -2.026502 -1.151978 16 1 0 -1.677611 -0.627206 -1.134602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507136 0.000000 3 C 2.484221 1.314280 0.000000 4 C 3.265230 3.067067 2.794544 0.000000 5 C 2.585950 2.748057 3.067067 1.314280 0.000000 6 C 1.606836 2.585950 3.265230 2.484221 1.507136 7 H 1.083041 2.133948 2.716164 3.703908 3.284758 8 H 1.082251 2.141071 3.340106 4.194617 3.303874 9 H 2.209559 1.075513 2.068080 3.667222 3.189940 10 H 3.469747 2.093547 1.073474 3.254483 3.696651 11 H 2.731916 2.088798 1.072756 2.721376 3.242546 12 H 3.325654 3.242546 2.721376 1.072756 2.088798 13 H 4.179313 3.696651 3.254483 1.073474 2.093547 14 H 3.186803 3.189940 3.667222 2.068080 1.075513 15 H 2.207566 3.303874 4.194617 3.340106 2.141071 16 H 2.195271 3.284758 3.703908 2.716164 2.133948 6 7 8 9 10 6 C 0.000000 7 H 2.195271 0.000000 8 H 2.207566 1.746211 0.000000 9 H 3.186803 3.019301 2.410598 0.000000 10 H 4.179313 3.772774 4.228494 2.416282 0.000000 11 H 3.325654 2.598400 3.729435 3.036121 1.820411 12 H 2.731916 3.439605 4.366426 4.069900 3.297637 13 H 3.469747 4.679600 5.065806 4.113889 3.377765 14 H 2.209559 4.069840 3.656837 3.281952 4.113889 15 H 1.082251 2.877047 2.303956 3.656837 5.065806 16 H 1.083041 2.269203 2.877047 4.069840 4.679600 11 12 13 14 15 11 H 0.000000 12 H 2.238318 0.000000 13 H 3.297637 1.820411 0.000000 14 H 4.069900 3.036121 2.416282 0.000000 15 H 4.366426 3.729435 4.228494 2.410598 0.000000 16 H 3.439605 2.598400 3.772774 3.019301 1.746211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5433978 3.5224924 2.2865451 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.5610065030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.665598289 A.U. after 10 cycles Convg = 0.7765D-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=4652396. 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= 2.33D+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= 7.62D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-02 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-07 9.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-09 7.58D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 3.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 2.35D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550024 0.001112526 -0.001590889 2 6 0.000520794 -0.000176506 0.001588856 3 6 -0.000831767 -0.000720860 0.014748401 4 6 -0.000831767 -0.000720860 -0.014748401 5 6 0.000520794 -0.000176506 -0.001588856 6 6 0.000550024 0.001112526 0.001590889 7 1 0.000083072 0.000094460 -0.000039474 8 1 0.000021765 0.000096989 -0.000102165 9 1 -0.000076924 -0.000176335 0.000237117 10 1 -0.000378534 -0.000381016 0.002175211 11 1 0.000111570 0.000150742 0.001101683 12 1 0.000111570 0.000150742 -0.001101683 13 1 -0.000378534 -0.000381016 -0.002175211 14 1 -0.000076924 -0.000176335 -0.000237117 15 1 0.000021765 0.000096989 0.000102165 16 1 0.000083072 0.000094460 0.000039474 ------------------------------------------------------------------- Cartesian Forces: Max 0.014748401 RMS 0.003109291 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 4.35713 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717285 -1.003322 0.801015 2 6 0 0.391539 -0.159782 1.377399 3 6 0 0.353941 1.153092 1.423965 4 6 0 0.353941 1.153092 -1.423965 5 6 0 0.391539 -0.159782 -1.377399 6 6 0 -0.717285 -1.003322 -0.801015 7 1 0 -1.675885 -0.624777 1.133892 8 1 0 -0.632974 -2.024365 1.150112 9 1 0 1.297492 -0.673587 1.645795 10 1 0 1.198643 1.737682 1.735478 11 1 0 -0.522983 1.704257 1.143560 12 1 0 -0.522983 1.704257 -1.143560 13 1 0 1.198643 1.737682 -1.735478 14 1 0 1.297492 -0.673587 -1.645795 15 1 0 -0.632974 -2.024365 -1.150112 16 1 0 -1.675885 -0.624777 -1.133892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507735 0.000000 3 C 2.487109 1.314237 0.000000 4 C 3.278442 3.093977 2.847931 0.000000 5 C 2.585834 2.754797 3.093977 1.314237 0.000000 6 C 1.602031 2.585834 3.278442 2.487109 1.507735 7 H 1.083059 2.133016 2.713881 3.718016 3.285885 8 H 1.082361 2.139615 3.338446 4.206673 3.303726 9 H 2.209457 1.075539 2.067910 3.694655 3.197569 10 H 3.472334 2.092847 1.073457 3.322251 3.733871 11 H 2.736069 2.089419 1.073036 2.768568 3.265919 12 H 3.339178 3.265919 2.768568 1.073036 2.089419 13 H 4.197343 3.733871 3.322251 1.073457 2.092847 14 H 3.186680 3.197569 3.694655 2.067910 1.075539 15 H 2.203754 3.303726 4.206673 3.338446 2.139615 16 H 2.192276 3.285885 3.718016 2.713881 2.133016 6 7 8 9 10 6 C 0.000000 7 H 2.192276 0.000000 8 H 2.203754 1.745500 0.000000 9 H 3.186680 3.017515 2.407696 0.000000 10 H 4.197343 3.769089 4.224982 2.414961 0.000000 11 H 3.339178 2.598784 3.730249 3.036530 1.820847 12 H 2.736069 3.455484 4.379001 4.092527 3.354695 13 H 3.472334 4.698661 5.082760 4.154155 3.470957 14 H 2.209457 4.070627 3.656281 3.291590 4.154155 15 H 1.082361 2.874575 2.300223 3.656281 5.082760 16 H 1.083059 2.267783 2.874575 4.070627 4.698661 11 12 13 14 15 11 H 0.000000 12 H 2.287121 0.000000 13 H 3.354695 1.820847 0.000000 14 H 4.092527 3.036530 2.414961 0.000000 15 H 4.379001 3.730249 4.224982 2.407696 0.000000 16 H 3.455484 2.598784 3.769089 3.017515 1.745500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5558881 3.4640304 2.2654874 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.1044342463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.667530601 A.U. after 10 cycles Convg = 0.7051D-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=4652396. 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= 2.33D+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= 7.53D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-02 2.07D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-07 9.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 2.33D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 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 0.000533074 0.001114566 -0.000945645 2 6 0.000507059 -0.000129097 0.001911626 3 6 -0.000803061 -0.000805514 0.012988775 4 6 -0.000803061 -0.000805514 -0.012988775 5 6 0.000507059 -0.000129097 -0.001911626 6 6 0.000533074 0.001114566 0.000945645 7 1 0.000071144 0.000112473 -0.000031132 8 1 -0.000003494 0.000090321 -0.000064516 9 1 -0.000033983 -0.000144233 0.000179144 10 1 -0.000319667 -0.000339953 0.001817328 11 1 0.000048929 0.000101438 0.001068254 12 1 0.000048929 0.000101438 -0.001068254 13 1 -0.000319667 -0.000339953 -0.001817328 14 1 -0.000033983 -0.000144233 -0.000179144 15 1 -0.000003494 0.000090321 0.000064516 16 1 0.000071144 0.000112473 0.000031132 ------------------------------------------------------------------- Cartesian Forces: Max 0.012988775 RMS 0.002747045 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 4.64771 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716140 -1.000880 0.799344 2 6 0 0.392630 -0.160386 1.381645 3 6 0 0.352043 1.151437 1.450689 4 6 0 0.352043 1.151437 -1.450689 5 6 0 0.392630 -0.160386 -1.381645 6 6 0 -0.716140 -1.000880 -0.799344 7 1 0 -1.674155 -0.621653 1.133190 8 1 0 -0.633338 -2.022074 1.148680 9 1 0 1.297133 -0.676970 1.649733 10 1 0 1.193356 1.731211 1.779813 11 1 0 -0.522731 1.706529 1.170287 12 1 0 -0.522731 1.706529 -1.170287 13 1 0 1.193356 1.731211 -1.779813 14 1 0 1.297133 -0.676970 -1.649733 15 1 0 -0.633338 -2.022074 -1.148680 16 1 0 -1.674155 -0.621653 -1.133190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508269 0.000000 3 C 2.489525 1.314266 0.000000 4 C 3.291828 3.121641 2.901377 0.000000 5 C 2.586990 2.763291 3.121641 1.314266 0.000000 6 C 1.598688 2.586990 3.291828 2.489525 1.508269 7 H 1.083079 2.132158 2.711113 3.731723 3.287669 8 H 1.082464 2.138402 3.336669 4.218870 3.304699 9 H 2.209377 1.075572 2.067821 3.721408 3.205345 10 H 3.474452 2.092329 1.073438 3.388227 3.770162 11 H 2.739538 2.089959 1.073303 2.818310 3.291750 12 H 3.353643 3.291750 2.818310 1.073303 2.089959 13 H 4.214564 3.770162 3.388227 1.073438 2.092329 14 H 3.186874 3.205345 3.721408 2.067821 1.075572 15 H 2.201021 3.304699 4.218870 3.336669 2.138402 16 H 2.190044 3.287669 3.731723 2.711113 2.132158 6 7 8 9 10 6 C 0.000000 7 H 2.190044 0.000000 8 H 2.201021 1.744913 0.000000 9 H 3.186874 3.016361 2.405635 0.000000 10 H 4.214564 3.765198 4.221646 2.413923 0.000000 11 H 3.353643 2.597612 3.730306 3.036912 1.821287 12 H 2.739538 3.471630 4.392303 4.116489 3.413013 13 H 3.474452 4.716373 5.099023 4.191883 3.559625 14 H 2.209377 4.071397 3.656110 3.299465 4.191883 15 H 1.082464 2.872527 2.297360 3.656110 5.099023 16 H 1.083079 2.266380 2.872527 4.071397 4.716373 11 12 13 14 15 11 H 0.000000 12 H 2.340575 0.000000 13 H 3.413013 1.821287 0.000000 14 H 4.116489 3.036912 2.413923 0.000000 15 H 4.392303 3.730306 4.221646 2.405635 0.000000 16 H 3.471630 2.597612 3.765198 3.016361 1.744913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5699323 3.4043621 2.2440247 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.6305998081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.669228939 A.U. after 10 cycles Convg = 0.5862D-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=4652396. 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= 2.33D+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= 7.45D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-07 9.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.58D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 3.37D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 2.30D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 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 0.000505387 0.001110915 -0.000593011 2 6 0.000496161 -0.000093738 0.001982834 3 6 -0.000776850 -0.000868334 0.011409177 4 6 -0.000776850 -0.000868334 -0.011409177 5 6 0.000496161 -0.000093738 -0.001982834 6 6 0.000505387 0.001110915 0.000593011 7 1 0.000063282 0.000123269 -0.000028500 8 1 -0.000020827 0.000086124 -0.000045851 9 1 -0.000001206 -0.000116536 0.000121125 10 1 -0.000266487 -0.000298900 0.001518068 11 1 0.000000540 0.000057199 0.001018357 12 1 0.000000540 0.000057199 -0.001018357 13 1 -0.000266487 -0.000298900 -0.001518068 14 1 -0.000001206 -0.000116536 -0.000121125 15 1 -0.000020827 0.000086124 0.000045851 16 1 0.000063282 0.000123269 0.000028500 ------------------------------------------------------------------- Cartesian Forces: Max 0.011409177 RMS 0.002424854 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 4.93832 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714925 -0.998130 0.798120 2 6 0 0.393863 -0.160992 1.386411 3 6 0 0.349985 1.149460 1.477392 4 6 0 0.349985 1.149460 -1.477392 5 6 0 0.393863 -0.160992 -1.386411 6 6 0 -0.714925 -0.998130 -0.798120 7 1 0 -1.672383 -0.617859 1.132440 8 1 0 -0.634173 -2.019588 1.147472 9 1 0 1.297571 -0.680101 1.652442 10 1 0 1.188230 1.724631 1.822001 11 1 0 -0.523624 1.707956 1.199169 12 1 0 -0.523624 1.707956 -1.199169 13 1 0 1.188230 1.724631 -1.822001 14 1 0 1.297571 -0.680101 -1.652442 15 1 0 -0.634173 -2.019588 -1.147472 16 1 0 -1.672383 -0.617859 -1.132440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508740 0.000000 3 C 2.491503 1.314339 0.000000 4 C 3.305168 3.149694 2.954783 0.000000 5 C 2.588897 2.772821 3.149694 1.314339 0.000000 6 C 1.596241 2.588897 3.305168 2.491503 1.508740 7 H 1.083098 2.131337 2.707837 3.744944 3.289788 8 H 1.082564 2.137365 3.334709 4.230998 3.306327 9 H 2.209332 1.075609 2.067814 3.747142 3.212598 10 H 3.476170 2.091968 1.073421 3.452459 3.805325 11 H 2.742323 2.090408 1.073553 2.870381 3.319634 12 H 3.368777 3.319634 2.870381 1.073553 2.090408 13 H 4.230894 3.805325 3.452459 1.073421 2.091968 14 H 3.186932 3.212598 3.747142 2.067814 1.075609 15 H 2.198915 3.306327 4.230998 3.334709 2.137365 16 H 2.188240 3.289788 3.744944 2.707837 2.131337 6 7 8 9 10 6 C 0.000000 7 H 2.188240 0.000000 8 H 2.198915 1.744406 0.000000 9 H 3.186932 3.015776 2.404341 0.000000 10 H 4.230894 3.761098 4.218450 2.413180 0.000000 11 H 3.368777 2.594902 3.729541 3.037272 1.821714 12 H 2.742323 3.487902 4.406079 4.141406 3.472491 13 H 3.476170 4.732767 5.114499 4.226872 3.644003 14 H 2.209332 4.071863 3.655869 3.304883 4.226872 15 H 1.082564 2.870666 2.294945 3.655869 5.114499 16 H 1.083098 2.264880 2.870666 4.071863 4.732767 11 12 13 14 15 11 H 0.000000 12 H 2.398338 0.000000 13 H 3.472491 1.821714 0.000000 14 H 4.141406 3.037272 2.413180 0.000000 15 H 4.406079 3.729541 4.218450 2.404341 0.000000 16 H 3.487902 2.594902 3.761098 3.015776 1.744406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5855652 3.3446202 2.2226068 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.1546146090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.670721617 A.U. after 10 cycles Convg = 0.5440D-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=4652396. 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= 2.32D+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= 7.37D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-03 2.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-09 7.37D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 2.26D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463343 0.001090772 -0.000388489 2 6 0.000491134 -0.000057716 0.001875705 3 6 -0.000749147 -0.000911356 0.010007969 4 6 -0.000749147 -0.000911356 -0.010007969 5 6 0.000491134 -0.000057716 -0.001875705 6 6 0.000463343 0.001090772 0.000388489 7 1 0.000057456 0.000129029 -0.000026613 8 1 -0.000032237 0.000082902 -0.000034902 9 1 0.000024495 -0.000090852 0.000061586 10 1 -0.000220076 -0.000261913 0.001270110 11 1 -0.000034968 0.000019133 0.000961992 12 1 -0.000034968 0.000019133 -0.000961992 13 1 -0.000220076 -0.000261913 -0.001270110 14 1 0.000024495 -0.000090852 -0.000061586 15 1 -0.000032237 0.000082902 0.000034902 16 1 0.000057456 0.000129029 0.000026613 ------------------------------------------------------------------- Cartesian Forces: Max 0.010007969 RMS 0.002136675 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 5.22894 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713681 -0.995084 0.797188 2 6 0 0.395267 -0.161581 1.391346 3 6 0 0.347764 1.147155 1.504053 4 6 0 0.347764 1.147155 -1.504053 5 6 0 0.395267 -0.161581 -1.391346 6 6 0 -0.713681 -0.995084 -0.797188 7 1 0 -1.670551 -0.613415 1.131654 8 1 0 -0.635430 -2.016883 1.146412 9 1 0 1.298877 -0.682923 1.653475 10 1 0 1.183306 1.717953 1.862182 11 1 0 -0.525665 1.708509 1.230170 12 1 0 -0.525665 1.708509 -1.230170 13 1 0 1.183306 1.717953 -1.862182 14 1 0 1.298877 -0.682923 -1.653475 15 1 0 -0.635430 -2.016883 -1.146412 16 1 0 -1.670551 -0.613415 -1.131654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509144 0.000000 3 C 2.493093 1.314438 0.000000 4 C 3.318368 3.177795 3.008107 0.000000 5 C 2.591172 2.782692 3.177795 1.314438 0.000000 6 C 1.594376 2.591172 3.318368 2.493093 1.509144 7 H 1.083116 2.130539 2.704049 3.757679 3.292004 8 H 1.082660 2.136463 3.332523 4.242967 3.308277 9 H 2.209313 1.075650 2.067881 3.771444 3.218578 10 H 3.477548 2.091731 1.073404 3.515036 3.839153 11 H 2.744493 2.090773 1.073783 2.924717 3.349283 12 H 3.384516 3.349283 2.924717 1.073783 2.090773 13 H 4.246336 3.839153 3.515036 1.073404 2.091731 14 H 3.186469 3.218578 3.771444 2.067881 1.075650 15 H 2.197220 3.308277 4.242967 3.332523 2.136463 16 H 2.186711 3.292004 3.757679 2.704049 2.130539 6 7 8 9 10 6 C 0.000000 7 H 2.186711 0.000000 8 H 2.197220 1.743966 0.000000 9 H 3.186469 3.015731 2.403769 0.000000 10 H 4.246336 3.756786 4.215343 2.412700 0.000000 11 H 3.384516 2.590714 3.727950 3.037613 1.822117 12 H 2.744493 3.504327 4.420264 4.166931 3.533172 13 H 3.477548 4.747929 5.129174 4.258803 3.724363 14 H 2.209313 4.071767 3.655183 3.306950 4.258803 15 H 1.082660 2.868935 2.292824 3.655183 5.129174 16 H 1.083116 2.263308 2.868935 4.071767 4.747929 11 12 13 14 15 11 H 0.000000 12 H 2.460339 0.000000 13 H 3.533172 1.822117 0.000000 14 H 4.166931 3.037613 2.412700 0.000000 15 H 4.420264 3.727950 4.215343 2.403769 0.000000 16 H 3.504327 2.590714 3.756786 3.015731 1.743966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6027216 3.2856123 2.2015496 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.6865301386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.672033717 A.U. after 10 cycles Convg = 0.4312D-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=4652396. 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= 2.32D+01 2.50D+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= 7.29D-01 1.74D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 9.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 7.04D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-12 3.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 2.19D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408150 0.001052364 -0.000263053 2 6 0.000491219 -0.000015314 0.001656132 3 6 -0.000718356 -0.000938792 0.008776392 4 6 -0.000718356 -0.000938792 -0.008776392 5 6 0.000491219 -0.000015314 -0.001656132 6 6 0.000408150 0.001052364 0.000263053 7 1 0.000052529 0.000130883 -0.000023998 8 1 -0.000039378 0.000079811 -0.000027017 9 1 0.000044588 -0.000065498 0.000000885 10 1 -0.000179311 -0.000229609 0.001064267 11 1 -0.000059441 -0.000013845 0.000905997 12 1 -0.000059441 -0.000013845 -0.000905997 13 1 -0.000179311 -0.000229609 -0.001064267 14 1 0.000044588 -0.000065498 -0.000000885 15 1 -0.000039378 0.000079811 0.000027017 16 1 0.000052529 0.000130883 0.000023998 ------------------------------------------------------------------- Cartesian Forces: Max 0.008776392 RMS 0.001880021 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 5.51956 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712459 -0.991771 0.796455 2 6 0 0.396872 -0.162122 1.396127 3 6 0 0.345384 1.144513 1.530658 4 6 0 0.345384 1.144513 -1.530658 5 6 0 0.396872 -0.162122 -1.396127 6 6 0 -0.712459 -0.991771 -0.796455 7 1 0 -1.668664 -0.608350 1.130874 8 1 0 -0.637064 -2.013950 1.145486 9 1 0 1.301151 -0.685341 1.652325 10 1 0 1.178648 1.711172 1.900429 11 1 0 -0.528865 1.708158 1.263356 12 1 0 -0.528865 1.708158 -1.263356 13 1 0 1.178648 1.711172 -1.900429 14 1 0 1.301151 -0.685341 -1.652325 15 1 0 -0.637064 -2.013950 -1.145486 16 1 0 -1.668664 -0.608350 -1.130874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509483 0.000000 3 C 2.494353 1.314550 0.000000 4 C 3.331395 3.205622 3.061315 0.000000 5 C 2.593520 2.792253 3.205622 1.314550 0.000000 6 C 1.592909 2.593520 3.331395 2.494353 1.509483 7 H 1.083132 2.129769 2.699767 3.769969 3.294130 8 H 1.082754 2.135676 3.330082 4.254743 3.310300 9 H 2.209307 1.075693 2.068008 3.793842 3.222505 10 H 3.478642 2.091584 1.073388 3.576002 3.871393 11 H 2.746146 2.091067 1.073991 2.981362 3.380500 12 H 3.400903 3.380500 2.981362 1.073991 2.091067 13 H 4.260912 3.871393 3.576002 1.073388 2.091584 14 H 3.185129 3.222505 3.793842 2.068008 1.075693 15 H 2.195829 3.310300 4.254743 3.330082 2.135676 16 H 2.185391 3.294130 3.769969 2.699767 2.129769 6 7 8 9 10 6 C 0.000000 7 H 2.185391 0.000000 8 H 2.195829 1.743595 0.000000 9 H 3.185129 3.016229 2.403906 0.000000 10 H 4.260912 3.752276 4.212278 2.412434 0.000000 11 H 3.400903 2.585130 3.725545 3.037942 1.822490 12 H 2.746146 3.521035 4.434897 4.192731 3.595156 13 H 3.478642 4.761949 5.143048 4.287231 3.800858 14 H 2.209307 4.070863 3.653714 3.304651 4.287231 15 H 1.082754 2.867355 2.290972 3.653714 5.143048 16 H 1.083132 2.261748 2.867355 4.070863 4.761949 11 12 13 14 15 11 H 0.000000 12 H 2.526712 0.000000 13 H 3.595156 1.822490 0.000000 14 H 4.192731 3.037942 2.412434 0.000000 15 H 4.434897 3.725545 4.212278 2.403906 0.000000 16 H 3.521035 2.585130 3.752276 3.016229 1.743595 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6212772 3.2279514 2.1810919 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.2334589406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.673188304 A.U. after 9 cycles Convg = 0.8938D-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=4652396. 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 2.50D+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= 7.22D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-03 1.99D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-07 9.01D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-09 6.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-12 3.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 2.12D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344262 0.000999600 -0.000183326 2 6 0.000494221 0.000034478 0.001376038 3 6 -0.000684914 -0.000955830 0.007702095 4 6 -0.000684914 -0.000955830 -0.007702095 5 6 0.000494221 0.000034478 -0.001376038 6 6 0.000344262 0.000999600 0.000183326 7 1 0.000047996 0.000129663 -0.000020552 8 1 -0.000043400 0.000076523 -0.000020562 9 1 0.000059043 -0.000039273 -0.000059425 10 1 -0.000143081 -0.000201457 0.000892778 11 1 -0.000074127 -0.000043705 0.000854195 12 1 -0.000074127 -0.000043705 -0.000854195 13 1 -0.000143081 -0.000201457 -0.000892778 14 1 0.000059043 -0.000039273 0.000059425 15 1 -0.000043400 0.000076523 0.000020562 16 1 0.000047996 0.000129663 0.000020552 ------------------------------------------------------------------- Cartesian Forces: Max 0.007702095 RMS 0.001653615 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 5.81017 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711313 -0.988226 0.795860 2 6 0 0.398703 -0.162572 1.400457 3 6 0 0.342859 1.141525 1.557176 4 6 0 0.342859 1.141525 -1.557176 5 6 0 0.398703 -0.162572 -1.400457 6 6 0 -0.711313 -0.988226 -0.795860 7 1 0 -1.666735 -0.602708 1.130149 8 1 0 -0.639030 -2.010791 1.144704 9 1 0 1.304487 -0.687225 1.648481 10 1 0 1.174337 1.704287 1.936746 11 1 0 -0.533229 1.706850 1.298834 12 1 0 -0.533229 1.706850 -1.298834 13 1 0 1.174337 1.704287 -1.936746 14 1 0 1.304487 -0.687225 -1.648481 15 1 0 -0.639030 -2.010791 -1.144704 16 1 0 -1.666735 -0.602708 -1.130149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509760 0.000000 3 C 2.495339 1.314667 0.000000 4 C 3.344234 3.232860 3.114352 0.000000 5 C 2.595698 2.800914 3.232860 1.314667 0.000000 6 C 1.591721 2.595698 3.344234 2.495339 1.509760 7 H 1.083145 2.129041 2.695027 3.781869 3.296015 8 H 1.082847 2.134997 3.327362 4.266305 3.312197 9 H 2.209301 1.075742 2.068185 3.813829 3.223620 10 H 3.479500 2.091502 1.073373 3.635319 3.901755 11 H 2.747386 2.091307 1.074181 3.040381 3.413123 12 H 3.418025 3.413123 3.040381 1.074181 2.091307 13 H 4.274627 3.901755 3.635319 1.073373 2.091502 14 H 3.182586 3.223620 3.813829 2.068185 1.075742 15 H 2.194688 3.312197 4.266305 3.327362 2.134997 16 H 2.184255 3.296015 3.781869 2.695027 2.129041 6 7 8 9 10 6 C 0.000000 7 H 2.184255 0.000000 8 H 2.194688 1.743298 0.000000 9 H 3.182586 3.017278 2.404761 0.000000 10 H 4.274627 3.747601 4.209209 2.412337 0.000000 11 H 3.418025 2.578246 3.722339 3.038264 1.822832 12 H 2.747386 3.538200 4.450049 4.218467 3.658519 13 H 3.479500 4.774909 5.156107 4.311626 3.873491 14 H 2.209301 4.068917 3.651160 3.296962 4.311626 15 H 1.082847 2.865979 2.289408 3.651160 5.156107 16 H 1.083145 2.260298 2.865979 4.068917 4.774909 11 12 13 14 15 11 H 0.000000 12 H 2.597668 0.000000 13 H 3.658519 1.822832 0.000000 14 H 4.218467 3.038264 2.412337 0.000000 15 H 4.450049 3.722339 4.209209 2.404761 0.000000 16 H 3.538200 2.578246 3.747601 3.017278 1.743298 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6410911 3.1721349 2.1614298 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 224.8010295953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.674207022 A.U. after 9 cycles Convg = 0.8932D-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=4652396. 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 2.50D+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 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-03 1.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-07 8.59D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 6.22D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 2.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 2.03D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277063 0.000938236 -0.000131889 2 6 0.000498144 0.000090244 0.001074285 3 6 -0.000650206 -0.000967022 0.006771843 4 6 -0.000650206 -0.000967022 -0.006771843 5 6 0.000498144 0.000090244 -0.001074285 6 6 0.000277063 0.000938236 0.000131889 7 1 0.000043721 0.000126124 -0.000016560 8 1 -0.000045119 0.000072966 -0.000015047 9 1 0.000066901 -0.000011320 -0.000117179 10 1 -0.000111010 -0.000176756 0.000749837 11 1 -0.000079493 -0.000072472 0.000808130 12 1 -0.000079493 -0.000072472 -0.000808130 13 1 -0.000111010 -0.000176756 -0.000749837 14 1 0.000066901 -0.000011320 0.000117179 15 1 -0.000045119 0.000072966 0.000015047 16 1 0.000043721 0.000126124 0.000016560 ------------------------------------------------------------------- Cartesian Forces: Max 0.006771843 RMS 0.001456524 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 6.10076 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710292 -0.984487 0.795363 2 6 0 0.400769 -0.162885 1.404082 3 6 0 0.340212 1.138181 1.583557 4 6 0 0.340212 1.138181 -1.583557 5 6 0 0.400769 -0.162885 -1.404082 6 6 0 -0.710292 -0.984487 -0.795363 7 1 0 -1.664789 -0.596552 1.129530 8 1 0 -0.641273 -2.007419 1.144082 9 1 0 1.308945 -0.688423 1.641501 10 1 0 1.170454 1.697305 1.971083 11 1 0 -0.538736 1.704513 1.336679 12 1 0 -0.538736 1.704513 -1.336679 13 1 0 1.170454 1.697305 -1.971083 14 1 0 1.308945 -0.688423 -1.641501 15 1 0 -0.641273 -2.007419 -1.144082 16 1 0 -1.664789 -0.596552 -1.129530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509975 0.000000 3 C 2.496102 1.314781 0.000000 4 C 3.356864 3.259206 3.167113 0.000000 5 C 2.597508 2.808164 3.259206 1.314781 0.000000 6 C 1.590726 2.597508 3.356864 2.496102 1.509975 7 H 1.083155 2.128374 2.689882 3.793437 3.297542 8 H 1.082940 2.134422 3.324342 4.277631 3.313804 9 H 2.209281 1.075798 2.068401 3.830917 3.221265 10 H 3.480162 2.091461 1.073358 3.692883 3.929944 11 H 2.748303 2.091503 1.074351 3.101783 3.446972 12 H 3.435950 3.446972 3.101783 1.074351 2.091503 13 H 4.287474 3.929944 3.692883 1.073358 2.091461 14 H 3.178566 3.221265 3.830917 2.068401 1.075798 15 H 2.193764 3.313804 4.277631 3.324342 2.134422 16 H 2.183293 3.297542 3.793437 2.689882 2.128374 6 7 8 9 10 6 C 0.000000 7 H 2.183293 0.000000 8 H 2.193764 1.743084 0.000000 9 H 3.178566 3.018882 2.406351 0.000000 10 H 4.287474 3.742806 4.206098 2.412364 0.000000 11 H 3.435950 2.570176 3.718338 3.038582 1.823143 12 H 2.748303 3.555992 4.465773 4.243775 3.723261 13 H 3.480162 4.786876 5.168325 4.331471 3.942166 14 H 2.209281 4.065728 3.647269 3.283002 4.331471 15 H 1.082940 2.864863 2.288164 3.647269 5.168325 16 H 1.083155 2.259060 2.864863 4.065728 4.786876 11 12 13 14 15 11 H 0.000000 12 H 2.673358 0.000000 13 H 3.723261 1.823143 0.000000 14 H 4.243775 3.038582 2.412364 0.000000 15 H 4.465773 3.718338 4.206098 2.406351 0.000000 16 H 3.555992 2.570176 3.742806 3.018882 1.743084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6620346 3.1185770 2.1427276 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 224.3940213803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.675110234 A.U. after 10 cycles Convg = 0.5159D-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=4652396. 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= 2.30D+01 2.49D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-01 1.71D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 1.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-07 8.58D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.77D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.94D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211604 0.000873512 -0.000098928 2 6 0.000501382 0.000149473 0.000779301 3 6 -0.000615540 -0.000975298 0.005972743 4 6 -0.000615540 -0.000975298 -0.005972743 5 6 0.000501382 0.000149473 -0.000779301 6 6 0.000211604 0.000873512 0.000098928 7 1 0.000039742 0.000120948 -0.000012341 8 1 -0.000045119 0.000069217 -0.000010365 9 1 0.000066929 0.000018780 -0.000169916 10 1 -0.000083403 -0.000155018 0.000631299 11 1 -0.000075596 -0.000101614 0.000767652 12 1 -0.000075596 -0.000101614 -0.000767652 13 1 -0.000083403 -0.000155018 -0.000631299 14 1 0.000066929 0.000018780 0.000169916 15 1 -0.000045119 0.000069217 0.000010365 16 1 0.000039742 0.000120948 0.000012341 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972743 RMS 0.001287670 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 6.39134 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709436 -0.980595 0.794931 2 6 0 0.403065 -0.163007 1.406808 3 6 0 0.337473 1.134472 1.609728 4 6 0 0.337473 1.134472 -1.609728 5 6 0 0.403065 -0.163007 -1.406808 6 6 0 -0.709436 -0.980595 -0.794931 7 1 0 -1.662853 -0.589967 1.129059 8 1 0 -0.643727 -2.003850 1.143631 9 1 0 1.314513 -0.688775 1.631106 10 1 0 1.167060 1.690244 2.003397 11 1 0 -0.545314 1.701058 1.376868 12 1 0 -0.545314 1.701058 -1.376868 13 1 0 1.167060 1.690244 -2.003397 14 1 0 1.314513 -0.688775 -1.631106 15 1 0 -0.643727 -2.003850 -1.143631 16 1 0 -1.662853 -0.589967 -1.129059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510133 0.000000 3 C 2.496682 1.314889 0.000000 4 C 3.369260 3.284394 3.219456 0.000000 5 C 2.598800 2.813616 3.284394 1.314889 0.000000 6 C 1.589861 2.598800 3.369260 2.496682 1.510133 7 H 1.083160 2.127782 2.684406 3.804727 3.298626 8 H 1.083033 2.133949 3.321004 4.288684 3.314999 9 H 2.209234 1.075861 2.068645 3.844716 3.214978 10 H 3.480662 2.091446 1.073346 3.748568 3.955720 11 H 2.748973 2.091664 1.074503 3.165452 3.481812 12 H 3.454694 3.481812 3.165452 1.074503 2.091664 13 H 4.299448 3.955720 3.748568 1.073346 2.091446 14 H 3.172882 3.214978 3.844716 2.068645 1.075861 15 H 2.193032 3.314999 4.288684 3.321004 2.133949 16 H 2.182505 3.298626 3.804727 2.684406 2.127782 6 7 8 9 10 6 C 0.000000 7 H 2.182505 0.000000 8 H 2.193032 1.742956 0.000000 9 H 3.172882 3.021013 2.408683 0.000000 10 H 4.299448 3.737946 4.202913 2.412483 0.000000 11 H 3.454694 2.561074 3.713547 3.038897 1.823425 12 H 2.748973 3.574543 4.482070 4.268274 3.789265 13 H 3.480662 4.797921 5.179678 4.346387 4.006793 14 H 2.209234 4.061155 3.641880 3.262211 4.346387 15 H 1.083033 2.864054 2.287263 3.641880 5.179678 16 H 1.083160 2.258117 2.864054 4.061155 4.797921 11 12 13 14 15 11 H 0.000000 12 H 2.753736 0.000000 13 H 3.789265 1.823425 0.000000 14 H 4.268274 3.038897 2.412483 0.000000 15 H 4.482070 3.713547 4.202913 2.408683 0.000000 16 H 3.574543 2.561074 3.737946 3.021013 1.742956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6840123 3.0675915 2.1251048 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 224.0162605539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.675916848 A.U. after 10 cycles Convg = 0.4950D-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=4652396. 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= 2.29D+01 2.49D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-01 1.69D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-07 8.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 5.31D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-12 2.69D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.84D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152050 0.000809345 -0.000078223 2 6 0.000502226 0.000209389 0.000511447 3 6 -0.000581532 -0.000981849 0.005292074 4 6 -0.000581532 -0.000981849 -0.005292074 5 6 0.000502226 0.000209389 -0.000511447 6 6 0.000152050 0.000809345 0.000078223 7 1 0.000036119 0.000114639 -0.000008209 8 1 -0.000043787 0.000065361 -0.000006531 9 1 0.000058478 0.000050770 -0.000215299 10 1 -0.000060757 -0.000136022 0.000533813 11 1 -0.000062797 -0.000131633 0.000731675 12 1 -0.000062797 -0.000131633 -0.000731675 13 1 -0.000060757 -0.000136022 -0.000533813 14 1 0.000058478 0.000050770 0.000215299 15 1 -0.000043787 0.000065361 0.000006531 16 1 0.000036119 0.000114639 0.000008209 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292074 RMS 0.001145408 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 6.68191 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708766 -0.976593 0.794537 2 6 0 0.405562 -0.162892 1.408524 3 6 0 0.334683 1.130396 1.635610 4 6 0 0.334683 1.130396 -1.635610 5 6 0 0.405562 -0.162892 -1.408524 6 6 0 -0.708766 -0.976593 -0.794537 7 1 0 -1.660955 -0.583063 1.128766 8 1 0 -0.646308 -2.000113 1.143353 9 1 0 1.321086 -0.688133 1.617243 10 1 0 1.164181 1.683131 2.033693 11 1 0 -0.552817 1.696408 1.419244 12 1 0 -0.552817 1.696408 -1.419244 13 1 0 1.164181 1.683131 -2.033693 14 1 0 1.321086 -0.688133 -1.617243 15 1 0 -0.646308 -2.000113 -1.143353 16 1 0 -1.660955 -0.583063 -1.128766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510238 0.000000 3 C 2.497117 1.314985 0.000000 4 C 3.381391 3.308227 3.271220 0.000000 5 C 2.599483 2.817047 3.308227 1.314985 0.000000 6 C 1.589074 2.599483 3.381391 2.497117 1.510238 7 H 1.083161 2.127275 2.678694 3.815794 3.299223 8 H 1.083127 2.133572 3.317340 4.299425 3.315703 9 H 2.209153 1.075930 2.068906 3.855008 3.204579 10 H 3.481030 2.091444 1.073337 3.802284 3.978964 11 H 2.749458 2.091794 1.074635 3.231123 3.517351 12 H 3.474203 3.517351 3.231123 1.074635 2.091794 13 H 4.310562 3.978964 3.802284 1.073337 2.091444 14 H 3.165469 3.204579 3.855008 2.068906 1.075930 15 H 2.192466 3.315703 4.299425 3.317340 2.133572 16 H 2.181885 3.299223 3.815794 2.678694 2.127275 6 7 8 9 10 6 C 0.000000 7 H 2.181885 0.000000 8 H 2.192466 1.742914 0.000000 9 H 3.165469 3.023610 2.411743 0.000000 10 H 4.310562 3.733084 4.199626 2.412662 0.000000 11 H 3.474203 2.551144 3.707981 3.039202 1.823679 12 H 2.749458 3.593928 4.498879 4.291597 3.856297 13 H 3.481030 4.808136 5.190161 4.356242 4.067385 14 H 2.209153 4.055142 3.634945 3.234486 4.356242 15 H 1.083127 2.863575 2.286705 3.634945 5.190161 16 H 1.083161 2.257532 2.863575 4.055142 4.808136 11 12 13 14 15 11 H 0.000000 12 H 2.838488 0.000000 13 H 3.856297 1.823679 0.000000 14 H 4.291597 3.039202 2.412662 0.000000 15 H 4.498879 3.707981 4.199626 2.411743 0.000000 16 H 3.593928 2.551144 3.733084 3.023610 1.742914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7069727 3.0193612 2.1086153 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 223.6701808308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.676643675 A.U. after 10 cycles Convg = 0.3866D-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=4652396. 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= 2.29D+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= 6.94D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 8.23D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 5.04D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-12 2.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-15 1.74D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 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 0.000101370 0.000748216 -0.000065633 2 6 0.000498779 0.000267416 0.000283976 3 6 -0.000548105 -0.000986555 0.004716744 4 6 -0.000548105 -0.000986555 -0.004716744 5 6 0.000498779 0.000267416 -0.000283976 6 6 0.000101370 0.000748216 0.000065633 7 1 0.000032864 0.000107529 -0.000004379 8 1 -0.000041349 0.000061453 -0.000003551 9 1 0.000042043 0.000083541 -0.000251180 10 1 -0.000043341 -0.000119704 0.000454591 11 1 -0.000042261 -0.000161896 0.000698442 12 1 -0.000042261 -0.000161896 -0.000698442 13 1 -0.000043341 -0.000119704 -0.000454591 14 1 0.000042043 0.000083541 0.000251180 15 1 -0.000041349 0.000061453 0.000003551 16 1 0.000032864 0.000107529 0.000004379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004716744 RMS 0.001027241 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 6.97248 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708284 -0.972521 0.794163 2 6 0 0.408210 -0.162497 1.409216 3 6 0 0.331888 1.125955 1.661141 4 6 0 0.331888 1.125955 -1.661141 5 6 0 0.408210 -0.162497 -1.409216 6 6 0 -0.708284 -0.972521 -0.794163 7 1 0 -1.659119 -0.575968 1.128667 8 1 0 -0.648921 -1.996239 1.143233 9 1 0 1.328469 -0.686384 1.600124 10 1 0 1.161801 1.675988 2.062075 11 1 0 -0.561029 1.690513 1.463522 12 1 0 -0.561029 1.690513 -1.463522 13 1 0 1.161801 1.675988 -2.062075 14 1 0 1.328469 -0.686384 -1.600124 15 1 0 -0.648921 -1.996239 -1.143233 16 1 0 -1.659119 -0.575968 -1.128667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510294 0.000000 3 C 2.497440 1.315067 0.000000 4 C 3.393240 3.330619 3.322281 0.000000 5 C 2.599534 2.818432 3.330619 1.315067 0.000000 6 C 1.588326 2.599534 3.393240 2.497440 1.510294 7 H 1.083159 2.126856 2.672859 3.826706 3.299342 8 H 1.083223 2.133280 3.313353 4.309825 3.315891 9 H 2.209029 1.076002 2.069171 3.861812 3.190213 10 H 3.481296 2.091447 1.073332 3.854040 3.999724 11 H 2.749813 2.091894 1.074746 3.298415 3.553265 12 H 3.494363 3.553265 3.298415 1.074746 2.091894 13 H 4.320870 3.999724 3.854040 1.073332 2.091447 14 H 3.156398 3.190213 3.861812 2.069171 1.076002 15 H 2.192037 3.315891 4.309825 3.313353 2.133280 16 H 2.181426 3.299342 3.826706 2.672859 2.126856 6 7 8 9 10 6 C 0.000000 7 H 2.181426 0.000000 8 H 2.192037 1.742952 0.000000 9 H 3.156398 3.026573 2.415479 0.000000 10 H 4.320870 3.728290 4.196217 2.412878 0.000000 11 H 3.494363 2.540642 3.701682 3.039490 1.823903 12 H 2.749813 3.614163 4.516086 4.313440 3.924052 13 H 3.481296 4.817648 5.199804 4.361225 4.124150 14 H 2.209029 4.047737 3.626541 3.200248 4.361225 15 H 1.083223 2.863425 2.286465 3.626541 5.199804 16 H 1.083159 2.257335 2.863425 4.047737 4.817648 11 12 13 14 15 11 H 0.000000 12 H 2.927043 0.000000 13 H 3.924052 1.823903 0.000000 14 H 4.313440 3.039490 2.412878 0.000000 15 H 4.516086 3.701682 4.196217 2.415479 0.000000 16 H 3.614163 2.540642 3.728290 3.026573 1.742952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7309184 2.9738956 2.0932268 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 223.3562556984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.677304864 A.U. after 10 cycles Convg = 0.2840D-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=4652396. 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= 2.28D+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= 6.87D-01 1.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-07 7.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.85D-10 4.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.36D-15 1.65D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061215 0.000691378 -0.000058183 2 6 0.000489068 0.000321465 0.000104000 3 6 -0.000514622 -0.000988625 0.004232723 4 6 -0.000514622 -0.000988625 -0.004232723 5 6 0.000489068 0.000321465 -0.000104000 6 6 0.000061215 0.000691378 0.000058183 7 1 0.000029922 0.000099839 -0.000001026 8 1 -0.000037965 0.000057553 -0.000001405 9 1 0.000019571 0.000115237 -0.000275960 10 1 -0.000030901 -0.000106050 0.000391050 11 1 -0.000016289 -0.000190798 0.000665976 12 1 -0.000016289 -0.000190798 -0.000665976 13 1 -0.000030901 -0.000106050 -0.000391050 14 1 0.000019571 0.000115237 0.000275960 15 1 -0.000037965 0.000057553 0.000001405 16 1 0.000029922 0.000099839 0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232723 RMS 0.000929771 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 7.26306 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707973 -0.968409 0.793796 2 6 0 0.410944 -0.161793 1.408968 3 6 0 0.329132 1.121162 1.686294 4 6 0 0.329132 1.121162 -1.686294 5 6 0 0.410944 -0.161793 -1.408968 6 6 0 -0.707973 -0.968409 -0.793796 7 1 0 -1.657365 -0.568815 1.128760 8 1 0 -0.651462 -1.992262 1.143246 9 1 0 1.336399 -0.683466 1.580190 10 1 0 1.159869 1.668823 2.088761 11 1 0 -0.569692 1.683362 1.509331 12 1 0 -0.569692 1.683362 -1.509331 13 1 0 1.159869 1.668823 -2.088761 14 1 0 1.336399 -0.683466 -1.580190 15 1 0 -0.651462 -1.992262 -1.143246 16 1 0 -1.657365 -0.568815 -1.128760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.497688 1.315134 0.000000 4 C 3.404811 3.351613 3.372588 0.000000 5 C 2.598994 2.817935 3.351613 1.315134 0.000000 6 C 1.587591 2.598994 3.404811 2.497688 1.510311 7 H 1.083154 2.126519 2.667028 3.837542 3.299035 8 H 1.083321 2.133056 3.309059 4.319869 3.315587 9 H 2.208860 1.076070 2.069426 3.865383 3.172329 10 H 3.481488 2.091450 1.073329 3.903985 4.018228 11 H 2.750091 2.091965 1.074835 3.366894 3.589249 12 H 3.515025 3.589249 3.366894 1.074835 2.091965 13 H 4.330468 4.018228 3.903985 1.073329 2.091450 14 H 3.145863 3.172329 3.865383 2.069426 1.076070 15 H 2.191711 3.315587 4.319869 3.309059 2.133056 16 H 2.181111 3.299035 3.837542 2.667028 2.126519 6 7 8 9 10 6 C 0.000000 7 H 2.181111 0.000000 8 H 2.191711 1.743058 0.000000 9 H 3.145863 3.029779 2.419806 0.000000 10 H 4.330468 3.723632 4.192667 2.413104 0.000000 11 H 3.515025 2.529855 3.694714 3.039749 1.824097 12 H 2.750091 3.635225 4.533548 4.333612 3.992225 13 H 3.481488 4.826622 5.208678 4.361838 4.177523 14 H 2.208860 4.039082 3.616855 3.160380 4.361838 15 H 1.083321 2.863574 2.286492 3.616855 5.208678 16 H 1.083154 2.257521 2.863574 4.039082 4.826622 11 12 13 14 15 11 H 0.000000 12 H 3.018661 0.000000 13 H 3.992225 1.824097 0.000000 14 H 4.333612 3.039749 2.413104 0.000000 15 H 4.533548 3.694714 4.192667 2.419806 0.000000 16 H 3.635225 2.529855 3.723632 3.029779 1.743058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7559094 2.9310187 2.0788166 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 223.0727633232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.677911546 A.U. after 10 cycles Convg = 0.2538D-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=4652396. 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 2.48D+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= 6.80D-01 1.65D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 7.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 4.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 1.60D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031947 0.000639280 -0.000053709 2 6 0.000471638 0.000370096 -0.000026660 3 6 -0.000480453 -0.000987259 0.003825127 4 6 -0.000480453 -0.000987259 -0.003825127 5 6 0.000471638 0.000370096 0.000026660 6 6 0.000031947 0.000639280 0.000053709 7 1 0.000027199 0.000091749 0.000001731 8 1 -0.000033809 0.000053712 -0.000000023 9 1 -0.000006025 0.000143748 -0.000288841 10 1 -0.000022641 -0.000094948 0.000340742 11 1 0.000012144 -0.000216378 0.000632475 12 1 0.000012144 -0.000216378 -0.000632475 13 1 -0.000022641 -0.000094948 -0.000340742 14 1 -0.000006025 0.000143748 0.000288841 15 1 -0.000033809 0.000053712 0.000000023 16 1 0.000027199 0.000091749 -0.000001731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003825127 RMS 0.000849013 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 7.55365 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707797 -0.964280 0.793426 2 6 0 0.413693 -0.160763 1.407936 3 6 0 0.326454 1.116031 1.711090 4 6 0 0.326454 1.116031 -1.711090 5 6 0 0.413693 -0.160763 -1.407936 6 6 0 -0.707797 -0.964280 -0.793426 7 1 0 -1.655706 -0.561729 1.129029 8 1 0 -0.653835 -1.988211 1.143357 9 1 0 1.344592 -0.679369 1.558044 10 1 0 1.158304 1.661624 2.114064 11 1 0 -0.578536 1.674988 1.556270 12 1 0 -0.578536 1.674988 -1.556270 13 1 0 1.158304 1.661624 -2.114064 14 1 0 1.344592 -0.679369 -1.558044 15 1 0 -0.653835 -1.988211 -1.143357 16 1 0 -1.655706 -0.561729 -1.129029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510298 0.000000 3 C 2.497894 1.315186 0.000000 4 C 3.416134 3.371370 3.422180 0.000000 5 C 2.597956 2.815871 3.371370 1.315186 0.000000 6 C 1.586853 2.597956 3.416134 2.497894 1.510298 7 H 1.083147 2.126258 2.661322 3.848391 3.298390 8 H 1.083420 2.132881 3.304482 4.329567 3.314857 9 H 2.208645 1.076131 2.069659 3.866175 3.151597 10 H 3.481635 2.091448 1.073328 3.952398 4.034851 11 H 2.750340 2.092009 1.074900 3.436144 3.625054 12 H 3.536031 3.625054 3.436144 1.074900 2.092009 13 H 4.339493 4.034851 3.952398 1.073328 2.091448 14 H 3.134149 3.151597 3.866175 2.069659 1.076131 15 H 2.191456 3.314857 4.329567 3.304482 2.132881 16 H 2.180920 3.298390 3.848391 2.661322 2.126258 6 7 8 9 10 6 C 0.000000 7 H 2.180920 0.000000 8 H 2.191456 1.743216 0.000000 9 H 3.134149 3.033098 2.424612 0.000000 10 H 4.339493 3.719172 4.188963 2.413319 0.000000 11 H 3.536031 2.519074 3.687166 3.039971 1.824260 12 H 2.750340 3.657052 4.551119 4.352054 4.060560 13 H 3.481635 4.835246 5.216889 4.358822 4.228128 14 H 2.208645 4.029391 3.606154 3.116089 4.358822 15 H 1.083420 2.863972 2.286714 3.606154 5.216889 16 H 1.083147 2.258058 2.863972 4.029391 4.835246 11 12 13 14 15 11 H 0.000000 12 H 3.112541 0.000000 13 H 4.060560 1.824260 0.000000 14 H 4.352054 3.039971 2.413319 0.000000 15 H 4.551119 3.687166 4.188963 2.424612 0.000000 16 H 3.657052 2.519074 3.719172 3.033098 1.743216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7820569 2.8904009 2.0651909 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.8160655805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.678471809 A.U. after 10 cycles Convg = 0.2628D-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=4652396. 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= 2.25D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-01 1.64D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-05 9.99D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-07 7.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-10 4.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-15 1.58D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012895 0.000591902 -0.000050678 2 6 0.000446026 0.000412359 -0.000110220 3 6 -0.000445352 -0.000981861 0.003478975 4 6 -0.000445352 -0.000981861 -0.003478975 5 6 0.000446026 0.000412359 0.000110220 6 6 0.000012895 0.000591902 0.000050678 7 1 0.000024615 0.000083444 0.000003822 8 1 -0.000029104 0.000049976 0.000000701 9 1 -0.000031666 0.000167256 -0.000289985 10 1 -0.000017478 -0.000086151 0.000301336 11 1 0.000040064 -0.000236925 0.000596644 12 1 0.000040064 -0.000236925 -0.000596644 13 1 -0.000017478 -0.000086151 -0.000301336 14 1 -0.000031666 0.000167256 0.000289985 15 1 -0.000029104 0.000049976 -0.000000701 16 1 0.000024615 0.000083444 -0.000003822 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478975 RMS 0.000780921 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 7.84427 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707714 -0.960142 0.793052 2 6 0 0.416390 -0.159402 1.406325 3 6 0 0.323879 1.110577 1.735589 4 6 0 0.323879 1.110577 -1.735589 5 6 0 0.416390 -0.159402 -1.406325 6 6 0 -0.707714 -0.960142 -0.793052 7 1 0 -1.654147 -0.554809 1.129446 8 1 0 -0.655959 -1.984108 1.143528 9 1 0 1.352780 -0.674133 1.534365 10 1 0 1.157015 1.654360 2.138355 11 1 0 -0.587320 1.665456 1.603956 12 1 0 -0.587320 1.665456 -1.603956 13 1 0 1.157015 1.654360 -2.138355 14 1 0 1.352780 -0.674133 -1.534365 15 1 0 -0.655959 -1.984108 -1.143528 16 1 0 -1.654147 -0.554809 -1.129446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510265 0.000000 3 C 2.498087 1.315227 0.000000 4 C 3.427257 3.390137 3.471178 0.000000 5 C 2.596547 2.812651 3.390137 1.315227 0.000000 6 C 1.586105 2.596547 3.427257 2.498087 1.510265 7 H 1.083139 2.126060 2.655844 3.859342 3.297515 8 H 1.083521 2.132732 3.299651 4.338948 3.313794 9 H 2.208389 1.076182 2.069860 3.864767 3.128807 10 H 3.481763 2.091441 1.073329 3.999657 4.050063 11 H 2.750604 2.092033 1.074943 3.505814 3.660510 12 H 3.557233 3.660510 3.505814 1.074943 2.092033 13 H 4.348101 4.050063 3.999657 1.073329 2.091441 14 H 3.121587 3.128807 3.864767 2.069860 1.076182 15 H 2.191239 3.313794 4.338948 3.299651 2.132732 16 H 2.180832 3.297515 3.859342 2.655844 2.126060 6 7 8 9 10 6 C 0.000000 7 H 2.180832 0.000000 8 H 2.191239 1.743408 0.000000 9 H 3.121587 3.036413 2.429778 0.000000 10 H 4.348101 3.714963 4.185093 2.413505 0.000000 11 H 3.557233 2.508557 3.679133 3.040149 1.824393 12 H 2.750604 3.679562 4.568664 4.368835 4.128888 13 H 3.481763 4.843715 5.224564 4.353053 4.276709 14 H 2.208389 4.018922 3.594743 3.068730 4.353053 15 H 1.083521 2.864556 2.287055 3.594743 5.224564 16 H 1.083139 2.258891 2.864556 4.018922 4.843715 11 12 13 14 15 11 H 0.000000 12 H 3.207911 0.000000 13 H 4.128888 1.824393 0.000000 14 H 4.368835 3.040149 2.413505 0.000000 15 H 4.568664 3.679133 4.185093 2.429778 0.000000 16 H 3.679562 2.508557 3.714963 3.036413 1.743408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8095129 2.8516117 2.0521138 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.5811915463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.678991139 A.U. after 10 cycles Convg = 0.2726D-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=4652396. 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= 2.24D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-05 9.52D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 6.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 4.96D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-15 1.55D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002717 0.000548972 -0.000048066 2 6 0.000412921 0.000447642 -0.000151591 3 6 -0.000409573 -0.000972076 0.003180102 4 6 -0.000409573 -0.000972076 -0.003180102 5 6 0.000412921 0.000447642 0.000151591 6 6 0.000002717 0.000548972 0.000048066 7 1 0.000022128 0.000075130 0.000005229 8 1 -0.000024124 0.000046394 0.000000896 9 1 -0.000054842 0.000184636 -0.000280464 10 1 -0.000014344 -0.000079312 0.000270627 11 1 0.000065117 -0.000251386 0.000557840 12 1 0.000065117 -0.000251386 -0.000557840 13 1 -0.000014344 -0.000079312 -0.000270627 14 1 -0.000054842 0.000184636 0.000280464 15 1 -0.000024124 0.000046394 -0.000000896 16 1 0.000022128 0.000075130 -0.000005229 ------------------------------------------------------------------- Cartesian Forces: Max 0.003180102 RMS 0.000721869 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 8.13490 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707678 -0.955994 0.792674 2 6 0 0.418981 -0.157719 1.404362 3 6 0 0.321423 1.104817 1.759873 4 6 0 0.321423 1.104817 -1.759873 5 6 0 0.418981 -0.157719 -1.404362 6 6 0 -0.707678 -0.955994 -0.792674 7 1 0 -1.652685 -0.548123 1.129976 8 1 0 -0.657777 -1.979965 1.143719 9 1 0 1.360736 -0.667835 1.509839 10 1 0 1.155909 1.646986 2.162020 11 1 0 -0.595845 1.654854 1.652032 12 1 0 -0.595845 1.654854 -1.652032 13 1 0 1.155909 1.646986 -2.162020 14 1 0 1.360736 -0.667835 -1.509839 15 1 0 -0.657777 -1.979965 -1.143719 16 1 0 -1.652685 -0.548123 -1.129976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510221 0.000000 3 C 2.498292 1.315257 0.000000 4 C 3.438238 3.408210 3.519746 0.000000 5 C 2.594912 2.808723 3.408210 1.315257 0.000000 6 C 1.585348 2.594912 3.438238 2.498292 1.510221 7 H 1.083129 2.125913 2.650676 3.870470 3.296526 8 H 1.083623 2.132586 3.294595 4.348052 3.312507 9 H 2.208099 1.076219 2.070021 3.861798 3.104784 10 H 3.481892 2.091427 1.073330 4.046179 4.064370 11 H 2.750915 2.092041 1.074965 3.575614 3.695516 12 H 3.578495 3.695516 3.575614 1.074965 2.092041 13 H 4.356452 4.064370 4.046179 1.073330 2.091427 14 H 3.108527 3.104784 3.861798 2.070021 1.076219 15 H 2.191032 3.312507 4.348052 3.294595 2.132586 16 H 2.180820 3.296526 3.870470 2.650676 2.125913 6 7 8 9 10 6 C 0.000000 7 H 2.180820 0.000000 8 H 2.191032 1.743617 0.000000 9 H 3.108527 3.039628 2.435185 0.000000 10 H 4.356452 3.711040 4.181048 2.413647 0.000000 11 H 3.578495 2.498513 3.670712 3.040282 1.824497 12 H 2.750915 3.702646 4.586062 4.384122 4.197106 13 H 3.481892 4.852210 5.231839 4.345446 4.324041 14 H 2.208099 4.007950 3.582938 3.019677 4.345446 15 H 1.083623 2.865257 2.287437 3.582938 5.231839 16 H 1.083129 2.259951 2.865257 4.007950 4.852210 11 12 13 14 15 11 H 0.000000 12 H 3.304064 0.000000 13 H 4.197106 1.824497 0.000000 14 H 4.384122 3.040282 2.413647 0.000000 15 H 4.586062 3.670712 4.181048 2.435185 0.000000 16 H 3.702646 2.498513 3.711040 3.039628 1.743617 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8384507 2.8141891 2.0393412 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.3625877954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.679472934 A.U. after 10 cycles Convg = 0.2819D-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=4652396. 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= 2.22D+01 2.46D+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= 6.55D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-10 4.95D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-15 1.52D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.47 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 -0.000000269 0.000510109 -0.000045259 2 6 0.000373922 0.000475350 -0.000157356 3 6 -0.000373702 -0.000957531 0.002916069 4 6 -0.000373703 -0.000957531 -0.002916069 5 6 0.000373922 0.000475350 0.000157356 6 6 -0.000000269 0.000510109 0.000045259 7 1 0.000019735 0.000067020 0.000005982 8 1 -0.000019152 0.000043003 0.000000693 9 1 -0.000073839 0.000195447 -0.000262037 10 1 -0.000012385 -0.000074052 0.000246570 11 1 0.000085690 -0.000259345 0.000516045 12 1 0.000085690 -0.000259345 -0.000516045 13 1 -0.000012385 -0.000074052 -0.000246570 14 1 -0.000073838 0.000195447 0.000262037 15 1 -0.000019152 0.000043003 -0.000000693 16 1 0.000019735 0.000067020 -0.000005982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002916069 RMS 0.000668941 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 8.42553 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707642 -0.951824 0.792294 2 6 0 0.421423 -0.155729 1.402269 3 6 0 0.319086 1.098763 1.784033 4 6 0 0.319086 1.098763 -1.784033 5 6 0 0.421423 -0.155729 -1.402269 6 6 0 -0.707642 -0.951824 -0.792294 7 1 0 -1.651314 -0.541709 1.130581 8 1 0 -0.659254 -1.975786 1.143894 9 1 0 1.368290 -0.660580 1.485114 10 1 0 1.154896 1.639449 2.185429 11 1 0 -0.603967 1.643284 1.700184 12 1 0 -0.603967 1.643284 -1.700184 13 1 0 1.154896 1.639449 -2.185429 14 1 0 1.368290 -0.660580 -1.485114 15 1 0 -0.659254 -1.975786 -1.143894 16 1 0 -1.651314 -0.541709 -1.130581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510174 0.000000 3 C 2.498524 1.315281 0.000000 4 C 3.449135 3.425893 3.568066 0.000000 5 C 2.593195 2.804539 3.425893 1.315281 0.000000 6 C 1.584587 2.593195 3.449135 2.498524 1.510174 7 H 1.083120 2.125802 2.645869 3.881829 3.295535 8 H 1.083726 2.132423 3.289343 4.356920 3.311106 9 H 2.207785 1.076242 2.070138 3.857906 3.080327 10 H 3.482035 2.091407 1.073331 4.092377 4.078263 11 H 2.751291 2.092039 1.074971 3.645312 3.730025 12 H 3.599691 3.730025 3.645312 1.074971 2.092039 13 H 4.364697 4.078263 4.092377 1.073331 2.091407 14 H 3.095303 3.080327 3.857906 2.070138 1.076242 15 H 2.190813 3.311106 4.356920 3.289343 2.132423 16 H 2.180862 3.295535 3.881829 2.645869 2.125802 6 7 8 9 10 6 C 0.000000 7 H 2.180862 0.000000 8 H 2.190813 1.743828 0.000000 9 H 3.095303 3.042669 2.440724 0.000000 10 H 4.364697 3.707421 4.176824 2.413734 0.000000 11 H 3.599691 2.489092 3.661992 3.040370 1.824576 12 H 2.751291 3.726173 4.603206 4.398149 4.265162 13 H 3.482035 4.860884 5.238841 4.336884 4.370859 14 H 2.207785 3.996749 3.571048 2.970228 4.336884 15 H 1.083726 2.866007 2.287789 3.571048 5.238841 16 H 1.083120 2.261162 2.866007 3.996749 4.860884 11 12 13 14 15 11 H 0.000000 12 H 3.400367 0.000000 13 H 4.265162 1.824576 0.000000 14 H 4.398149 3.040370 2.413734 0.000000 15 H 4.603206 3.661992 4.176824 2.440724 0.000000 16 H 3.726173 2.489092 3.707421 3.042669 1.743828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8690498 2.7776886 2.0266457 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.1546921741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.679919199 A.U. after 10 cycles Convg = 0.2872D-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=4652396. 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 2.46D+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= 6.46D-01 1.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-05 8.94D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 6.64D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.47D-10 4.92D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 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 0.000002131 0.000474853 -0.000041950 2 6 0.000331192 0.000495022 -0.000135025 3 6 -0.000338474 -0.000937908 0.002676577 4 6 -0.000338474 -0.000937908 -0.002676577 5 6 0.000331192 0.000495022 0.000135025 6 6 0.000002131 0.000474853 0.000041950 7 1 0.000017464 0.000059310 0.000006148 8 1 -0.000014450 0.000039822 0.000000220 9 1 -0.000087778 0.000199872 -0.000236900 10 1 -0.000011030 -0.000070010 0.000227310 11 1 0.000100944 -0.000260962 0.000471773 12 1 0.000100945 -0.000260962 -0.000471773 13 1 -0.000011030 -0.000070010 -0.000227310 14 1 -0.000087778 0.000199872 0.000236900 15 1 -0.000014450 0.000039822 -0.000000220 16 1 0.000017464 0.000059310 -0.000006148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676577 RMS 0.000619997 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 8.71617 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707563 -0.947613 0.791916 2 6 0 0.423688 -0.153457 1.400258 3 6 0 0.316862 1.092426 1.808155 4 6 0 0.316862 1.092426 -1.808155 5 6 0 0.423688 -0.153457 -1.400258 6 6 0 -0.707563 -0.947613 -0.791916 7 1 0 -1.650020 -0.535573 1.131225 8 1 0 -0.660381 -1.971567 1.144024 9 1 0 1.375327 -0.652492 1.460768 10 1 0 1.153899 1.631694 2.208908 11 1 0 -0.611597 1.630854 1.748133 12 1 0 -0.611597 1.630854 -1.748133 13 1 0 1.153899 1.631694 -2.208908 14 1 0 1.375327 -0.652492 -1.460768 15 1 0 -0.660381 -1.971567 -1.144024 16 1 0 -1.650020 -0.535573 -1.131225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510130 0.000000 3 C 2.498789 1.315301 0.000000 4 C 3.459997 3.443479 3.616309 0.000000 5 C 2.591532 2.800515 3.443479 1.315301 0.000000 6 C 1.583833 2.591532 3.459997 2.498789 1.510130 7 H 1.083112 2.125714 2.641447 3.893451 3.294644 8 H 1.083830 2.132225 3.283920 4.365595 3.309698 9 H 2.207463 1.076250 2.070210 3.853692 3.056161 10 H 3.482202 2.091384 1.073332 4.138627 4.092193 11 H 2.751736 2.092033 1.074962 3.714718 3.764034 12 H 3.620712 3.764034 3.714718 1.074962 2.092033 13 H 4.372963 4.092193 4.138627 1.073332 2.091384 14 H 3.082226 3.056161 3.853692 2.070210 1.076250 15 H 2.190565 3.309698 4.365595 3.283920 2.132225 16 H 2.180934 3.294644 3.893451 2.641447 2.125714 6 7 8 9 10 6 C 0.000000 7 H 2.180934 0.000000 8 H 2.190565 1.744026 0.000000 9 H 3.082226 3.045488 2.446302 0.000000 10 H 4.372963 3.704107 4.172418 2.413763 0.000000 11 H 3.620712 2.480385 3.653049 3.040414 1.824634 12 H 2.751736 3.749991 4.619999 4.411189 4.333030 13 H 3.482202 4.869856 5.245689 4.328170 4.417816 14 H 2.207463 3.985577 3.559355 2.921536 4.328170 15 H 1.083830 2.866744 2.288049 3.559355 5.245689 16 H 1.083112 2.262449 2.866744 3.985577 4.869856 11 12 13 14 15 11 H 0.000000 12 H 3.496267 0.000000 13 H 4.333030 1.824634 0.000000 14 H 4.411189 3.040414 2.413763 0.000000 15 H 4.619999 3.653049 4.172418 2.446302 0.000000 16 H 3.749991 2.480385 3.704107 3.045488 1.744026 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9014828 2.7417198 2.0138328 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.9523659956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.680331142 A.U. after 10 cycles Convg = 0.2875D-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=4652396. 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= 6.37D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-05 8.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-07 6.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-10 4.89D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-15 1.47D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 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 0.000008130 0.000442669 -0.000038056 2 6 0.000287077 0.000506432 -0.000092589 3 6 -0.000304573 -0.000912990 0.002453609 4 6 -0.000304573 -0.000912990 -0.002453609 5 6 0.000287077 0.000506432 0.000092589 6 6 0.000008131 0.000442669 0.000038056 7 1 0.000015350 0.000052160 0.000005829 8 1 -0.000010223 0.000036852 -0.000000406 9 1 -0.000096491 0.000198562 -0.000207449 10 1 -0.000009957 -0.000066857 0.000211210 11 1 0.000110685 -0.000256828 0.000425921 12 1 0.000110686 -0.000256828 -0.000425921 13 1 -0.000009957 -0.000066857 -0.000211210 14 1 -0.000096491 0.000198562 0.000207449 15 1 -0.000010223 0.000036852 0.000000406 16 1 0.000015350 0.000052160 -0.000005829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453609 RMS 0.000573602 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 9.00681 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707406 -0.943339 0.791547 2 6 0 0.425763 -0.150934 1.398509 3 6 0 0.314735 1.085821 1.832305 4 6 0 0.314735 1.085821 -1.832305 5 6 0 0.425763 -0.150934 -1.398509 6 6 0 -0.707406 -0.943339 -0.791547 7 1 0 -1.648788 -0.529701 1.131870 8 1 0 -0.661167 -1.967299 1.144084 9 1 0 1.381785 -0.643704 1.437290 10 1 0 1.152847 1.623671 2.232719 11 1 0 -0.618693 1.617675 1.795635 12 1 0 -0.618693 1.617675 -1.795635 13 1 0 1.152847 1.623671 -2.232719 14 1 0 1.381785 -0.643704 -1.437290 15 1 0 -0.661167 -1.967299 -1.144084 16 1 0 -1.648788 -0.529701 -1.131870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510093 0.000000 3 C 2.499087 1.315321 0.000000 4 C 3.470859 3.461221 3.664610 0.000000 5 C 2.590043 2.797018 3.461221 1.315321 0.000000 6 C 1.583094 2.590043 3.470859 2.499087 1.510093 7 H 1.083105 2.125635 2.637412 3.905338 3.293940 8 H 1.083935 2.131978 3.278349 4.374108 3.308380 9 H 2.207144 1.076245 2.070238 3.849689 3.032912 10 H 3.482392 2.091358 1.073334 4.185228 4.106542 11 H 2.752246 2.092027 1.074943 3.783663 3.797555 12 H 3.641452 3.797555 3.783663 1.074943 2.092027 13 H 4.381354 4.106542 4.185228 1.073334 2.091358 14 H 3.069563 3.032912 3.849689 2.070238 1.076245 15 H 2.190274 3.308380 4.374108 3.278349 2.131978 16 H 2.181015 3.293940 3.905338 2.637412 2.125635 6 7 8 9 10 6 C 0.000000 7 H 2.181015 0.000000 8 H 2.190274 1.744199 0.000000 9 H 3.069563 3.048057 2.451842 0.000000 10 H 4.381354 3.701086 4.167834 2.413733 0.000000 11 H 3.641452 2.472429 3.643949 3.040421 1.824673 12 H 2.752246 3.773937 4.636355 4.423523 4.400684 13 H 3.482392 4.879203 5.252476 4.319996 4.465437 14 H 2.207144 3.974664 3.548105 2.874580 4.319996 15 H 1.083935 2.867411 2.288168 3.548105 5.252476 16 H 1.083105 2.263739 2.867411 3.974664 4.879203 11 12 13 14 15 11 H 0.000000 12 H 3.591269 0.000000 13 H 4.400684 1.824673 0.000000 14 H 4.423523 3.040421 2.413733 0.000000 15 H 4.636355 3.643949 4.167834 2.451842 0.000000 16 H 3.773937 2.472429 3.701086 3.048057 1.744199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9358982 2.7059762 2.0007544 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.7512451240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.680709552 A.U. after 10 cycles Convg = 0.2833D-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=4652396. 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 2.44D+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= 6.27D-01 1.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-07 6.58D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-10 4.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-15 1.46D-08. Inverted reduced A of dimension 312 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 0.000016043 0.000412947 -0.000033654 2 6 0.000243794 0.000509616 -0.000038169 3 6 -0.000272502 -0.000882664 0.002241444 4 6 -0.000272502 -0.000882663 -0.002241444 5 6 0.000243794 0.000509616 0.000038169 6 6 0.000016043 0.000412947 0.000033654 7 1 0.000013421 0.000045673 0.000005152 8 1 -0.000006607 0.000034077 -0.000001083 9 1 -0.000100309 0.000192453 -0.000176067 10 1 -0.000009027 -0.000064306 0.000196886 11 1 0.000115186 -0.000247797 0.000379628 12 1 0.000115187 -0.000247797 -0.000379628 13 1 -0.000009027 -0.000064306 -0.000196886 14 1 -0.000100309 0.000192453 0.000176067 15 1 -0.000006607 0.000034077 0.000001083 16 1 0.000013421 0.000045673 -0.000005152 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241444 RMS 0.000528887 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 9.29745 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707142 -0.938980 0.791190 2 6 0 0.427646 -0.148193 1.397169 3 6 0 0.312684 1.078957 1.856528 4 6 0 0.312684 1.078957 -1.856528 5 6 0 0.427646 -0.148193 -1.397169 6 6 0 -0.707142 -0.938980 -0.791190 7 1 0 -1.647600 -0.524060 1.132485 8 1 0 -0.661637 -1.962971 1.144055 9 1 0 1.387647 -0.634346 1.415061 10 1 0 1.151686 1.615339 2.257051 11 1 0 -0.625256 1.603854 1.842479 12 1 0 -0.625256 1.603854 -1.842479 13 1 0 1.151686 1.615339 -2.257051 14 1 0 1.387647 -0.634346 -1.415061 15 1 0 -0.661637 -1.962971 -1.144055 16 1 0 -1.647600 -0.524060 -1.132485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510065 0.000000 3 C 2.499411 1.315341 0.000000 4 C 3.481741 3.479319 3.713056 0.000000 5 C 2.588823 2.794338 3.479319 1.315341 0.000000 6 C 1.582380 2.588823 3.481741 2.499411 1.510065 7 H 1.083099 2.125554 2.633745 3.917471 3.293489 8 H 1.084040 2.131672 3.272652 4.382480 3.307231 9 H 2.206844 1.076229 2.070229 3.846329 3.011078 10 H 3.482605 2.091333 1.073336 4.232394 4.121602 11 H 2.752801 2.092025 1.074916 3.851999 3.830612 12 H 3.661819 3.830612 3.851999 1.074916 2.092025 13 H 4.389938 4.121602 4.232394 1.073336 2.091333 14 H 3.057530 3.011078 3.846329 2.070229 1.076229 15 H 2.189932 3.307231 4.382480 3.272652 2.131672 16 H 2.181088 3.293489 3.917471 2.633745 2.125554 6 7 8 9 10 6 C 0.000000 7 H 2.181088 0.000000 8 H 2.189932 1.744340 0.000000 9 H 3.057530 3.050367 2.457286 0.000000 10 H 4.389938 3.698335 4.163077 2.413650 0.000000 11 H 3.661819 2.465217 3.634744 3.040395 1.824699 12 H 2.752801 3.797843 4.652198 4.435413 4.468086 13 H 3.482605 4.888966 5.259275 4.312907 4.514101 14 H 2.206844 3.964200 3.537498 2.830123 4.312907 15 H 1.084040 2.867965 2.288110 3.537498 5.259275 16 H 1.083099 2.264970 2.867965 3.964200 4.888966 11 12 13 14 15 11 H 0.000000 12 H 3.684957 0.000000 13 H 4.468086 1.824699 0.000000 14 H 4.435413 3.040395 2.413650 0.000000 15 H 4.652198 3.634744 4.163077 2.457286 0.000000 16 H 3.797843 2.465217 3.698335 3.050367 1.744340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9724121 2.6702465 1.9873134 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.5479365417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.681055154 A.U. after 10 cycles Convg = 0.2757D-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=4652396. 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 2.43D+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= 6.17D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-05 8.93D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-07 6.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-10 4.80D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-15 1.35D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024368 0.000385004 -0.000028921 2 6 0.000203215 0.000505131 0.000020530 3 6 -0.000242578 -0.000847145 0.002036367 4 6 -0.000242578 -0.000847145 -0.002036367 5 6 0.000203215 0.000505131 -0.000020530 6 6 0.000024368 0.000385004 0.000028921 7 1 0.000011691 0.000039893 0.000004255 8 1 -0.000003661 0.000031470 -0.000001727 9 1 -0.000100034 0.000182733 -0.000144917 10 1 -0.000008208 -0.000062099 0.000183245 11 1 0.000115207 -0.000234988 0.000334108 12 1 0.000115207 -0.000234988 -0.000334108 13 1 -0.000008208 -0.000062099 -0.000183245 14 1 -0.000100034 0.000182733 0.000144917 15 1 -0.000003661 0.000031470 0.000001727 16 1 0.000011691 0.000039893 -0.000004255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036367 RMS 0.000485395 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 9.58808 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706750 -0.934515 0.790850 2 6 0 0.429345 -0.145265 1.396341 3 6 0 0.310686 1.071849 1.880841 4 6 0 0.310686 1.071849 -1.880841 5 6 0 0.429345 -0.145265 -1.396341 6 6 0 -0.706750 -0.934515 -0.790850 7 1 0 -1.646439 -0.518606 1.133047 8 1 0 -0.661826 -1.958571 1.143926 9 1 0 1.392935 -0.624538 1.394339 10 1 0 1.150377 1.606671 2.282013 11 1 0 -0.631318 1.589486 1.888501 12 1 0 -0.631318 1.589486 -1.888501 13 1 0 1.150377 1.606671 -2.282013 14 1 0 1.392935 -0.624538 -1.394339 15 1 0 -0.661826 -1.958571 -1.143926 16 1 0 -1.646439 -0.518606 -1.133047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510048 0.000000 3 C 2.499750 1.315366 0.000000 4 C 3.492650 3.497909 3.761682 0.000000 5 C 2.587940 2.792682 3.497909 1.315366 0.000000 6 C 1.581700 2.587940 3.492650 2.499750 1.510048 7 H 1.083095 2.125461 2.630415 3.929810 3.293336 8 H 1.084146 2.131301 3.266844 4.390722 3.306310 9 H 2.206572 1.076203 2.070187 3.843929 2.991003 10 H 3.482831 2.091312 1.073338 4.280241 4.137567 11 H 2.753381 2.092030 1.074886 3.919599 3.863231 12 H 3.681738 3.863231 3.919599 1.074886 2.092030 13 H 4.398754 4.137567 4.280241 1.073338 2.091312 14 H 3.046278 2.991003 3.843929 2.070187 1.076203 15 H 2.189536 3.306310 4.390722 3.266844 2.131301 16 H 2.181141 3.293336 3.929810 2.630415 2.125461 6 7 8 9 10 6 C 0.000000 7 H 2.181141 0.000000 8 H 2.189536 1.744443 0.000000 9 H 3.046278 3.052423 2.462599 0.000000 10 H 4.398754 3.695823 4.158158 2.413523 0.000000 11 H 3.681738 2.458706 3.625470 3.040345 1.824714 12 H 2.753381 3.821554 4.667468 4.447082 4.535187 13 H 3.482831 4.899144 5.266127 4.307283 4.564026 14 H 2.206572 3.954326 3.527673 2.788677 4.307283 15 H 1.084146 2.868374 2.287852 3.527673 5.266127 16 H 1.083095 2.266094 2.868374 3.954326 4.899144 11 12 13 14 15 11 H 0.000000 12 H 3.777002 0.000000 13 H 4.535187 1.824714 0.000000 14 H 4.447082 3.040345 2.413523 0.000000 15 H 4.667468 3.625470 4.158158 2.462599 0.000000 16 H 3.821554 2.458706 3.695823 3.052423 1.744443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0111024 2.6344208 1.9734657 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.3401669267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.681368754 A.U. after 10 cycles Convg = 0.2659D-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=4652396. 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 2.42D+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= 6.07D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-05 9.03D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-10 4.75D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-15 1.35D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031874 0.000358128 -0.000024082 2 6 0.000166691 0.000494012 0.000076842 3 6 -0.000214923 -0.000806970 0.001836366 4 6 -0.000214923 -0.000806969 -0.001836366 5 6 0.000166690 0.000494012 -0.000076842 6 6 0.000031874 0.000358128 0.000024082 7 1 0.000010161 0.000034800 0.000003274 8 1 -0.000001373 0.000028996 -0.000002276 9 1 -0.000096765 0.000170688 -0.000115743 10 1 -0.000007514 -0.000060002 0.000169511 11 1 0.000111849 -0.000219652 0.000290469 12 1 0.000111849 -0.000219652 -0.000290468 13 1 -0.000007514 -0.000060002 -0.000169511 14 1 -0.000096765 0.000170688 0.000115743 15 1 -0.000001373 0.000028996 0.000002276 16 1 0.000010161 0.000034800 -0.000003274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836366 RMS 0.000442945 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 9.87872 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706221 -0.929929 0.790530 2 6 0 0.430876 -0.142182 1.396079 3 6 0 0.308722 1.064506 1.905239 4 6 0 0.308722 1.064506 -1.905239 5 6 0 0.430876 -0.142182 -1.396079 6 6 0 -0.706221 -0.929929 -0.790530 7 1 0 -1.645289 -0.513293 1.133539 8 1 0 -0.661774 -1.954087 1.143693 9 1 0 1.397695 -0.614377 1.375248 10 1 0 1.148894 1.597652 2.307637 11 1 0 -0.636931 1.574650 1.933593 12 1 0 -0.636931 1.574650 -1.933593 13 1 0 1.148894 1.597652 -2.307637 14 1 0 1.397695 -0.614377 -1.375248 15 1 0 -0.661774 -1.954087 -1.143693 16 1 0 -1.645289 -0.513293 -1.133539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500091 1.315395 0.000000 4 C 3.503577 3.517061 3.810478 0.000000 5 C 2.587430 2.792158 3.517061 1.315395 0.000000 6 C 1.581060 2.587430 3.503577 2.500091 1.510041 7 H 1.083093 2.125350 2.627381 3.942307 3.293502 8 H 1.084251 2.130864 3.260939 4.398836 3.305650 9 H 2.206339 1.076170 2.070121 3.842669 2.972871 10 H 3.483064 2.091295 1.073340 4.328794 4.154526 11 H 2.753962 2.092043 1.074853 3.986369 3.895438 12 H 3.701157 3.895438 3.986369 1.074853 2.092043 13 H 4.407807 4.154526 4.328794 1.073340 2.091295 14 H 3.035890 2.972871 3.842669 2.070121 1.076170 15 H 2.189085 3.305650 4.398836 3.260939 2.130864 16 H 2.181164 3.293502 3.942307 2.627381 2.125350 6 7 8 9 10 6 C 0.000000 7 H 2.181164 0.000000 8 H 2.189085 1.744504 0.000000 9 H 3.035890 3.054242 2.467763 0.000000 10 H 4.407807 3.693516 4.153088 2.413364 0.000000 11 H 3.701157 2.452831 3.616151 3.040278 1.824722 12 H 2.753962 3.844944 4.682125 4.458696 4.601928 13 H 3.483064 4.909710 5.273050 4.303326 4.615275 14 H 2.206339 3.945122 3.518707 2.750496 4.303326 15 H 1.084251 2.868619 2.287385 3.518707 5.273050 16 H 1.083093 2.267079 2.868619 3.945122 4.909710 11 12 13 14 15 11 H 0.000000 12 H 3.867187 0.000000 13 H 4.601928 1.824722 0.000000 14 H 4.458696 3.040278 2.413364 0.000000 15 H 4.682125 3.616151 4.153088 2.467763 0.000000 16 H 3.844944 2.452831 3.693516 3.054242 1.744504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0520113 2.5984822 1.9592149 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.1268007819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.681651314 A.U. after 10 cycles Convg = 0.2548D-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=4652396. 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 2.40D+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= 5.96D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 6.41D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-10 4.69D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-15 1.38D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 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 0.000037681 0.000331652 -0.000019363 2 6 0.000134965 0.000477690 0.000125789 3 6 -0.000189511 -0.000762983 0.001640701 4 6 -0.000189511 -0.000762983 -0.001640701 5 6 0.000134965 0.000477689 -0.000125789 6 6 0.000037681 0.000331652 0.000019363 7 1 0.000008816 0.000030319 0.000002322 8 1 0.000000321 0.000026616 -0.000002694 9 1 -0.000091734 0.000157566 -0.000089706 10 1 -0.000006949 -0.000057810 0.000155246 11 1 0.000106411 -0.000203050 0.000249544 12 1 0.000106411 -0.000203051 -0.000249544 13 1 -0.000006949 -0.000057810 -0.000155246 14 1 -0.000091734 0.000157566 0.000089706 15 1 0.000000321 0.000026616 0.000002694 16 1 0.000008816 0.000030319 -0.000002322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640701 RMS 0.000401523 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 10.16935 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705554 -0.925210 0.790232 2 6 0 0.432259 -0.138965 1.396391 3 6 0 0.306772 1.056940 1.929700 4 6 0 0.306772 1.056940 -1.929700 5 6 0 0.432259 -0.138965 -1.396391 6 6 0 -0.705554 -0.925210 -0.790232 7 1 0 -1.644140 -0.508077 1.133955 8 1 0 -0.661519 -1.949511 1.143356 9 1 0 1.401991 -0.603928 1.357793 10 1 0 1.147231 1.588281 2.333890 11 1 0 -0.642161 1.559397 1.977707 12 1 0 -0.642161 1.559397 -1.977707 13 1 0 1.147231 1.588281 -2.333890 14 1 0 1.401991 -0.603928 -1.357793 15 1 0 -0.661519 -1.949511 -1.143356 16 1 0 -1.644140 -0.508077 -1.133955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510043 0.000000 3 C 2.500422 1.315429 0.000000 4 C 3.514506 3.536781 3.859401 0.000000 5 C 2.587299 2.792782 3.536781 1.315429 0.000000 6 C 1.580463 2.587299 3.514506 2.500422 1.510043 7 H 1.083092 2.125217 2.624603 3.954910 3.293983 8 H 1.084356 2.130364 3.254946 4.406814 3.305260 9 H 2.206149 1.076132 2.070040 3.842603 2.956704 10 H 3.483293 2.091284 1.073342 4.378002 4.172477 11 H 2.754522 2.092066 1.074822 4.052254 3.927257 12 H 3.720051 3.927257 4.052254 1.074822 2.092066 13 H 4.417079 4.172477 4.378002 1.073342 2.091284 14 H 3.026380 2.956704 3.842603 2.070040 1.076132 15 H 2.188582 3.305260 4.406814 3.254946 2.130364 16 H 2.181155 3.293983 3.954910 2.624603 2.125217 6 7 8 9 10 6 C 0.000000 7 H 2.181155 0.000000 8 H 2.188582 1.744524 0.000000 9 H 3.026380 3.055847 2.472782 0.000000 10 H 4.417079 3.691383 4.147881 2.413182 0.000000 11 H 3.720051 2.447515 3.606793 3.040202 1.824726 12 H 2.754522 3.867926 4.696153 4.470357 4.668257 13 H 3.483293 4.920611 5.280037 4.301070 4.667780 14 H 2.206149 3.936611 3.510614 2.715585 4.301070 15 H 1.084356 2.868697 2.286713 3.510614 5.280037 16 H 1.083092 2.267910 2.868697 3.936611 4.920611 11 12 13 14 15 11 H 0.000000 12 H 3.955413 0.000000 13 H 4.668257 1.824726 0.000000 14 H 4.470357 3.040202 2.413182 0.000000 15 H 4.696153 3.606793 4.147881 2.472782 0.000000 16 H 3.867926 2.447515 3.691383 3.055847 1.744524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0951525 2.5624890 1.9446028 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.9077302746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.681903920 A.U. after 10 cycles Convg = 0.2434D-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=4652396. 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 2.39D+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= 5.85D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-05 9.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-07 6.34D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-10 4.62D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-15 1.37D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041301 0.000305034 -0.000014948 2 6 0.000108185 0.000457736 0.000164479 3 6 -0.000166216 -0.000716188 0.001449472 4 6 -0.000166216 -0.000716188 -0.001449472 5 6 0.000108185 0.000457736 -0.000164479 6 6 0.000041301 0.000305034 0.000014948 7 1 0.000007631 0.000026349 0.000001477 8 1 0.000001517 0.000024296 -0.000002965 9 1 -0.000086086 0.000144406 -0.000067334 10 1 -0.000006481 -0.000055358 0.000140314 11 1 0.000100149 -0.000186274 0.000211797 12 1 0.000100149 -0.000186274 -0.000211797 13 1 -0.000006481 -0.000055358 -0.000140314 14 1 -0.000086086 0.000144406 0.000067334 15 1 0.000001517 0.000024296 0.000002965 16 1 0.000007631 0.000026349 -0.000001477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449472 RMS 0.000361208 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 10.45997 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704755 -0.920356 0.789955 2 6 0 0.433514 -0.135630 1.397249 3 6 0 0.304824 1.049155 1.954191 4 6 0 0.304824 1.049155 -1.954191 5 6 0 0.433514 -0.135630 -1.397249 6 6 0 -0.704755 -0.920356 -0.789955 7 1 0 -1.642983 -0.502920 1.134295 8 1 0 -0.661093 -1.944837 1.142923 9 1 0 1.405890 -0.593226 1.341879 10 1 0 1.145391 1.578566 2.360689 11 1 0 -0.647071 1.543758 2.020844 12 1 0 -0.647071 1.543758 -2.020844 13 1 0 1.145391 1.578566 -2.360689 14 1 0 1.405890 -0.593226 -1.341879 15 1 0 -0.661093 -1.944837 -1.142923 16 1 0 -1.642983 -0.502920 -1.134295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510052 0.000000 3 C 2.500733 1.315470 0.000000 4 C 3.525416 3.557025 3.908382 0.000000 5 C 2.587530 2.794497 3.557025 1.315470 0.000000 6 C 1.579910 2.587530 3.525416 2.500733 1.510052 7 H 1.083094 2.125062 2.622045 3.967573 3.294762 8 H 1.084460 2.129806 3.248867 4.414646 3.305127 9 H 2.206005 1.076092 2.069948 3.843675 2.942402 10 H 3.483512 2.091280 1.073345 4.427755 4.191340 11 H 2.755045 2.092100 1.074793 4.117237 3.958708 12 H 3.738419 3.958708 4.117237 1.074793 2.092100 13 H 4.426534 4.191340 4.427755 1.073345 2.091280 14 H 3.017707 2.942402 3.843675 2.069948 1.076092 15 H 2.188032 3.305127 4.414646 3.248867 2.129806 16 H 2.181115 3.294762 3.967573 2.622045 2.125062 6 7 8 9 10 6 C 0.000000 7 H 2.181115 0.000000 8 H 2.188032 1.744507 0.000000 9 H 3.017707 3.057265 2.477671 0.000000 10 H 4.426534 3.689398 4.142548 2.412988 0.000000 11 H 3.738419 2.442684 3.597393 3.040123 1.824727 12 H 2.755045 3.890455 4.709556 4.482104 4.734127 13 H 3.483512 4.931787 5.287064 4.300413 4.721377 14 H 2.206005 3.928768 3.503357 2.683758 4.300413 15 H 1.084460 2.868615 2.285847 3.503357 5.287064 16 H 1.083094 2.268590 2.868615 3.928768 4.931787 11 12 13 14 15 11 H 0.000000 12 H 4.041688 0.000000 13 H 4.734127 1.824727 0.000000 14 H 4.482104 3.040123 2.412988 0.000000 15 H 4.709556 3.597393 4.142548 2.477671 0.000000 16 H 3.890455 2.442684 3.689398 3.057265 1.744507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1405202 2.5265514 1.9296966 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.6836502987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.682127716 A.U. after 10 cycles Convg = 0.2325D-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=4652396. 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 2.37D+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= 5.74D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 9.08D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-07 6.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.55D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 1.35D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.35 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 0.000042613 0.000277921 -0.000010961 2 6 0.000086023 0.000435546 0.000192048 3 6 -0.000144848 -0.000667527 0.001263244 4 6 -0.000144848 -0.000667527 -0.001263244 5 6 0.000086023 0.000435546 -0.000192048 6 6 0.000042613 0.000277921 0.000010961 7 1 0.000006578 0.000022778 0.000000778 8 1 0.000002316 0.000022005 -0.000003094 9 1 -0.000080685 0.000131912 -0.000048610 10 1 -0.000006049 -0.000052538 0.000124818 11 1 0.000094052 -0.000170097 0.000177322 12 1 0.000094052 -0.000170097 -0.000177322 13 1 -0.000006049 -0.000052538 -0.000124818 14 1 -0.000080685 0.000131912 0.000048610 15 1 0.000002316 0.000022005 0.000003094 16 1 0.000006578 0.000022778 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263244 RMS 0.000322132 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 10.75061 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703836 -0.915363 0.789699 2 6 0 0.434662 -0.132184 1.398598 3 6 0 0.302870 1.041153 1.978681 4 6 0 0.302870 1.041153 -1.978681 5 6 0 0.434662 -0.132184 -1.398598 6 6 0 -0.703836 -0.915363 -0.789699 7 1 0 -1.641816 -0.497795 1.134566 8 1 0 -0.660522 -1.940059 1.142402 9 1 0 1.409457 -0.582276 1.327348 10 1 0 1.143389 1.568519 2.387932 11 1 0 -0.651720 1.527735 2.063060 12 1 0 -0.651720 1.527735 -2.063060 13 1 0 1.143389 1.568519 -2.387932 14 1 0 1.409457 -0.582276 -1.327348 15 1 0 -0.660522 -1.940059 -1.142402 16 1 0 -1.641816 -0.497795 -1.134566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510068 0.000000 3 C 2.501018 1.315516 0.000000 4 C 3.536289 3.577723 3.957362 0.000000 5 C 2.588087 2.797197 3.577723 1.315516 0.000000 6 C 1.579398 2.588087 3.536289 2.501018 1.510068 7 H 1.083098 2.124887 2.619675 3.980260 3.295809 8 H 1.084564 2.129197 3.242702 4.422320 3.305227 9 H 2.205906 1.076050 2.069852 3.845761 2.929777 10 H 3.483714 2.091283 1.073347 4.477935 4.210997 11 H 2.755520 2.092144 1.074768 4.181348 3.989816 12 H 3.756285 3.989816 4.181348 1.074768 2.092144 13 H 4.436131 4.210997 4.477935 1.073347 2.091283 14 H 3.009791 2.929777 3.845761 2.069852 1.076050 15 H 2.187440 3.305227 4.422320 3.242702 2.129197 16 H 2.181047 3.295809 3.980260 2.619675 2.124887 6 7 8 9 10 6 C 0.000000 7 H 2.181047 0.000000 8 H 2.187440 1.744455 0.000000 9 H 3.009791 3.058523 2.482457 0.000000 10 H 4.436131 3.687540 4.137096 2.412789 0.000000 11 H 3.756285 2.438271 3.587936 3.040044 1.824726 12 H 2.755520 3.912528 4.722358 4.493936 4.799522 13 H 3.483714 4.943179 5.294099 4.301165 4.775865 14 H 2.205906 3.921533 3.496864 2.654696 4.301165 15 H 1.084564 2.868388 2.284805 3.496864 5.294099 16 H 1.083098 2.269132 2.868388 3.921533 4.943179 11 12 13 14 15 11 H 0.000000 12 H 4.126120 0.000000 13 H 4.799522 1.824726 0.000000 14 H 4.493936 3.040044 2.412789 0.000000 15 H 4.722358 3.587936 4.137096 2.482457 0.000000 16 H 3.912528 2.438270 3.687540 3.058523 1.744455 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1881144 2.4907927 1.9145701 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.4556645269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.682323914 A.U. after 10 cycles Convg = 0.2228D-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=4652396. 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 2.36D+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= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 6.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.48D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-15 1.34D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041773 0.000250148 -0.000007452 2 6 0.000067873 0.000412315 0.000209304 3 6 -0.000125208 -0.000617881 0.001082575 4 6 -0.000125208 -0.000617881 -0.001082575 5 6 0.000067873 0.000412315 -0.000209304 6 6 0.000041773 0.000250148 0.000007452 7 1 0.000005632 0.000019507 0.000000230 8 1 0.000002808 0.000019724 -0.000003099 9 1 -0.000076106 0.000120483 -0.000033121 10 1 -0.000005585 -0.000049302 0.000108981 11 1 0.000088813 -0.000154993 0.000145906 12 1 0.000088814 -0.000154993 -0.000145906 13 1 -0.000005585 -0.000049302 -0.000108981 14 1 -0.000076106 0.000120483 0.000033121 15 1 0.000002808 0.000019724 0.000003099 16 1 0.000005632 0.000019507 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082575 RMS 0.000284457 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 11.04125 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702810 -0.910234 0.789463 2 6 0 0.435718 -0.128627 1.400377 3 6 0 0.300907 1.032935 2.003136 4 6 0 0.300907 1.032935 -2.003136 5 6 0 0.435718 -0.128627 -1.400377 6 6 0 -0.702810 -0.910234 -0.789463 7 1 0 -1.640638 -0.492682 1.134777 8 1 0 -0.659823 -1.935178 1.141803 9 1 0 1.412747 -0.571063 1.314018 10 1 0 1.141245 1.558157 2.415511 11 1 0 -0.656156 1.511318 2.104424 12 1 0 -0.656156 1.511318 -2.104424 13 1 0 1.141245 1.558157 -2.415511 14 1 0 1.412747 -0.571063 -1.314018 15 1 0 -0.659823 -1.935178 -1.141803 16 1 0 -1.640638 -0.492682 -1.134777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510090 0.000000 3 C 2.501271 1.315568 0.000000 4 C 3.547107 3.598791 4.006272 0.000000 5 C 2.588929 2.800753 3.598791 1.315568 0.000000 6 C 1.578926 2.588929 3.547107 2.501271 1.510090 7 H 1.083103 2.124696 2.617470 3.992944 3.297089 8 H 1.084666 2.128543 3.236447 4.429824 3.305528 9 H 2.205851 1.076008 2.069754 3.848702 2.918608 10 H 3.483895 2.091293 1.073349 4.528407 4.231313 11 H 2.755942 2.092197 1.074746 4.244629 4.020601 12 H 3.773682 4.020601 4.244629 1.074746 2.092197 13 H 4.445824 4.231313 4.528407 1.073349 2.091293 14 H 3.002541 2.918608 3.848702 2.069754 1.076008 15 H 2.186812 3.305528 4.429824 3.236447 2.128543 16 H 2.180957 3.297089 3.992944 2.617470 2.124696 6 7 8 9 10 6 C 0.000000 7 H 2.180957 0.000000 8 H 2.186812 1.744374 0.000000 9 H 3.002541 3.059645 2.487170 0.000000 10 H 4.445824 3.685795 4.131533 2.412587 0.000000 11 H 3.773682 2.434222 3.578406 3.039969 1.824724 12 H 2.755942 3.934164 4.734590 4.505820 4.864428 13 H 3.483895 4.954731 5.301105 4.303101 4.831022 14 H 2.205851 3.914831 3.491047 2.628035 4.303101 15 H 1.084666 2.868033 2.283606 3.491047 5.301105 16 H 1.083103 2.269555 2.868033 3.914831 4.954731 11 12 13 14 15 11 H 0.000000 12 H 4.208849 0.000000 13 H 4.864428 1.824724 0.000000 14 H 4.505820 3.039969 2.412587 0.000000 15 H 4.734590 3.578406 4.131533 2.487170 0.000000 16 H 3.934164 2.434222 3.685795 3.059645 1.744374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2379323 2.4553411 1.8992981 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.2250909530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.682493657 A.U. after 10 cycles Convg = 0.2146D-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=4652396. 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 2.34D+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= 5.51D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-05 8.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-10 4.40D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-12 2.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-15 1.32D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 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 0.000039103 0.000221709 -0.000004419 2 6 0.000053028 0.000388601 0.000217825 3 6 -0.000107070 -0.000567665 0.000908060 4 6 -0.000107070 -0.000567665 -0.000908060 5 6 0.000053028 0.000388601 -0.000217825 6 6 0.000039103 0.000221709 0.000004419 7 1 0.000004770 0.000016461 -0.000000183 8 1 0.000003061 0.000017439 -0.000003000 9 1 -0.000072518 0.000110151 -0.000020310 10 1 -0.000005038 -0.000045653 0.000093070 11 1 0.000084663 -0.000141042 0.000117207 12 1 0.000084663 -0.000141042 -0.000117207 13 1 -0.000005038 -0.000045653 -0.000093070 14 1 -0.000072518 0.000110151 0.000020310 15 1 0.000003061 0.000017439 0.000003000 16 1 0.000004770 0.000016461 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908060 RMS 0.000248348 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 11.33185 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701691 -0.904974 0.789245 2 6 0 0.436695 -0.124957 1.402520 3 6 0 0.298934 1.024501 2.027526 4 6 0 0.298934 1.024501 -2.027526 5 6 0 0.436695 -0.124957 -1.402520 6 6 0 -0.701691 -0.904974 -0.789245 7 1 0 -1.639451 -0.487568 1.134938 8 1 0 -0.659008 -1.930192 1.141135 9 1 0 1.415804 -0.559566 1.301714 10 1 0 1.138978 1.547495 2.443320 11 1 0 -0.660413 1.494490 2.145009 12 1 0 -0.660413 1.494490 -2.145009 13 1 0 1.138978 1.547495 -2.443320 14 1 0 1.415804 -0.559566 -1.301714 15 1 0 -0.659008 -1.930192 -1.141135 16 1 0 -1.639451 -0.487568 -1.134938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510117 0.000000 3 C 2.501492 1.315623 0.000000 4 C 3.557854 3.620144 4.055052 0.000000 5 C 2.590015 2.805039 3.620144 1.315623 0.000000 6 C 1.578490 2.590015 3.557854 2.501492 1.510117 7 H 1.083109 2.124492 2.615415 4.005604 3.298569 8 H 1.084768 2.127853 3.230101 4.437147 3.305997 9 H 2.205836 1.075965 2.069654 3.852337 2.908680 10 H 3.484054 2.091307 1.073351 4.579046 4.252150 11 H 2.756307 2.092259 1.074727 4.307120 4.051076 12 H 3.790644 4.051076 4.307120 1.074727 2.092259 13 H 4.455575 4.252150 4.579046 1.073351 2.091307 14 H 2.995864 2.908680 3.852337 2.069654 1.075965 15 H 2.186153 3.305997 4.437147 3.230101 2.127853 16 H 2.180849 3.298569 4.005604 2.615415 2.124492 6 7 8 9 10 6 C 0.000000 7 H 2.180849 0.000000 8 H 2.186153 1.744268 0.000000 9 H 2.995864 3.060650 2.491836 0.000000 10 H 4.455575 3.684157 4.125863 2.412385 0.000000 11 H 3.790644 2.430496 3.568783 3.039896 1.824721 12 H 2.756307 3.955392 4.746282 4.517712 4.928832 13 H 3.484054 4.966395 5.308049 4.305998 4.886641 14 H 2.205836 3.908585 3.485824 2.603427 4.305998 15 H 1.084768 2.867568 2.282270 3.485824 5.308049 16 H 1.083109 2.269877 2.867568 3.908585 4.966395 11 12 13 14 15 11 H 0.000000 12 H 4.290018 0.000000 13 H 4.928832 1.824721 0.000000 14 H 4.517712 3.039896 2.412385 0.000000 15 H 4.746282 3.568783 4.125863 2.491836 0.000000 16 H 3.955392 2.430496 3.684157 3.060650 1.744268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2899751 2.4203130 1.8839483 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.9932103512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.682638028 A.U. after 10 cycles Convg = 0.2078D-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=4652396. 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 2.32D+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= 5.40D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-05 8.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-07 6.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-10 4.40D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-15 1.30D-08. Inverted reduced A of dimension 313 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 0.000034972 0.000192683 -0.000001825 2 6 0.000040830 0.000364650 0.000219455 3 6 -0.000090229 -0.000517087 0.000740098 4 6 -0.000090229 -0.000517086 -0.000740098 5 6 0.000040830 0.000364650 -0.000219455 6 6 0.000034972 0.000192683 0.000001825 7 1 0.000003976 0.000013588 -0.000000489 8 1 0.000003127 0.000015146 -0.000002820 9 1 -0.000069889 0.000100787 -0.000009614 10 1 -0.000004383 -0.000041630 0.000077316 11 1 0.000081597 -0.000128137 0.000090845 12 1 0.000081597 -0.000128137 -0.000090845 13 1 -0.000004383 -0.000041630 -0.000077316 14 1 -0.000069889 0.000100787 0.000009614 15 1 0.000003127 0.000015146 0.000002820 16 1 0.000003976 0.000013588 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740098 RMS 0.000213996 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 11.62251 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700489 -0.899584 0.789044 2 6 0 0.437602 -0.121171 1.404972 3 6 0 0.296950 1.015845 2.051836 4 6 0 0.296950 1.015845 -2.051836 5 6 0 0.437602 -0.121171 -1.404972 6 6 0 -0.700489 -0.899584 -0.789044 7 1 0 -1.638257 -0.482444 1.135059 8 1 0 -0.658084 -1.925101 1.140406 9 1 0 1.418663 -0.547754 1.290275 10 1 0 1.136607 1.536543 2.471284 11 1 0 -0.664521 1.477225 2.184902 12 1 0 -0.664521 1.477225 -2.184902 13 1 0 1.136607 1.536543 -2.471284 14 1 0 1.418663 -0.547754 -1.290275 15 1 0 -0.658084 -1.925101 -1.140406 16 1 0 -1.638257 -0.482444 -1.135059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510148 0.000000 3 C 2.501679 1.315683 0.000000 4 C 3.568522 3.641718 4.103673 0.000000 5 C 2.591309 2.809944 3.641718 1.315683 0.000000 6 C 1.578087 2.591309 3.568522 2.501679 1.510148 7 H 1.083116 2.124279 2.613499 4.018233 3.300222 8 H 1.084868 2.127131 3.223655 4.444284 3.306606 9 H 2.205861 1.075922 2.069554 3.856525 2.899795 10 H 3.484189 2.091326 1.073353 4.629770 4.273404 11 H 2.756617 2.092328 1.074712 4.368895 4.081267 12 H 3.807212 4.081267 4.368895 1.074712 2.092328 13 H 4.465353 4.273404 4.629770 1.073353 2.091326 14 H 2.989675 2.899795 3.856525 2.069554 1.075922 15 H 2.185465 3.306606 4.444284 3.223655 2.127131 16 H 2.180730 3.300222 4.018233 2.613499 2.124279 6 7 8 9 10 6 C 0.000000 7 H 2.180730 0.000000 8 H 2.185465 1.744141 0.000000 9 H 2.989675 3.061554 2.496481 0.000000 10 H 4.465353 3.682617 4.120088 2.412184 0.000000 11 H 3.807212 2.427063 3.559049 3.039827 1.824718 12 H 2.756617 3.976255 4.757471 4.529575 4.992759 13 H 3.484189 4.978141 5.314903 4.309661 4.942568 14 H 2.205861 3.902726 3.481116 2.580550 4.309661 15 H 1.084868 2.867009 2.280813 3.481116 5.314903 16 H 1.083116 2.270118 2.867009 3.902726 4.978141 11 12 13 14 15 11 H 0.000000 12 H 4.369803 0.000000 13 H 4.992759 1.824718 0.000000 14 H 4.529575 3.039827 2.412184 0.000000 15 H 4.757471 3.559049 4.120088 2.496481 0.000000 16 H 3.976255 2.427063 3.682617 3.061554 1.744141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3442812 2.3857848 1.8685690 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.7609901906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.682758119 A.U. after 10 cycles Convg = 0.2022D-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=4652396. 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= 1.94D+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= 5.29D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-05 8.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.44D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-15 1.27D-08. Inverted reduced A of dimension 312 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 0.000029709 0.000163165 0.000000390 2 6 0.000030735 0.000340755 0.000216037 3 6 -0.000074519 -0.000466408 0.000578632 4 6 -0.000074519 -0.000466408 -0.000578632 5 6 0.000030735 0.000340755 -0.000216037 6 6 0.000029709 0.000163165 -0.000000390 7 1 0.000003241 0.000010850 -0.000000715 8 1 0.000003039 0.000012841 -0.000002575 9 1 -0.000068169 0.000092256 -0.000000512 10 1 -0.000003618 -0.000037295 0.000061874 11 1 0.000079582 -0.000116165 0.000066419 12 1 0.000079582 -0.000116165 -0.000066419 13 1 -0.000003618 -0.000037295 -0.000061874 14 1 -0.000068169 0.000092256 0.000000512 15 1 0.000003039 0.000012841 0.000002575 16 1 0.000003241 0.000010850 0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578632 RMS 0.000181668 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 11.91311 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699216 -0.894071 0.788857 2 6 0 0.438448 -0.117264 1.407685 3 6 0 0.294960 1.006967 2.076040 4 6 0 0.294960 1.006967 -2.076040 5 6 0 0.438448 -0.117264 -1.407685 6 6 0 -0.699216 -0.894071 -0.788857 7 1 0 -1.637059 -0.477306 1.135146 8 1 0 -0.657057 -1.919905 1.139624 9 1 0 1.421347 -0.535606 1.279577 10 1 0 1.134147 1.525316 2.499322 11 1 0 -0.668497 1.459507 2.224149 12 1 0 -0.668497 1.459507 -2.224149 13 1 0 1.134147 1.525316 -2.499322 14 1 0 1.421347 -0.535606 -1.279577 15 1 0 -0.657057 -1.919905 -1.139624 16 1 0 -1.637059 -0.477306 -1.135146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510184 0.000000 3 C 2.501833 1.315744 0.000000 4 C 3.579101 3.663445 4.152080 0.000000 5 C 2.592779 2.815371 3.663445 1.315744 0.000000 6 C 1.577714 2.592779 3.579101 2.501833 1.510184 7 H 1.083124 2.124061 2.611713 4.030816 3.302022 8 H 1.084966 2.126383 3.217109 4.451226 3.307330 9 H 2.205922 1.075878 2.069453 3.861146 2.891795 10 H 3.484299 2.091348 1.073354 4.680476 4.294971 11 H 2.756871 2.092402 1.074699 4.429974 4.111175 12 H 3.823412 4.111175 4.429974 1.074699 2.092402 13 H 4.475128 4.294971 4.680476 1.073354 2.091348 14 H 2.983907 2.891795 3.861146 2.069453 1.075878 15 H 2.184754 3.307330 4.451226 3.217109 2.126383 16 H 2.180603 3.302022 4.030816 2.611713 2.124061 6 7 8 9 10 6 C 0.000000 7 H 2.180603 0.000000 8 H 2.184754 1.743994 0.000000 9 H 2.983907 3.062370 2.501127 0.000000 10 H 4.475128 3.681175 4.114212 2.411983 0.000000 11 H 3.823412 2.423898 3.549190 3.039760 1.824713 12 H 2.756871 3.996776 4.768178 4.541368 5.056188 13 H 3.484299 4.989933 5.321643 4.313926 4.998644 14 H 2.205922 3.897196 3.476863 2.559154 4.313926 15 H 1.084966 2.866369 2.279247 3.476863 5.321643 16 H 1.083124 2.270292 2.866369 3.897196 4.989933 11 12 13 14 15 11 H 0.000000 12 H 4.448299 0.000000 13 H 5.056188 1.824713 0.000000 14 H 4.541368 3.039760 2.411983 0.000000 15 H 4.768178 3.549190 4.114212 2.501127 0.000000 16 H 3.996776 2.423898 3.681175 3.062370 1.743994 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4008629 2.3518372 1.8532089 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.5293832622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.682854853 A.U. after 10 cycles Convg = 0.1974D-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=4652396. 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 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 8.95D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 4.47D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 2.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-15 1.25D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023597 0.000133242 0.000002270 2 6 0.000022315 0.000316529 0.000208716 3 6 -0.000059758 -0.000415289 0.000423846 4 6 -0.000059758 -0.000415289 -0.000423846 5 6 0.000022315 0.000316529 -0.000208716 6 6 0.000023597 0.000133242 -0.000002270 7 1 0.000002556 0.000008227 -0.000000882 8 1 0.000002822 0.000010525 -0.000002280 9 1 -0.000067086 0.000084262 0.000007328 10 1 -0.000002758 -0.000032687 0.000046864 11 1 0.000078312 -0.000104809 0.000043682 12 1 0.000078312 -0.000104809 -0.000043682 13 1 -0.000002758 -0.000032687 -0.000046864 14 1 -0.000067086 0.000084262 -0.000007328 15 1 0.000002822 0.000010525 0.000002280 16 1 0.000002556 0.000008227 0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423846 RMS 0.000151712 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 12.20377 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697879 -0.888434 0.788683 2 6 0 0.439237 -0.113231 1.410622 3 6 0 0.292963 0.997862 2.100132 4 6 0 0.292963 0.997862 -2.100132 5 6 0 0.439237 -0.113231 -1.410622 6 6 0 -0.697879 -0.888434 -0.788683 7 1 0 -1.635859 -0.472149 1.135207 8 1 0 -0.655930 -1.914604 1.138792 9 1 0 1.423878 -0.523093 1.269508 10 1 0 1.131611 1.513819 2.527389 11 1 0 -0.672358 1.441309 2.262821 12 1 0 -0.672358 1.441309 -2.262821 13 1 0 1.131611 1.513819 -2.527389 14 1 0 1.423878 -0.523093 -1.269508 15 1 0 -0.655930 -1.914604 -1.138792 16 1 0 -1.635859 -0.472149 -1.135206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510225 0.000000 3 C 2.501955 1.315808 0.000000 4 C 3.589587 3.685284 4.200264 0.000000 5 C 2.594401 2.821243 3.685284 1.315808 0.000000 6 C 1.577367 2.594401 3.589587 2.501955 1.510225 7 H 1.083133 2.123841 2.610051 4.043353 3.303950 8 H 1.085063 2.125612 3.210457 4.457969 3.308149 9 H 2.206019 1.075833 2.069350 3.866102 2.884545 10 H 3.484386 2.091373 1.073355 4.731119 4.316781 11 H 2.757071 2.092483 1.074689 4.490417 4.140824 12 H 3.839275 4.140824 4.490417 1.074689 2.092483 13 H 4.484884 4.316781 4.731119 1.073355 2.091373 14 H 2.978503 2.884545 3.866102 2.069350 1.075833 15 H 2.184021 3.308149 4.457969 3.210457 2.125612 16 H 2.180471 3.303950 4.043353 2.610051 2.123841 6 7 8 9 10 6 C 0.000000 7 H 2.180471 0.000000 8 H 2.184021 1.743832 0.000000 9 H 2.978503 3.063106 2.505791 0.000000 10 H 4.484884 3.679827 4.108234 2.411782 0.000000 11 H 3.839275 2.420986 3.539190 3.039696 1.824707 12 H 2.757071 4.016995 4.778431 4.553068 5.119148 13 H 3.484386 5.001756 5.328252 4.318664 5.054778 14 H 2.206019 3.891945 3.473012 2.539016 4.318664 15 H 1.085063 2.865660 2.277585 3.473012 5.328252 16 H 1.083133 2.270413 2.865660 3.891945 5.001756 11 12 13 14 15 11 H 0.000000 12 H 4.525642 0.000000 13 H 5.119148 1.824707 0.000000 14 H 4.553068 3.039696 2.411782 0.000000 15 H 4.778431 3.539190 4.108234 2.505791 0.000000 16 H 4.016995 2.420986 3.679827 3.063106 1.743832 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4597822 2.3185069 1.8378953 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.2989459536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.682929161 A.U. after 10 cycles Convg = 0.1934D-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=4652396. 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= 1.89D+01 2.27D+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= 5.05D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-05 9.00D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-07 5.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 4.50D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-15 1.22D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016834 0.000102971 0.000003875 2 6 0.000015257 0.000292231 0.000198734 3 6 -0.000045844 -0.000363954 0.000275288 4 6 -0.000045843 -0.000363954 -0.000275288 5 6 0.000015257 0.000292231 -0.000198734 6 6 0.000016834 0.000102971 -0.000003875 7 1 0.000001916 0.000005695 -0.000001009 8 1 0.000002494 0.000008195 -0.000001945 9 1 -0.000066620 0.000076724 0.000014238 10 1 -0.000001812 -0.000027864 0.000032326 11 1 0.000077775 -0.000093999 0.000022330 12 1 0.000077775 -0.000093999 -0.000022330 13 1 -0.000001812 -0.000027864 -0.000032326 14 1 -0.000066620 0.000076724 -0.000014238 15 1 0.000002494 0.000008195 0.000001945 16 1 0.000001916 0.000005695 0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363954 RMS 0.000124871 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 12.49428 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696486 -0.882682 0.788523 2 6 0 0.439974 -0.109071 1.413747 3 6 0 0.290963 0.988535 2.124082 4 6 0 0.290963 0.988535 -2.124082 5 6 0 0.439974 -0.109071 -1.413747 6 6 0 -0.696486 -0.882682 -0.788523 7 1 0 -1.634660 -0.466974 1.135245 8 1 0 -0.654707 -1.909202 1.137918 9 1 0 1.426265 -0.510202 1.259989 10 1 0 1.129011 1.502068 2.555418 11 1 0 -0.676109 1.422627 2.300931 12 1 0 -0.676108 1.422627 -2.300931 13 1 0 1.129011 1.502068 -2.555418 14 1 0 1.426265 -0.510202 -1.259989 15 1 0 -0.654707 -1.909202 -1.137918 16 1 0 -1.634660 -0.466974 -1.135245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510272 0.000000 3 C 2.502045 1.315872 0.000000 4 C 3.599969 3.707179 4.248164 0.000000 5 C 2.596152 2.827493 3.707179 1.315872 0.000000 6 C 1.577045 2.596152 3.599969 2.502045 1.510272 7 H 1.083143 2.123620 2.608511 4.055828 3.305988 8 H 1.085157 2.124824 3.203699 4.464506 3.309047 9 H 2.206150 1.075787 2.069246 3.871313 2.877940 10 H 3.484450 2.091400 1.073355 4.781607 4.338757 11 H 2.757217 2.092567 1.074681 4.550210 4.170200 12 H 3.854814 4.170200 4.550209 1.074681 2.092567 13 H 4.494598 4.338756 4.781607 1.073355 2.091400 14 H 2.973418 2.877940 3.871313 2.069246 1.075787 15 H 2.183269 3.309047 4.464506 3.203699 2.124824 16 H 2.180336 3.305988 4.055828 2.608511 2.123620 6 7 8 9 10 6 C 0.000000 7 H 2.180336 0.000000 8 H 2.183269 1.743656 0.000000 9 H 2.973418 3.063771 2.510488 0.000000 10 H 4.494598 3.678572 4.102160 2.411581 0.000000 11 H 3.854814 2.418313 3.529043 3.039632 1.824701 12 H 2.757217 4.036919 4.788238 4.564642 5.181592 13 H 3.484450 5.013581 5.334711 4.323762 5.110836 14 H 2.206150 3.886937 3.469525 2.519978 4.323762 15 H 1.085157 2.864891 2.275836 3.469526 5.334711 16 H 1.083143 2.270490 2.864891 3.886937 5.013581 11 12 13 14 15 11 H 0.000000 12 H 4.601862 0.000000 13 H 5.181592 1.824701 0.000000 14 H 4.564642 3.039632 2.411581 0.000000 15 H 4.788238 3.529043 4.102160 2.510488 0.000000 16 H 4.036919 2.418313 3.678572 3.063771 1.743656 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5210453 2.2858542 1.8226661 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.0703848632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.682981818 A.U. after 10 cycles Convg = 0.1903D-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=4652396. 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= 1.86D+01 2.25D+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= 4.93D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-05 9.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-10 4.52D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-12 2.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-15 1.19D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009594 0.000072391 0.000005230 2 6 0.000009330 0.000267283 0.000186517 3 6 -0.000032658 -0.000311875 0.000133090 4 6 -0.000032658 -0.000311875 -0.000133090 5 6 0.000009330 0.000267282 -0.000186517 6 6 0.000009594 0.000072392 -0.000005230 7 1 0.000001316 0.000003247 -0.000001105 8 1 0.000002066 0.000005851 -0.000001577 9 1 -0.000066505 0.000069381 0.000020360 10 1 -0.000000802 -0.000022838 0.000018317 11 1 0.000077659 -0.000083440 0.000002254 12 1 0.000077659 -0.000083440 -0.000002255 13 1 -0.000000802 -0.000022838 -0.000018317 14 1 -0.000066505 0.000069380 -0.000020360 15 1 0.000002066 0.000005851 0.000001577 16 1 0.000001316 0.000003247 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311875 RMS 0.000102324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 12.78484 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695044 -0.876812 0.788373 2 6 0 0.440661 -0.104777 1.417034 3 6 0 0.288962 0.978976 2.147896 4 6 0 0.288962 0.978976 -2.147896 5 6 0 0.440661 -0.104777 -1.417034 6 6 0 -0.695044 -0.876812 -0.788373 7 1 0 -1.633463 -0.461776 1.135265 8 1 0 -0.653389 -1.903695 1.137004 9 1 0 1.428521 -0.496904 1.250941 10 1 0 1.126357 1.490063 2.583388 11 1 0 -0.679758 1.403430 2.338543 12 1 0 -0.679758 1.403431 -2.338542 13 1 0 1.126357 1.490063 -2.583388 14 1 0 1.428521 -0.496904 -1.250941 15 1 0 -0.653390 -1.903695 -1.137004 16 1 0 -1.633463 -0.461776 -1.135265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510324 0.000000 3 C 2.502103 1.315938 0.000000 4 C 3.610248 3.729110 4.295792 0.000000 5 C 2.598015 2.834069 3.729110 1.315938 0.000000 6 C 1.576746 2.598015 3.610248 2.502103 1.510324 7 H 1.083153 2.123401 2.607088 4.068247 3.308122 8 H 1.085250 2.124022 3.196830 4.470838 3.310010 9 H 2.206315 1.075740 2.069141 3.876713 2.871884 10 H 3.484491 2.091429 1.073356 4.831924 4.360857 11 H 2.757311 2.092655 1.074675 4.609416 4.199332 12 H 3.870057 4.199331 4.609415 1.074675 2.092655 13 H 4.504261 4.360857 4.831924 1.073356 2.091429 14 H 2.968612 2.871885 3.876714 2.069141 1.075740 15 H 2.182499 3.310010 4.470838 3.196830 2.124022 16 H 2.180199 3.308122 4.068247 2.607088 2.123401 6 7 8 9 10 6 C 0.000000 7 H 2.180199 0.000000 8 H 2.182499 1.743467 0.000000 9 H 2.968612 3.064369 2.515232 0.000000 10 H 4.504261 3.677410 4.095988 2.411381 0.000000 11 H 3.870057 2.415870 3.518731 3.039570 1.824693 12 H 2.757311 4.056586 4.797624 4.576079 5.243563 13 H 3.484491 5.025402 5.341012 4.329136 5.166777 14 H 2.206315 3.882133 3.466366 2.501882 4.329136 15 H 1.085250 2.864067 2.274009 3.466366 5.341012 16 H 1.083153 2.270530 2.864068 3.882133 5.025402 11 12 13 14 15 11 H 0.000000 12 H 4.677085 0.000000 13 H 5.243564 1.824693 0.000000 14 H 4.576079 3.039570 2.411381 0.000000 15 H 4.797624 3.518731 4.095988 2.515232 0.000000 16 H 4.056585 2.415869 3.677410 3.064369 1.743467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5847434 2.2538836 1.8075321 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 218.8439291878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.683013612 A.U. after 10 cycles Convg = 0.1881D-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=4652396. 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= 1.83D+01 2.22D+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= 4.81D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 9.21D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 5.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 4.54D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-15 1.16D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001979 0.000041520 0.000006390 2 6 0.000004364 0.000242197 0.000173061 3 6 -0.000020163 -0.000259498 -0.000003525 4 6 -0.000020159 -0.000259497 0.000003524 5 6 0.000004362 0.000242193 -0.000173061 6 6 0.000001975 0.000041524 -0.000006389 7 1 0.000000756 0.000000865 -0.000001184 8 1 0.000001551 0.000003492 -0.000001186 9 1 -0.000066865 0.000062282 0.000025950 10 1 0.000000265 -0.000017660 0.000004817 11 1 0.000078114 -0.000073199 -0.000016823 12 1 0.000078111 -0.000073196 0.000016822 13 1 0.000000265 -0.000017661 -0.000004817 14 1 -0.000066862 0.000062279 -0.000025949 15 1 0.000001550 0.000003492 0.000001185 16 1 0.000000755 0.000000866 0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259498 RMS 0.000086428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 13.07547 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692562 -0.872187 0.788453 2 6 0 0.441460 -0.099861 1.419913 3 6 0 0.286200 0.969817 2.170584 4 6 0 0.287922 0.969472 -2.170275 5 6 0 0.441076 -0.101246 -1.420683 6 6 0 -0.694694 -0.870035 -0.788027 7 1 0 -1.631815 -0.460625 1.137285 8 1 0 -0.648011 -1.899775 1.134920 9 1 0 1.431236 -0.481426 1.241316 10 1 0 1.122542 1.479701 2.609486 11 1 0 -0.684477 1.383222 2.375127 12 1 0 -0.681790 1.386036 -2.372682 13 1 0 1.125032 1.477079 -2.610371 14 1 0 1.429853 -0.486217 -1.244115 15 1 0 -0.656081 -1.896924 -1.137279 16 1 0 -1.632845 -0.452980 -1.133257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510376 0.000000 3 C 2.502247 1.315988 0.000000 4 C 3.620377 3.749200 4.340859 0.000000 5 C 2.599955 2.840596 3.750781 1.315972 0.000000 6 C 1.576483 2.599810 3.619473 2.501986 1.510386 7 H 1.083172 2.123322 2.606272 4.082955 3.311983 8 H 1.085339 2.123171 3.190596 4.475809 3.309369 9 H 2.206422 1.075707 2.068998 3.879591 2.865517 10 H 3.484558 2.091405 1.073352 4.878836 4.382471 11 H 2.757620 2.092774 1.074689 4.666630 4.228320 12 H 3.884901 4.225323 4.663851 1.074633 2.092639 13 H 4.513834 4.381460 4.880418 1.073360 2.091473 14 H 2.963941 2.867618 3.884346 2.069012 1.075666 15 H 2.181711 3.312591 4.477505 3.189741 2.123330 16 H 2.180099 3.308490 4.077064 2.605404 2.123083 6 7 8 9 10 6 C 0.000000 7 H 2.180055 0.000000 8 H 2.181805 1.743281 0.000000 9 H 2.964596 3.064888 2.519187 0.000000 10 H 4.512948 3.676782 4.090239 2.411058 0.000000 11 H 3.883660 2.414430 3.509631 3.039520 1.824706 12 H 2.757019 4.078305 4.806347 4.584024 5.299659 13 H 3.484434 5.039824 5.345468 4.331858 5.219858 14 H 2.206588 3.878856 3.460559 2.485435 4.336993 15 H 1.085343 2.861582 2.272216 3.466734 5.348210 16 H 1.083164 2.270555 2.864915 3.876597 5.033442 11 12 13 14 15 11 H 0.000000 12 H 4.747811 0.000000 13 H 5.304557 1.824662 0.000000 14 H 4.589565 3.039413 2.411245 0.000000 15 H 4.805951 3.507806 4.089774 2.520442 0.000000 16 H 4.071830 2.413019 3.675987 3.064884 1.743289 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6477832 2.2241021 1.7932351 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 218.6313829431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.683025466 A.U. after 10 cycles Convg = 0.2361D-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=4652396. 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= 1.81D+01 2.20D+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= 4.70D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 9.43D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-10 4.56D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-15 1.13D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013851 -0.000013590 0.000010586 2 6 0.000009699 0.000221984 0.000145005 3 6 -0.000033731 -0.000196759 -0.000119829 4 6 0.000016938 -0.000183705 0.000110435 5 6 -0.000008816 0.000173559 -0.000144491 6 6 -0.000027683 0.000032785 -0.000003693 7 1 0.000005640 -0.000009909 0.000000079 8 1 0.000007512 0.000002446 -0.000004218 9 1 -0.000078406 0.000064433 0.000030755 10 1 0.000000157 -0.000006244 -0.000005432 11 1 0.000088632 -0.000071230 -0.000034576 12 1 0.000057009 -0.000045377 0.000027376 13 1 0.000001023 -0.000017078 0.000008418 14 1 -0.000046897 0.000037527 -0.000025421 15 1 -0.000006204 0.000006325 0.000000118 16 1 0.000001275 0.000004833 0.000004888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221984 RMS 0.000073699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692421 -0.872553 0.788479 2 6 0 0.441438 -0.099791 1.419690 3 6 0 0.286149 0.970053 2.169711 4 6 0 0.288138 0.969711 -2.169292 5 6 0 0.441001 -0.101451 -1.420624 6 6 0 -0.694923 -0.870034 -0.788009 7 1 0 -1.631780 -0.461515 1.137618 8 1 0 -0.647273 -1.900178 1.134728 9 1 0 1.431200 -0.481135 1.241301 10 1 0 1.122445 1.480266 2.608302 11 1 0 -0.684497 1.383274 2.373998 12 1 0 -0.681415 1.386747 -2.370995 13 1 0 1.125336 1.477229 -2.609284 14 1 0 1.429627 -0.486895 -1.244691 15 1 0 -0.656775 -1.896846 -1.137514 16 1 0 -1.632980 -0.452522 -1.132929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510372 0.000000 3 C 2.502118 1.315755 0.000000 4 C 3.619923 3.748082 4.339003 0.000000 5 C 2.599881 2.840314 3.750014 1.315773 0.000000 6 C 1.576492 2.599716 3.618912 2.501802 1.510380 7 H 1.083165 2.123356 2.606348 4.082909 3.312201 8 H 1.085329 2.123179 3.190719 4.475243 3.309015 9 H 2.206359 1.075581 2.068582 3.878620 2.865397 10 H 3.484430 2.091209 1.073347 4.876693 4.381603 11 H 2.757297 2.092347 1.074541 4.664604 4.227329 12 H 3.884178 4.223729 4.661311 1.074540 2.092309 13 H 4.513370 4.380335 4.878550 1.073344 2.091281 14 H 2.964051 2.867976 3.884376 2.068716 1.075593 15 H 2.181719 3.312819 4.477270 3.189760 2.123371 16 H 2.180112 3.308095 4.076052 2.605280 2.123068 6 7 8 9 10 6 C 0.000000 7 H 2.180053 0.000000 8 H 2.181830 1.743277 0.000000 9 H 2.964750 3.064797 2.518946 0.000000 10 H 4.512391 3.676845 4.090321 2.410626 0.000000 11 H 3.882756 2.414379 3.509734 3.038947 1.824650 12 H 2.756645 4.077945 4.805740 4.582664 5.296797 13 H 3.484255 5.039811 5.344777 4.330791 5.217588 14 H 2.206596 3.879208 3.460132 2.485999 4.337008 15 H 1.085334 2.861300 2.272265 3.467368 5.348051 16 H 1.083160 2.270566 2.865239 3.876466 5.032380 11 12 13 14 15 11 H 0.000000 12 H 4.744995 0.000000 13 H 5.302586 1.824642 0.000000 14 H 4.589331 3.039012 2.410910 0.000000 15 H 4.805275 3.507715 4.089792 2.520421 0.000000 16 H 4.070418 2.412715 3.675849 3.064838 1.743292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6461162 2.2253747 1.7938953 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 218.6505972559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.683025667 A.U. after 8 cycles Convg = 0.2484D-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=4652396. 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= 1.81D+01 2.20D+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= 4.70D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-10 4.56D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-15 1.13D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027014 -0.000020414 0.000004885 2 6 0.000005047 0.000021178 -0.000005713 3 6 -0.000021534 -0.000005129 0.000024935 4 6 0.000018823 -0.000013389 -0.000017166 5 6 -0.000003849 -0.000012476 -0.000012985 6 6 -0.000024239 0.000031381 0.000005264 7 1 0.000001248 -0.000007410 0.000003998 8 1 0.000008291 -0.000002286 -0.000002543 9 1 0.000001243 0.000006113 -0.000003351 10 1 -0.000003115 0.000001428 0.000000986 11 1 -0.000003097 -0.000004395 0.000005242 12 1 0.000002510 0.000001291 -0.000000174 13 1 0.000002084 -0.000003747 -0.000002884 14 1 -0.000001526 -0.000003682 -0.000002366 15 1 -0.000008072 0.000003430 -0.000002243 16 1 -0.000000829 0.000008108 0.000004117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031381 RMS 0.000011227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000015 Magnitude of corrector gradient = 0.0000779181 Magnitude of analytic gradient = 0.0000777804 Magnitude of difference = 0.0000015267 Angle between gradients (degrees)= 1.1191 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693313 -0.871702 0.788326 2 6 0 0.441283 -0.100392 1.419997 3 6 0 0.286865 0.969979 2.169458 4 6 0 0.287517 0.969855 -2.169334 5 6 0 0.441148 -0.100927 -1.420290 6 6 0 -0.694118 -0.870887 -0.788171 7 1 0 -1.632222 -0.458427 1.136039 8 1 0 -0.650576 -1.899059 1.135688 9 1 0 1.430640 -0.483213 1.242506 10 1 0 1.123487 1.479255 2.608506 11 1 0 -0.683395 1.384586 2.372799 12 1 0 -0.682386 1.385682 -2.371860 13 1 0 1.124436 1.478262 -2.608834 14 1 0 1.430140 -0.485063 -1.243572 15 1 0 -0.653639 -1.897981 -1.136584 16 1 0 -1.632604 -0.455522 -1.134525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510375 0.000000 3 C 2.502012 1.315763 0.000000 4 C 3.619546 3.748649 4.338793 0.000000 5 C 2.599823 2.840286 3.749258 1.315768 0.000000 6 C 1.576497 2.599769 3.619211 2.501910 1.510378 7 H 1.083167 2.123262 2.605993 4.080549 3.310813 8 H 1.085333 2.123249 3.190432 4.475919 3.310311 9 H 2.206441 1.075585 2.068630 3.880566 2.866307 10 H 3.484367 2.091230 1.073341 4.877099 4.381068 11 H 2.757079 2.092341 1.074547 4.663223 4.225975 12 H 3.883642 4.224834 4.662170 1.074541 2.092324 13 H 4.513008 4.380676 4.877700 1.073346 2.091258 14 H 2.964313 2.867125 3.882396 2.068673 1.075590 15 H 2.181766 3.311538 4.476568 3.190114 2.123311 16 H 2.180098 3.309487 4.078323 2.605647 2.123169 6 7 8 9 10 6 C 0.000000 7 H 2.180079 0.000000 8 H 2.181803 1.743287 0.000000 9 H 2.964546 3.064813 2.519422 0.000000 10 H 4.512679 3.676507 4.090171 2.410722 0.000000 11 H 3.883169 2.413824 3.509108 3.038977 1.824648 12 H 2.756866 4.075325 4.805561 4.584897 5.298488 13 H 3.484316 5.037261 5.345877 4.332893 5.217341 14 H 2.206517 3.878313 3.462606 2.486078 4.334869 15 H 1.085335 2.862649 2.272274 3.464947 5.346925 16 H 1.083165 2.270565 2.863921 3.877435 5.034846 11 12 13 14 15 11 H 0.000000 12 H 4.744658 0.000000 13 H 5.300348 1.824646 0.000000 14 H 4.587020 3.038994 2.410817 0.000000 15 H 4.805403 3.508443 4.089998 2.519904 0.000000 16 H 4.072875 2.413285 3.676191 3.064827 1.743292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6457968 2.2255085 1.7939579 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 218.6512985011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.683025245 A.U. after 8 cycles Convg = 0.6859D-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=4652396. 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= 1.81D+01 2.20D+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= 4.70D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-10 4.56D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-15 1.13D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008307 -0.000003567 0.000001890 2 6 0.000000965 0.000011293 0.000001475 3 6 -0.000014302 -0.000009794 0.000021007 4 6 0.000005397 -0.000011331 -0.000019809 5 6 -0.000000831 -0.000000366 -0.000007156 6 6 -0.000008110 0.000012979 0.000001446 7 1 0.000002667 -0.000003020 0.000000437 8 1 0.000002604 0.000001574 -0.000001772 9 1 0.000000052 0.000002997 -0.000001423 10 1 0.000001564 0.000001584 0.000003279 11 1 0.000003024 -0.000004490 0.000002655 12 1 0.000001306 -0.000001052 -0.000001822 13 1 -0.000000225 -0.000002268 -0.000001991 14 1 -0.000001486 0.000000056 -0.000000525 15 1 -0.000002673 0.000003347 0.000000209 16 1 0.000001742 0.000002060 0.000002100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021007 RMS 0.000006350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000039 Magnitude of corrector gradient = 0.0000441141 Magnitude of analytic gradient = 0.0000439970 Magnitude of difference = 0.0000067223 Angle between gradients (degrees)= 8.7498 Pt 46 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26365 NET REACTION COORDINATE UP TO THIS POINT = 13.33912 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000386 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00111 0.29066 3 -0.00423 0.58122 4 -0.00885 0.87178 5 -0.01441 1.16233 6 -0.02044 1.45287 7 -0.02658 1.74342 8 -0.03256 2.03397 9 -0.03820 2.32451 10 -0.04334 2.61501 11 -0.04789 2.90543 12 -0.05182 3.19571 13 -0.05519 3.48592 14 -0.05808 3.77620 15 -0.06059 4.06661 16 -0.06280 4.35713 17 -0.06473 4.64771 18 -0.06643 4.93832 19 -0.06792 5.22894 20 -0.06923 5.51956 21 -0.07039 5.81017 22 -0.07140 6.10076 23 -0.07231 6.39134 24 -0.07311 6.68191 25 -0.07384 6.97248 26 -0.07450 7.26306 27 -0.07511 7.55365 28 -0.07567 7.84427 29 -0.07619 8.13490 30 -0.07667 8.42553 31 -0.07712 8.71617 32 -0.07753 9.00681 33 -0.07791 9.29745 34 -0.07825 9.58808 35 -0.07857 9.87872 36 -0.07885 10.16935 37 -0.07910 10.45997 38 -0.07933 10.75061 39 -0.07952 11.04125 40 -0.07969 11.33185 41 -0.07984 11.62251 42 -0.07996 11.91311 43 -0.08005 12.20377 44 -0.08013 12.49428 45 -0.08018 12.78484 46 -0.08021 13.07547 47 -0.08022 13.33912 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 49 Total number of Hessian calculations: 49 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693313 -0.871702 0.788326 2 6 0 0.441283 -0.100392 1.419997 3 6 0 0.286865 0.969979 2.169458 4 6 0 0.287517 0.969855 -2.169334 5 6 0 0.441148 -0.100927 -1.420290 6 6 0 -0.694118 -0.870887 -0.788171 7 1 0 -1.632222 -0.458427 1.136039 8 1 0 -0.650576 -1.899059 1.135688 9 1 0 1.430640 -0.483213 1.242506 10 1 0 1.123487 1.479255 2.608506 11 1 0 -0.683395 1.384586 2.372799 12 1 0 -0.682386 1.385682 -2.371860 13 1 0 1.124436 1.478262 -2.608834 14 1 0 1.430140 -0.485063 -1.243572 15 1 0 -0.653639 -1.897981 -1.136584 16 1 0 -1.632604 -0.455522 -1.134525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510375 0.000000 3 C 2.502012 1.315763 0.000000 4 C 3.619546 3.748649 4.338793 0.000000 5 C 2.599823 2.840286 3.749258 1.315768 0.000000 6 C 1.576497 2.599769 3.619211 2.501910 1.510378 7 H 1.083167 2.123262 2.605993 4.080549 3.310813 8 H 1.085333 2.123249 3.190432 4.475919 3.310311 9 H 2.206441 1.075585 2.068630 3.880566 2.866307 10 H 3.484367 2.091230 1.073341 4.877099 4.381068 11 H 2.757079 2.092341 1.074547 4.663223 4.225975 12 H 3.883642 4.224834 4.662170 1.074541 2.092324 13 H 4.513008 4.380676 4.877700 1.073346 2.091258 14 H 2.964313 2.867125 3.882396 2.068673 1.075590 15 H 2.181766 3.311538 4.476568 3.190114 2.123311 16 H 2.180098 3.309487 4.078323 2.605647 2.123169 6 7 8 9 10 6 C 0.000000 7 H 2.180079 0.000000 8 H 2.181803 1.743287 0.000000 9 H 2.964546 3.064813 2.519422 0.000000 10 H 4.512679 3.676507 4.090171 2.410722 0.000000 11 H 3.883169 2.413824 3.509108 3.038977 1.824648 12 H 2.756866 4.075325 4.805561 4.584897 5.298488 13 H 3.484316 5.037261 5.345877 4.332893 5.217341 14 H 2.206517 3.878313 3.462606 2.486078 4.334869 15 H 1.085335 2.862649 2.272274 3.464947 5.346925 16 H 1.083165 2.270565 2.863921 3.877435 5.034846 11 12 13 14 15 11 H 0.000000 12 H 4.744658 0.000000 13 H 5.300348 1.824646 0.000000 14 H 4.587020 3.038994 2.410817 0.000000 15 H 4.805403 3.508443 4.089998 2.519904 0.000000 16 H 4.072875 2.413285 3.676191 3.064827 1.743292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6457968 2.2255085 1.7939579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17053 -11.16994 -11.16891 -11.16853 -11.15425 Alpha occ. eigenvalues -- -11.15423 -1.09484 -1.04820 -0.97380 -0.86742 Alpha occ. eigenvalues -- -0.77443 -0.73383 -0.65968 -0.62211 -0.60855 Alpha occ. eigenvalues -- -0.58571 -0.56073 -0.52203 -0.49427 -0.48274 Alpha occ. eigenvalues -- -0.45682 -0.35932 -0.35716 Alpha virt. eigenvalues -- 0.18073 0.20812 0.27381 0.27746 0.30869 Alpha virt. eigenvalues -- 0.31413 0.33355 0.33518 0.35619 0.38016 Alpha virt. eigenvalues -- 0.41239 0.43377 0.45788 0.46631 0.58419 Alpha virt. eigenvalues -- 0.58884 0.63455 0.84346 0.92993 0.94777 Alpha virt. eigenvalues -- 0.95184 0.97843 1.01086 1.01925 1.08069 Alpha virt. eigenvalues -- 1.08242 1.08945 1.10381 1.12357 1.13138 Alpha virt. eigenvalues -- 1.17510 1.20602 1.27051 1.31013 1.32944 Alpha virt. eigenvalues -- 1.34757 1.35942 1.37636 1.40320 1.41670 Alpha virt. eigenvalues -- 1.42742 1.46248 1.59595 1.69120 1.69361 Alpha virt. eigenvalues -- 1.76543 1.92037 1.96117 2.14989 2.23763 Alpha virt. eigenvalues -- 2.65458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449554 0.272967 -0.080418 0.001347 -0.065306 0.219764 2 C 0.272967 5.264881 0.549212 0.000066 -0.015194 -0.065324 3 C -0.080418 0.549212 5.188375 -0.000242 0.000061 0.001351 4 C 0.001347 0.000066 -0.000242 5.188355 0.549218 -0.080438 5 C -0.065306 -0.015194 0.000061 0.549218 5.264932 0.272981 6 C 0.219764 -0.065324 0.001351 -0.080438 0.272981 5.449509 7 H 0.394185 -0.051259 0.001153 -0.000008 0.002645 -0.038784 8 H 0.386949 -0.050373 0.001039 -0.000034 0.002737 -0.045232 9 H -0.040192 0.399272 -0.040905 -0.000009 0.000228 0.000000 10 H 0.002690 -0.051123 0.395927 0.000005 0.000013 -0.000067 11 H -0.001793 -0.055165 0.400198 -0.000006 0.000024 0.000012 12 H 0.000013 0.000024 -0.000006 0.400201 -0.055166 -0.001794 13 H -0.000067 0.000014 0.000005 0.395921 -0.051121 0.002690 14 H 0.000005 0.000220 -0.000010 -0.040897 0.399266 -0.040184 15 H -0.045229 0.002744 -0.000034 0.001035 -0.050370 0.386933 16 H -0.038793 0.002640 -0.000007 0.001155 -0.051281 0.394195 7 8 9 10 11 12 1 C 0.394185 0.386949 -0.040192 0.002690 -0.001793 0.000013 2 C -0.051259 -0.050373 0.399272 -0.051123 -0.055165 0.000024 3 C 0.001153 0.001039 -0.040905 0.395927 0.400198 -0.000006 4 C -0.000008 -0.000034 -0.000009 0.000005 -0.000006 0.400201 5 C 0.002645 0.002737 0.000228 0.000013 0.000024 -0.055166 6 C -0.038784 -0.045232 0.000000 -0.000067 0.000012 -0.001794 7 H 0.491303 -0.024109 0.002230 0.000067 0.002465 -0.000005 8 H -0.024109 0.508848 -0.000632 -0.000069 0.000068 -0.000001 9 H 0.002230 -0.000632 0.460051 -0.002062 0.002322 0.000001 10 H 0.000067 -0.000069 -0.002062 0.467957 -0.021776 0.000000 11 H 0.002465 0.000068 0.002322 -0.021776 0.470793 0.000000 12 H -0.000005 -0.000001 0.000001 0.000000 0.000000 0.470774 13 H 0.000001 0.000001 -0.000002 0.000000 0.000000 -0.021775 14 H -0.000007 0.000061 0.001097 -0.000002 0.000001 0.002321 15 H 0.001905 -0.003614 0.000060 0.000001 -0.000001 0.000068 16 H -0.004437 0.001911 -0.000007 0.000001 -0.000005 0.002467 13 14 15 16 1 C -0.000067 0.000005 -0.045229 -0.038793 2 C 0.000014 0.000220 0.002744 0.002640 3 C 0.000005 -0.000010 -0.000034 -0.000007 4 C 0.395921 -0.040897 0.001035 0.001155 5 C -0.051121 0.399266 -0.050370 -0.051281 6 C 0.002690 -0.040184 0.386933 0.394195 7 H 0.000001 -0.000007 0.001905 -0.004437 8 H 0.000001 0.000061 -0.003614 0.001911 9 H -0.000002 0.001097 0.000060 -0.000007 10 H 0.000000 -0.000002 0.000001 0.000001 11 H 0.000000 0.000001 -0.000001 -0.000005 12 H -0.021775 0.002321 0.000068 0.002467 13 H 0.467961 -0.002060 -0.000069 0.000068 14 H -0.002060 0.460047 -0.000629 0.002230 15 H -0.000069 -0.000629 0.508839 -0.024108 16 H 0.000068 0.002230 -0.024108 0.491326 Mulliken atomic charges: 1 1 C -0.455674 2 C -0.203602 3 C -0.415698 4 C -0.415667 5 C -0.203667 6 C -0.455613 7 H 0.222654 8 H 0.222449 9 H 0.218549 10 H 0.208439 11 H 0.202864 12 H 0.202879 13 H 0.208436 14 H 0.218541 15 H 0.222468 16 H 0.222642 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010571 2 C 0.014947 3 C -0.004395 4 C -0.004352 5 C 0.014874 6 C -0.010503 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103179 2 C 0.011504 3 C -0.131550 4 C -0.131548 5 C 0.011484 6 C 0.103182 7 H -0.029442 8 H -0.038913 9 H 0.018166 10 H 0.032164 11 H 0.034890 12 H 0.034902 13 H 0.032169 14 H 0.018177 15 H -0.038947 16 H -0.029418 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034825 2 C 0.029670 3 C -0.064496 4 C -0.064477 5 C 0.029661 6 C 0.034817 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.5106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1103 Y= -0.3469 Z= -0.0003 Tot= 0.3640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4537 YY= -38.2873 ZZ= -41.5772 XY= -0.5345 XZ= -0.0030 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3190 YY= 0.4854 ZZ= -2.8044 XY= -0.5345 XZ= -0.0030 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2932 YYY= -2.2468 ZZZ= 0.0015 XYY= 0.2206 XXY= 1.3972 XXZ= 0.0001 XZZ= 0.3986 YZZ= 8.8665 YYZ= -0.0028 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.4628 YYYY= -214.7366 ZZZZ= -701.0197 XXXY= -37.5456 XXXZ= 0.0087 YYYX= -34.9754 YYYZ= -0.0046 ZZZX= -0.0122 ZZZY= 0.0005 XXYY= -58.4187 XXZZ= -123.3577 YYZZ= -132.3576 XXYZ= -0.0003 YYXZ= 0.0166 ZZXY= -8.0547 N-N= 2.186512985011D+02 E-N=-9.755581740187D+02 KE= 2.312655902817D+02 Exact polarizability: 50.493 0.710 61.195 -0.016 0.003 56.818 Approx polarizability: 44.702 -2.611 54.680 -0.014 0.003 41.204 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008307 -0.000003567 0.000001890 2 6 0.000000965 0.000011293 0.000001475 3 6 -0.000014302 -0.000009794 0.000021007 4 6 0.000005397 -0.000011331 -0.000019809 5 6 -0.000000831 -0.000000366 -0.000007156 6 6 -0.000008110 0.000012979 0.000001446 7 1 0.000002667 -0.000003020 0.000000437 8 1 0.000002604 0.000001574 -0.000001772 9 1 0.000000052 0.000002997 -0.000001423 10 1 0.000001564 0.000001584 0.000003279 11 1 0.000003024 -0.000004490 0.000002655 12 1 0.000001306 -0.000001052 -0.000001822 13 1 -0.000000225 -0.000002268 -0.000001991 14 1 -0.000001486 0.000000056 -0.000000525 15 1 -0.000002673 0.000003347 0.000000209 16 1 0.000001742 0.000002060 0.000002100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021007 RMS 0.000006350 This type of calculation cannot be archived. IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 27 minutes 11.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 11:46:06 2009.