Entering Link 1 = C:\G09W\l1.exe PID= 3364. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\Boat\KM_BO_OP2.chk ---------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g ---------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.06978 1.20656 0.17878 H -1.09534 1.28066 1.25015 H -1.27595 2.12433 -0.33941 C 1.07048 1.20622 0.17791 H 1.27671 2.12337 -0.34135 H 1.09678 1.28141 1.24919 C -1.38981 0.00052 -0.41382 H -1.56706 0.00097 -1.47548 C 1.38974 -0.00047 -0.41386 H 1.567 -0.00093 -1.47552 C -1.07024 -1.20624 0.17791 H -1.09704 -1.2815 1.24919 H -1.27668 -2.12335 -0.34136 C 1.06958 -1.20658 0.17875 H 1.27596 -2.12427 -0.33951 H 1.09583 -1.28076 1.25012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069776 1.206558 0.178776 2 1 0 -1.095342 1.280657 1.250152 3 1 0 -1.275952 2.124331 -0.339409 4 6 0 1.070476 1.206222 0.177911 5 1 0 1.276706 2.123375 -0.341353 6 1 0 1.096776 1.281411 1.249190 7 6 0 -1.389814 0.000515 -0.413824 8 1 0 -1.567064 0.000967 -1.475485 9 6 0 1.389736 -0.000468 -0.413857 10 1 0 1.566999 -0.000931 -1.475518 11 6 0 -1.070240 -1.206236 0.177906 12 1 0 -1.097037 -1.281495 1.249190 13 1 0 -1.276676 -2.123349 -0.341357 14 6 0 1.069583 -1.206581 0.178752 15 1 0 1.275963 -2.124271 -0.339513 16 1 0 1.095834 -1.280764 1.250122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.073933 1.808622 0.000000 4 C 2.140252 2.417852 2.572211 0.000000 5 H 2.572366 2.978200 2.552659 1.073934 0.000000 6 H 2.417713 2.192118 2.977247 1.074236 1.808620 7 C 1.381354 2.119975 2.128168 2.803017 3.409122 8 H 2.106496 3.047823 2.425715 3.338110 3.725306 9 C 2.803092 3.253586 3.409722 1.381382 2.128083 10 H 3.338758 4.019926 3.726910 2.106557 2.425547 11 C 2.412795 2.708316 3.376776 3.225309 4.106592 12 H 2.708679 2.562153 3.762355 3.469076 4.444955 13 H 3.376630 3.762052 4.247681 4.106678 4.955242 14 C 3.224919 3.467153 4.106702 2.412803 3.376686 15 H 4.106768 4.443383 4.956097 3.376705 4.247646 16 H 3.467625 3.370776 4.443721 2.708391 3.762136 6 7 8 9 10 6 H 0.000000 7 C 3.254142 0.000000 8 H 4.019880 1.076356 0.000000 9 C 2.120086 2.779551 3.141612 0.000000 10 H 3.047876 3.141646 3.134064 1.076358 0.000000 11 C 3.468717 1.381492 2.106626 2.802774 3.337904 12 H 3.373619 2.120115 3.047866 3.254351 4.020070 13 H 4.444716 2.128110 2.425549 3.409052 3.725247 14 C 2.708631 2.803010 3.338650 1.381445 2.106566 15 H 3.762281 3.409781 3.726912 2.128148 2.425651 16 H 2.562176 3.254050 4.020298 2.119992 3.047800 11 12 13 14 15 11 C 0.000000 12 H 1.074259 0.000000 13 H 1.073939 1.808542 0.000000 14 C 2.139824 2.417787 2.572141 0.000000 15 H 2.571999 2.977478 2.552639 1.073940 0.000000 16 H 2.418074 2.192871 2.978516 1.074257 1.808560 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5349355 3.7586934 2.3801261 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8316784642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.602802472 A.U. after 11 cycles Convg = 0.8827D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D+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= 1.03D+00 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.00D-05. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-12 5.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-14 3.60D-08. Inverted reduced A of dimension 321 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 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03911 -0.94468 -0.87855 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66473 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56349 -0.54065 -0.52287 -0.50445 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29215 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26438 0.28743 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37640 0.38689 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43029 0.48106 0.53554 Alpha virt. eigenvalues -- 0.59315 0.63308 0.84102 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07039 Alpha virt. eigenvalues -- 1.08306 1.09477 1.12986 1.16178 1.18651 Alpha virt. eigenvalues -- 1.25693 1.25782 1.31747 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37354 1.40830 1.41336 Alpha virt. eigenvalues -- 1.43861 1.46676 1.47395 1.61229 1.78590 Alpha virt. eigenvalues -- 1.84865 1.86655 1.97392 2.11063 2.63468 Alpha virt. eigenvalues -- 2.69560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342061 0.395198 0.392464 0.080990 -0.009473 -0.016272 2 H 0.395198 0.477443 -0.023482 -0.016276 0.000227 -0.001575 3 H 0.392464 -0.023482 0.468305 -0.009484 -0.000081 0.000225 4 C 0.080990 -0.016276 -0.009484 5.342110 0.392467 0.395195 5 H -0.009473 0.000227 -0.000081 0.392467 0.468334 -0.023484 6 H -0.016272 -0.001575 0.000225 0.395195 -0.023484 0.477398 7 C 0.439365 -0.054321 -0.044223 -0.032977 0.000417 -0.000076 8 H -0.043485 0.002375 -0.002369 0.000472 -0.000007 -0.000006 9 C -0.032971 -0.000076 0.000416 0.439374 -0.044242 -0.054298 10 H 0.000474 -0.000006 -0.000007 -0.043472 -0.002371 0.002374 11 C -0.105792 0.000911 0.003245 -0.020009 0.000120 0.000332 12 H 0.000907 0.001745 -0.000029 0.000331 -0.000004 -0.000069 13 H 0.003248 -0.000029 -0.000059 0.000120 -0.000001 -0.000004 14 C -0.020006 0.000333 0.000120 -0.105788 0.003246 0.000909 15 H 0.000120 -0.000004 -0.000001 0.003247 -0.000059 -0.000029 16 H 0.000333 -0.000069 -0.000004 0.000910 -0.000029 0.001745 7 8 9 10 11 12 1 C 0.439365 -0.043485 -0.032971 0.000474 -0.105792 0.000907 2 H -0.054321 0.002375 -0.000076 -0.000006 0.000911 0.001745 3 H -0.044223 -0.002369 0.000416 -0.000007 0.003245 -0.000029 4 C -0.032977 0.000472 0.439374 -0.043472 -0.020009 0.000331 5 H 0.000417 -0.000007 -0.044242 -0.002371 0.000120 -0.000004 6 H -0.000076 -0.000006 -0.054298 0.002374 0.000332 -0.000069 7 C 5.282004 0.407761 -0.086037 -0.000293 0.439089 -0.054292 8 H 0.407761 0.469769 -0.000293 0.000041 -0.043473 0.002374 9 C -0.086037 -0.000293 5.282006 0.407761 -0.033015 -0.000075 10 H -0.000293 0.000041 0.407761 0.469755 0.000474 -0.000006 11 C 0.439089 -0.043473 -0.033015 0.000474 5.342075 0.395171 12 H -0.054292 0.002374 -0.000075 -0.000006 0.395171 0.477433 13 H -0.044241 -0.002373 0.000418 -0.000007 0.392458 -0.023491 14 C -0.033003 0.000477 0.439064 -0.043481 0.081400 -0.016279 15 H 0.000417 -0.000007 -0.044230 -0.002371 -0.009504 0.000226 16 H -0.000074 -0.000006 -0.054319 0.002375 -0.016278 -0.001573 13 14 15 16 1 C 0.003248 -0.020006 0.000120 0.000333 2 H -0.000029 0.000333 -0.000004 -0.000069 3 H -0.000059 0.000120 -0.000001 -0.000004 4 C 0.000120 -0.105788 0.003247 0.000910 5 H -0.000001 0.003246 -0.000059 -0.000029 6 H -0.000004 0.000909 -0.000029 0.001745 7 C -0.044241 -0.033003 0.000417 -0.000074 8 H -0.002373 0.000477 -0.000007 -0.000006 9 C 0.000418 0.439064 -0.044230 -0.054319 10 H -0.000007 -0.043481 -0.002371 0.002375 11 C 0.392458 0.081400 -0.009504 -0.016278 12 H -0.023491 -0.016279 0.000226 -0.001573 13 H 0.468381 -0.009496 -0.000080 0.000227 14 C -0.009496 5.342062 0.392457 0.395181 15 H -0.000080 0.392457 0.468352 -0.023486 16 H 0.000227 0.395181 -0.023486 0.477466 Mulliken atomic charges: 1 1 C -0.427159 2 H 0.217607 3 H 0.214962 4 C -0.427211 5 H 0.214938 6 H 0.217637 7 C -0.219515 8 H 0.208749 9 C -0.219483 10 H 0.208758 11 C -0.427205 12 H 0.217632 13 H 0.214928 14 C -0.427197 15 H 0.214953 16 H 0.217603 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005411 4 C 0.005365 7 C -0.010766 9 C -0.010725 11 C 0.005356 14 C 0.005359 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064458 2 H 0.003694 3 H 0.004995 4 C 0.064216 5 H 0.004957 6 H 0.003741 7 C -0.168963 8 H 0.022880 9 C -0.168898 10 H 0.022877 11 C 0.064475 12 H 0.003646 13 H 0.004835 14 C 0.064592 15 H 0.004885 16 H 0.003608 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073148 2 H 0.000000 3 H 0.000000 4 C 0.072914 5 H 0.000000 6 H 0.000000 7 C -0.146083 8 H 0.000000 9 C -0.146021 10 H 0.000000 11 C 0.072957 12 H 0.000000 13 H 0.000000 14 C 0.073086 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0003 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8215 YY= -35.7151 ZZ= -36.1435 XY= 0.0010 XZ= 0.0001 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9282 YY= 3.1783 ZZ= 2.7499 XY= 0.0010 XZ= 0.0001 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0053 ZZZ= 1.4132 XYY= 0.0001 XXY= -0.0044 XXZ= -2.2469 XZZ= 0.0007 YZZ= 0.0004 YYZ= -1.4208 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1858 YYYY= -307.7848 ZZZZ= -89.1372 XXXY= 0.0077 XXXZ= 0.0009 YYYX= -0.0079 YYYZ= -0.0005 ZZZX= 0.0003 ZZZY= 0.0009 XXYY= -116.4706 XXZZ= -75.9977 YYZZ= -68.2297 XXYZ= -0.0023 YYXZ= 0.0003 ZZXY= 0.0066 N-N= 2.288316784642D+02 E-N=-9.960091753063D+02 KE= 2.312138346654D+02 Exact polarizability: 63.748 0.005 74.238 0.001 0.006 50.334 Approx polarizability: 59.557 0.006 74.159 0.001 0.010 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065219 -0.000011692 0.000006480 2 1 0.000001852 0.000006907 0.000004650 3 1 0.000005112 -0.000003518 -0.000003409 4 6 0.000060142 -0.000020555 -0.000010101 5 1 -0.000000424 0.000002824 0.000006523 6 1 -0.000006314 -0.000002890 0.000003569 7 6 0.000000262 0.000046839 -0.000026223 8 1 -0.000004477 -0.000001322 -0.000013136 9 6 0.000024702 0.000075476 -0.000027214 10 1 -0.000002997 0.000005025 -0.000012170 11 6 0.000062265 -0.000041678 0.000036411 12 1 0.000015018 0.000005360 -0.000001831 13 1 0.000003289 -0.000003484 0.000002439 14 6 -0.000064691 -0.000053257 0.000033794 15 1 -0.000009840 0.000001320 -0.000002688 16 1 -0.000018679 -0.000005355 0.000002904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075476 RMS 0.000027001 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 0.2908 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090743 1.203391 0.185429 2 1 0 -1.081070 1.277342 1.256884 3 1 0 -1.276919 2.124960 -0.332860 4 6 0 1.091448 1.203045 0.184551 5 1 0 1.277708 2.124003 -0.334795 6 1 0 1.082475 1.278096 1.255934 7 6 0 -1.389809 0.007073 -0.405529 8 1 0 -1.567089 0.003801 -1.467185 9 6 0 1.389740 0.006091 -0.405570 10 1 0 1.567002 0.001905 -1.467230 11 6 0 -1.049259 -1.209417 0.187854 12 1 0 -1.111338 -1.284813 1.259020 13 1 0 -1.275678 -2.122719 -0.331326 14 6 0 1.048607 -1.209751 0.188687 15 1 0 1.274999 -2.123638 -0.329478 16 1 0 1.110101 -1.284078 1.259957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074048 0.000000 3 H 1.073580 1.812208 0.000000 4 C 2.182192 2.423893 2.593609 0.000000 5 H 2.593785 2.968857 2.554628 1.073581 0.000000 6 H 2.423724 2.163546 2.967859 1.074046 1.812207 7 C 1.367423 2.114833 2.122138 2.816945 3.406176 8 H 2.096915 3.046091 2.422851 3.351751 3.724302 9 C 2.817020 3.238014 3.406752 1.367450 2.122053 10 H 3.352381 4.007471 3.725862 2.096966 2.422684 11 C 2.413166 2.706992 3.382461 3.225308 4.098735 12 H 2.710015 2.562335 3.766703 3.492304 4.457332 13 H 3.371089 3.757752 4.247679 4.114623 4.955243 14 C 3.224916 3.444155 4.098826 2.413180 3.382371 15 H 4.114728 4.431058 4.956096 3.371162 4.247645 16 H 3.490821 3.370774 4.456060 2.709729 3.766477 6 7 8 9 10 6 H 0.000000 7 C 3.238540 0.000000 8 H 4.007417 1.076361 0.000000 9 C 2.114947 2.779548 3.141634 0.000000 10 H 3.046153 3.141650 3.134092 1.076365 0.000000 11 C 3.445693 1.395681 2.116413 2.788965 3.324369 12 H 3.373622 2.125379 3.049661 3.269967 4.032566 13 H 4.432361 2.134138 2.428412 3.412008 3.726276 14 C 2.707313 2.789197 3.325129 1.395631 2.116342 15 H 3.757976 3.412757 3.727981 2.134175 2.428514 16 H 2.562326 3.269627 4.032776 2.125257 3.049600 11 12 13 14 15 11 C 0.000000 12 H 1.075609 0.000000 13 H 1.074679 1.805075 0.000000 14 C 2.097866 2.411764 2.550730 0.000000 15 H 2.550609 2.986897 2.550678 1.074680 0.000000 16 H 2.412014 2.221439 2.987883 1.075605 1.805092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348598 3.7581032 2.3798551 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8286827945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.603920803 A.U. after 11 cycles Convg = 0.4497D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D+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= 1.01D+00 2.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-05 2.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.67D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-12 4.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.33D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 62.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011985327 -0.001152489 -0.000237052 2 1 0.000640274 -0.000178984 -0.000490465 3 1 -0.000112579 -0.000071969 -0.000040568 4 6 0.011981191 -0.001166523 -0.000260611 5 1 0.000118647 -0.000065312 -0.000030416 6 1 -0.000646635 -0.000189237 -0.000491910 7 6 0.000098317 0.003592339 -0.000591526 8 1 -0.000108043 0.000136285 -0.000000079 9 6 -0.000071215 0.003621013 -0.000597444 10 1 0.000099272 0.000142768 0.000000321 11 6 0.012746399 -0.002320778 0.001593437 12 1 -0.000667194 -0.000136004 -0.000342562 13 1 0.000053952 0.000128101 0.000124075 14 6 -0.012749832 -0.002325674 0.001582064 15 1 -0.000059087 0.000133377 0.000119341 16 1 0.000661858 -0.000146913 -0.000336606 ------------------------------------------------------------------- Cartesian Forces: Max 0.012749832 RMS 0.003708986 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 0.29071 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110999 1.201001 0.184253 2 1 0 -1.067870 1.274239 1.254258 3 1 0 -1.279693 2.125444 -0.334164 4 6 0 1.111695 1.200639 0.183373 5 1 0 1.280558 2.124554 -0.335935 6 1 0 1.069163 1.274845 1.253334 7 6 0 -1.389480 0.013229 -0.406151 8 1 0 -1.569057 0.006395 -1.467326 9 6 0 1.389447 0.012274 -0.406203 10 1 0 1.568893 0.004563 -1.467395 11 6 0 -1.027355 -1.212984 0.189823 12 1 0 -1.124805 -1.287998 1.259296 13 1 0 -1.274437 -2.121909 -0.329270 14 6 0 1.026695 -1.213314 0.190616 15 1 0 1.273695 -2.122788 -0.327547 16 1 0 1.123519 -1.287403 1.260212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073375 0.000000 3 H 1.073224 1.814525 0.000000 4 C 2.222693 2.429550 2.615692 0.000000 5 H 2.615930 2.960889 2.560252 1.073226 0.000000 6 H 2.429299 2.137034 2.959864 1.073374 1.814516 7 C 1.355334 2.109630 2.116291 2.830787 3.404662 8 H 2.089166 3.043951 2.420363 3.367114 3.726519 9 C 2.830890 3.223057 3.405141 1.355345 2.116252 10 H 3.367673 3.996498 3.727840 2.089178 2.420269 11 C 2.415440 2.705724 3.388708 3.225082 4.091704 12 H 2.711277 2.562875 3.770238 3.514663 4.469457 13 H 3.366325 3.752873 4.247359 4.122591 4.955854 14 C 3.224700 3.421471 4.091714 2.415461 3.388667 15 H 4.122654 4.418691 4.956542 3.366371 4.247356 16 H 3.513247 3.371088 4.468219 2.711102 3.770118 6 7 8 9 10 6 H 0.000000 7 C 3.223428 0.000000 8 H 3.996393 1.076284 0.000000 9 C 2.109676 2.778927 3.143049 0.000000 10 H 3.043964 3.142973 3.137950 1.076285 0.000000 11 C 3.422826 1.410645 2.127550 2.774425 3.311993 12 H 3.373677 2.130013 3.050783 3.284213 4.044943 13 H 4.419846 2.139617 2.431388 3.414225 3.728503 14 C 2.705940 2.774605 3.312761 1.410620 2.127488 15 H 3.752990 3.414857 3.730115 2.139644 2.431464 16 H 2.562833 3.283834 4.045162 2.129980 3.050799 11 12 13 14 15 11 C 0.000000 12 H 1.076520 0.000000 13 H 1.075477 1.800371 0.000000 14 C 2.054050 2.403457 2.528049 0.000000 15 H 2.527894 2.994620 2.548133 1.075474 0.000000 16 H 2.403649 2.248324 2.995504 1.076522 1.800389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5317173 3.7584672 2.3792594 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8114919753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.607046345 A.U. after 10 cycles Convg = 0.9427D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D+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= 9.71D-01 2.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-09 7.82D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-14 2.74D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021502618 -0.001793367 -0.000606436 2 1 0.001072505 -0.000299139 -0.000573983 3 1 -0.000400344 -0.000016268 -0.000063033 4 6 0.021500720 -0.001805089 -0.000604993 5 1 0.000403224 -0.000014847 -0.000059597 6 1 -0.001077156 -0.000302384 -0.000574607 7 6 0.000435121 0.005733331 -0.000995366 8 1 -0.000228752 0.000222397 0.000005823 9 6 -0.000424339 0.005738973 -0.001006474 10 1 0.000227486 0.000224049 0.000004523 11 6 0.023713588 -0.003757852 0.002406894 12 1 -0.001111645 -0.000266956 -0.000352672 13 1 0.000227343 0.000177282 0.000200027 14 6 -0.023718432 -0.003748273 0.002375924 15 1 -0.000226059 0.000177912 0.000196809 16 1 0.001109359 -0.000269769 -0.000352839 ------------------------------------------------------------------- Cartesian Forces: Max 0.023718432 RMS 0.006725773 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 0.58131 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131030 1.199283 0.183438 2 1 0 -1.056283 1.271344 1.251210 3 1 0 -1.285343 2.125998 -0.334916 4 6 0 1.131725 1.198911 0.182555 5 1 0 1.286236 2.125115 -0.336656 6 1 0 1.057530 1.271926 1.250298 7 6 0 -1.388933 0.018515 -0.407033 8 1 0 -1.571920 0.008507 -1.467466 9 6 0 1.388909 0.017564 -0.407095 10 1 0 1.571744 0.006691 -1.467548 11 6 0 -1.004842 -1.216365 0.191777 12 1 0 -1.136719 -1.291111 1.258583 13 1 0 -1.271276 -2.120803 -0.327425 14 6 0 1.004178 -1.216687 0.192542 15 1 0 1.270552 -2.121675 -0.325727 16 1 0 1.135404 -1.290536 1.259493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072808 0.000000 3 H 1.072988 1.816232 0.000000 4 C 2.262755 2.436113 2.639978 0.000000 5 H 2.640235 2.955950 2.571580 1.072990 0.000000 6 H 2.435829 2.113813 2.954894 1.072805 1.816222 7 C 1.345134 2.104758 2.111260 2.845113 3.405767 8 H 2.082743 3.041684 2.418381 3.383686 3.732000 9 C 2.845221 3.209502 3.406219 1.345144 2.111226 10 H 3.384231 3.987169 3.733265 2.082750 2.418296 11 C 2.418957 2.704393 3.395214 3.224680 4.085801 12 H 2.712570 2.563728 3.773323 3.536083 4.481752 13 H 3.362087 3.747663 4.246832 4.129770 4.956690 14 C 3.224300 3.399496 4.085788 2.418984 3.395180 15 H 4.129844 4.406072 4.957359 3.362130 4.246833 16 H 3.534659 3.371467 4.480498 2.712407 3.773210 6 7 8 9 10 6 H 0.000000 7 C 3.209824 0.000000 8 H 3.987039 1.076152 0.000000 9 C 2.104802 2.777842 3.144992 0.000000 10 H 3.041698 3.144907 3.143664 1.076153 0.000000 11 C 3.400799 1.425142 2.138920 2.758853 3.299700 12 H 3.374012 2.133778 3.051188 3.296348 4.056088 13 H 4.407171 2.144030 2.433936 3.414022 3.729460 14 C 2.704605 2.759021 3.300456 1.425117 2.138851 15 H 3.747767 3.414657 3.731071 2.144055 2.434011 16 H 2.563661 3.295937 4.056282 2.133754 3.051220 11 12 13 14 15 11 C 0.000000 12 H 1.077522 0.000000 13 H 1.076367 1.794969 0.000000 14 C 2.009020 2.392785 2.503094 0.000000 15 H 2.502961 2.999137 2.541828 1.076365 0.000000 16 H 2.392942 2.272123 2.999960 1.077524 1.794988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5273881 3.7588706 2.3783527 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7927553201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.611673429 A.U. after 11 cycles Convg = 0.3617D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.50D+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= 9.18D-01 2.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.40D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-12 4.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 3.01D-08. Inverted reduced A of dimension 318 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 -0.027712404 -0.001564374 -0.000474383 2 1 0.001182629 -0.000335542 -0.000637909 3 1 -0.000890583 0.000032527 -0.000032345 4 6 0.027712068 -0.001579389 -0.000478773 5 1 0.000893867 0.000033231 -0.000029398 6 1 -0.001187688 -0.000338233 -0.000637422 7 6 0.000951201 0.006291908 -0.001568365 8 1 -0.000400085 0.000216643 -0.000004575 9 6 -0.000942073 0.006297032 -0.001581664 10 1 0.000398646 0.000218388 -0.000006014 11 6 0.031734504 -0.004510369 0.002936616 12 1 -0.001201254 -0.000340872 -0.000419583 13 1 0.000545384 0.000208985 0.000227726 14 6 -0.031739398 -0.004497366 0.002900343 15 1 -0.000543105 0.000210164 0.000225404 16 1 0.001198290 -0.000342733 -0.000419660 ------------------------------------------------------------------- Cartesian Forces: Max 0.031739398 RMS 0.008790984 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 0.87192 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150832 1.198240 0.182996 2 1 0 -1.046880 1.268905 1.247939 3 1 0 -1.294605 2.126652 -0.335065 4 6 0 1.151527 1.197857 0.182109 5 1 0 1.295525 2.125772 -0.336783 6 1 0 1.048087 1.269468 1.247036 7 6 0 -1.388099 0.022791 -0.408156 8 1 0 -1.575691 0.009897 -1.467610 9 6 0 1.388081 0.021843 -0.408228 10 1 0 1.575503 0.008095 -1.467703 11 6 0 -0.981796 -1.219425 0.193658 12 1 0 -1.146149 -1.294051 1.256991 13 1 0 -1.265607 -2.119537 -0.325802 14 6 0 0.981129 -1.219737 0.194399 15 1 0 1.264903 -2.120400 -0.324121 16 1 0 1.144807 -1.293485 1.257898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072336 0.000000 3 H 1.072849 1.817416 0.000000 4 C 2.302359 2.444184 2.667150 0.000000 5 H 2.667423 2.955068 2.590130 1.072851 0.000000 6 H 2.443870 2.094967 2.953982 1.072333 1.817406 7 C 1.336951 2.100449 2.107206 2.859877 3.410200 8 H 2.077779 3.039564 2.417089 3.401550 3.741601 9 C 2.859989 3.197982 3.410627 1.336961 2.107175 10 H 3.402081 3.980107 3.742816 2.077780 2.417008 11 C 2.423591 2.703245 3.402004 3.224043 4.081409 12 H 2.713854 2.564894 3.775962 3.555881 4.494115 13 H 3.358525 3.742465 4.246298 4.135893 4.958040 14 C 3.223663 3.378773 4.081374 2.423623 3.401974 15 H 4.135978 4.393530 4.958694 3.358564 4.246301 16 H 3.554444 3.371859 4.492839 2.713698 3.775850 6 7 8 9 10 6 H 0.000000 7 C 3.198260 0.000000 8 H 3.979954 1.076011 0.000000 9 C 2.100491 2.776180 3.147440 0.000000 10 H 3.039579 3.147347 3.151195 1.076013 0.000000 11 C 3.380032 1.438876 2.150292 2.742140 3.287355 12 H 3.374374 2.136662 3.050940 3.305579 4.065332 13 H 4.394582 2.147406 2.436055 3.410917 3.728627 14 C 2.703455 2.742296 3.288099 1.438850 2.150217 15 H 3.742559 3.411561 3.730242 2.147429 2.436132 16 H 2.564801 3.305138 4.065502 2.136644 3.050985 11 12 13 14 15 11 C 0.000000 12 H 1.078544 0.000000 13 H 1.077306 1.789114 0.000000 14 C 1.962925 2.379061 2.475493 0.000000 15 H 2.475381 2.999323 2.530511 1.077304 0.000000 16 H 2.379188 2.290956 3.000093 1.078546 1.789132 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5221235 3.7593087 2.3772289 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7751966562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.617239939 A.U. after 11 cycles Convg = 0.3457D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D+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= 8.67D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-07 1.27D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 9.67D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-12 4.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 3.10D-08. Inverted reduced A of dimension 318 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 -0.030991947 -0.000910157 -0.000100303 2 1 0.001037674 -0.000297376 -0.000653309 3 1 -0.001520473 0.000074439 0.000035410 4 6 0.030992772 -0.000926683 -0.000107620 5 1 0.001523941 0.000074727 0.000037776 6 1 -0.001042636 -0.000299900 -0.000653109 7 6 0.001580312 0.005630909 -0.002041392 8 1 -0.000560258 0.000131715 -0.000006456 9 6 -0.001572931 0.005635629 -0.002056535 10 1 0.000558916 0.000133503 -0.000008030 11 6 0.036538004 -0.004496278 0.003080454 12 1 -0.001000383 -0.000364304 -0.000498531 13 1 0.000963912 0.000229307 0.000214893 14 6 -0.036543154 -0.004480674 0.003042240 15 1 -0.000961121 0.000230562 0.000212991 16 1 0.000997372 -0.000365419 -0.000498478 ------------------------------------------------------------------- Cartesian Forces: Max 0.036543154 RMS 0.009939794 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 1.16251 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170433 1.197763 0.182885 2 1 0 -1.039917 1.267103 1.244618 3 1 0 -1.308033 2.127377 -0.334580 4 6 0 1.171128 1.197369 0.181993 5 1 0 1.308979 2.126497 -0.336282 6 1 0 1.041089 1.267649 1.243719 7 6 0 -1.386929 0.026055 -0.409442 8 1 0 -1.580239 0.010379 -1.467697 9 6 0 1.386914 0.025110 -0.409523 10 1 0 1.580042 0.008590 -1.467802 11 6 0 -0.958449 -1.222048 0.195403 12 1 0 -1.152662 -1.296786 1.254677 13 1 0 -1.257172 -2.118175 -0.324482 14 6 0 0.957778 -1.222349 0.196120 15 1 0 1.256490 -2.119030 -0.322814 16 1 0 1.151297 -1.296225 1.255583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071970 0.000000 3 H 1.072794 1.818193 0.000000 4 C 2.341561 2.454130 2.697777 0.000000 5 H 2.698067 2.958904 2.617013 1.072796 0.000000 6 H 2.453789 2.081006 2.957792 1.071966 1.818183 7 C 1.330647 2.096791 2.104134 2.874966 3.418351 8 H 2.074185 3.037756 2.416553 3.420592 3.755747 9 C 2.875080 3.188768 3.418754 1.330656 2.104106 10 H 3.421112 3.975584 3.756917 2.074182 2.416473 11 C 2.429110 2.702473 3.409066 3.223175 4.078807 12 H 2.715111 2.566387 3.778197 3.573718 4.506628 13 H 3.355650 3.737564 4.245868 4.140772 4.960091 14 C 3.222793 3.359689 4.078751 2.429147 3.409041 15 H 4.140869 4.381350 4.960735 3.355685 4.245873 16 H 3.572266 3.372268 4.505327 2.714958 3.778084 6 7 8 9 10 6 H 0.000000 7 C 3.189007 0.000000 8 H 3.975408 1.075881 0.000000 9 C 2.096833 2.773844 3.150230 0.000000 10 H 3.037770 3.150135 3.160282 1.075883 0.000000 11 C 3.360909 1.451617 2.161342 2.724347 3.274852 12 H 3.374758 2.138710 3.050054 3.311559 4.072293 13 H 4.382358 2.149832 2.437633 3.404717 3.725600 14 C 2.702683 2.724494 3.275582 1.451591 2.161264 15 H 3.737649 3.405372 3.727221 2.149853 2.437714 16 H 2.566269 3.311091 4.072439 2.138696 3.050113 11 12 13 14 15 11 C 0.000000 12 H 1.079522 0.000000 13 H 1.078221 1.783072 0.000000 14 C 1.916227 2.362211 2.445308 0.000000 15 H 2.445216 2.994758 2.513662 1.078220 0.000000 16 H 2.362311 2.303959 2.995485 1.079523 1.783090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5164947 3.7595168 2.3759258 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7642323436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623270787 A.U. after 11 cycles Convg = 0.2987D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D+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= 8.23D-01 1.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-07 1.36D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.59D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-14 2.93D-08. Inverted reduced A of dimension 317 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 -0.032129937 -0.000241714 0.000309262 2 1 0.000744789 -0.000204665 -0.000627717 3 1 -0.002191292 0.000094891 0.000117818 4 6 0.032131656 -0.000258907 0.000300195 5 1 0.002194753 0.000094769 0.000119687 6 1 -0.000749377 -0.000207151 -0.000627863 7 6 0.002243122 0.004371083 -0.002291909 8 1 -0.000680033 -0.000001708 0.000005167 9 6 -0.002237607 0.004375692 -0.002308297 10 1 0.000678941 0.000000055 0.000003539 11 6 0.038440976 -0.003900746 0.002902660 12 1 -0.000632618 -0.000353953 -0.000556183 13 1 0.001382263 0.000234439 0.000173222 14 6 -0.038446165 -0.003883509 0.002864884 15 1 -0.001379435 0.000235718 0.000171662 16 1 0.000629967 -0.000354294 -0.000556129 ------------------------------------------------------------------- Cartesian Forces: Max 0.038446165 RMS 0.010353074 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 1.45310 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189917 1.197687 0.183044 2 1 0 -1.035474 1.266088 1.241361 3 1 0 -1.325980 2.128060 -0.333487 4 6 0 1.190614 1.197282 0.182145 5 1 0 1.326951 2.127178 -0.335178 6 1 0 1.036615 1.266617 1.240463 7 6 0 -1.385390 0.028396 -0.410801 8 1 0 -1.585412 0.009836 -1.467653 9 6 0 1.385379 0.027454 -0.410893 10 1 0 1.585208 0.008059 -1.467769 11 6 0 -0.935105 -1.224148 0.196959 12 1 0 -1.156152 -1.299305 1.251833 13 1 0 -1.246106 -2.116758 -0.323519 14 6 0 0.934431 -1.224439 0.197654 15 1 0 1.245444 -2.117605 -0.321861 16 1 0 1.154769 -1.298743 1.252737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071713 0.000000 3 H 1.072806 1.818664 0.000000 4 C 2.380532 2.466200 2.732302 0.000000 5 H 2.732605 2.967828 2.652932 1.072808 0.000000 6 H 2.465833 2.072089 2.966692 1.071709 1.818654 7 C 1.325934 2.093792 2.101927 2.890274 3.430364 8 H 2.071764 3.036340 2.416715 3.440667 3.774586 9 C 2.890390 3.181931 3.430744 1.325944 2.101901 10 H 3.441180 3.973663 3.775714 2.071756 2.416635 11 C 2.435242 2.702245 3.416351 3.222146 4.078167 12 H 2.716325 2.568252 3.780068 3.589498 4.519423 13 H 3.353402 3.733211 4.245581 4.144414 4.963038 14 C 3.221764 3.342541 4.078091 2.435283 3.416331 15 H 4.144523 4.369855 4.963671 3.353432 4.245586 16 H 3.588030 3.372781 4.518097 2.716172 3.779954 6 7 8 9 10 6 H 0.000000 7 C 3.182133 0.000000 8 H 3.973464 1.075774 0.000000 9 C 2.093833 2.770769 3.153197 0.000000 10 H 3.036354 3.153102 3.170621 1.075777 0.000000 11 C 3.343724 1.463214 2.171762 2.705667 3.262151 12 H 3.375250 2.140021 3.048560 3.314261 4.076824 13 H 4.370822 2.151442 2.438560 3.395584 3.720282 14 C 2.702453 2.705806 3.262866 1.463188 2.171681 15 H 3.733286 3.396251 3.721907 2.151461 2.438646 16 H 2.568109 3.313769 4.076947 2.140010 3.048633 11 12 13 14 15 11 C 0.000000 12 H 1.080402 0.000000 13 H 1.079060 1.777091 0.000000 14 C 1.869536 2.342528 2.413006 0.000000 15 H 2.412931 2.985597 2.491551 1.079060 0.000000 16 H 2.342606 2.310921 2.986291 1.080403 1.777109 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5111679 3.7589994 2.3744020 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7646788011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.629409754 A.U. after 11 cycles Convg = 0.2413D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 8.31D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.71D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 57.21 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 -0.031877820 0.000210013 0.000636325 2 1 0.000399329 -0.000081567 -0.000576131 3 1 -0.002815596 0.000081063 0.000195519 4 6 0.031880102 0.000192626 0.000626409 5 1 0.002818916 0.000080544 0.000197003 6 1 -0.000403390 -0.000084071 -0.000576612 7 6 0.002847665 0.003001420 -0.002304845 8 1 -0.000749836 -0.000150658 0.000029877 9 6 -0.002843931 0.003006102 -0.002322148 10 1 0.000749079 -0.000148978 0.000028260 11 6 0.037917750 -0.002970199 0.002510658 12 1 -0.000227175 -0.000323635 -0.000576740 13 1 0.001703245 0.000230720 0.000117561 14 6 -0.037922749 -0.002952129 0.002475265 15 1 -0.001700662 0.000231948 0.000116350 16 1 0.000225075 -0.000323199 -0.000576751 ------------------------------------------------------------------- Cartesian Forces: Max 0.037922749 RMS 0.010215652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0018383074 Current lowest Hessian eigenvalue = 0.0005943312 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 1.74370 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209454 1.197838 0.183408 2 1 0 -1.033512 1.265973 1.238225 3 1 0 -1.348674 2.128520 -0.331852 4 6 0 1.210153 1.197423 0.182503 5 1 0 1.349668 2.127633 -0.333533 6 1 0 1.034624 1.266484 1.237325 7 6 0 -1.383478 0.029945 -0.412154 8 1 0 -1.591071 0.008222 -1.467401 9 6 0 1.383468 0.029006 -0.412257 10 1 0 1.590862 0.006457 -1.467529 11 6 0 -0.912121 -1.225675 0.198291 12 1 0 -1.156842 -1.301601 1.248647 13 1 0 -1.232898 -2.115273 -0.322934 14 6 0 0.911444 -1.225955 0.198965 15 1 0 1.232255 -2.116112 -0.321283 16 1 0 1.155444 -1.301032 1.249551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071559 0.000000 3 H 1.072868 1.818917 0.000000 4 C 2.419607 2.480580 2.771119 0.000000 5 H 2.771435 2.982017 2.698343 1.072869 0.000000 6 H 2.480190 2.068136 2.980861 1.071554 1.818907 7 C 1.322479 2.091409 2.100400 2.905777 3.446239 8 H 2.070262 3.035329 2.417414 3.461681 3.798092 9 C 2.905896 3.177416 3.446596 1.322488 2.100375 10 H 3.462189 3.974270 3.799182 2.070252 2.417335 11 C 2.441730 2.702686 3.423778 3.221133 4.079608 12 H 2.717481 2.570556 3.781602 3.603394 4.532718 13 H 3.351662 3.729585 4.245382 4.147037 4.967093 14 C 3.220749 3.327555 4.079511 2.441773 3.423762 15 H 4.147158 4.359388 4.967717 3.351687 4.245387 16 H 3.601910 3.373599 4.531365 2.717326 3.781484 6 7 8 9 10 6 H 0.000000 7 C 3.177582 0.000000 8 H 3.974046 1.075692 0.000000 9 C 2.091450 2.766946 3.156207 0.000000 10 H 3.035342 3.156116 3.181933 1.075695 0.000000 11 C 3.328704 1.473568 2.181285 2.686396 3.249312 12 H 3.376050 2.140710 3.046492 3.313954 4.079033 13 H 4.360315 2.152346 2.438714 3.383975 3.712878 14 C 2.702891 2.686525 3.250008 1.473542 2.181204 15 H 3.729648 3.384653 3.714505 2.152364 2.438807 16 H 2.570386 3.313440 4.079132 2.140700 3.046578 11 12 13 14 15 11 C 0.000000 12 H 1.081158 0.000000 13 H 1.079795 1.771360 0.000000 14 C 1.823566 2.320639 2.379385 0.000000 15 H 2.379324 2.972523 2.465153 1.079795 0.000000 16 H 2.320701 2.312286 2.973193 1.081158 1.771377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5067848 3.7569730 2.3724933 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7778029677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.635395193 A.U. after 11 cycles Convg = 0.1997D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.63D+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= 7.61D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.29D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.46D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-12 4.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.42D-08. Inverted reduced A of dimension 317 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 -0.030788062 0.000386970 0.000846116 2 1 0.000062535 0.000050427 -0.000513151 3 1 -0.003332396 0.000027523 0.000256392 4 6 0.030790608 0.000369659 0.000835922 5 1 0.003335489 0.000026637 0.000257613 6 1 -0.000066019 0.000047886 -0.000513916 7 6 0.003301228 0.001791209 -0.002129516 8 1 -0.000771831 -0.000288434 0.000062835 9 6 -0.003299049 0.001796020 -0.002147510 10 1 0.000771424 -0.000286898 0.000061272 11 6 0.035406354 -0.001916779 0.002008714 12 1 0.000119401 -0.000280807 -0.000560650 13 1 0.001862746 0.000226832 0.000060071 14 6 -0.035410967 -0.001898547 0.001977257 15 1 -0.001860532 0.000227934 0.000059271 16 1 -0.000120929 -0.000279632 -0.000560720 ------------------------------------------------------------------- Cartesian Forces: Max 0.035410967 RMS 0.009671613 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 2.03430 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229304 1.198057 0.183927 2 1 0 -1.033970 1.266843 1.235222 3 1 0 -1.376328 2.128514 -0.329763 4 6 0 1.230004 1.197631 0.183016 5 1 0 1.377345 2.127620 -0.331435 6 1 0 1.035057 1.267335 1.234317 7 6 0 -1.381219 0.030843 -0.413443 8 1 0 -1.597103 0.005547 -1.466885 9 6 0 1.381211 0.029908 -0.413558 10 1 0 1.596893 0.003793 -1.467024 11 6 0 -0.889917 -1.226606 0.199378 12 1 0 -1.155211 -1.303650 1.245286 13 1 0 -1.218298 -2.113662 -0.322728 14 6 0 0.889238 -1.226874 0.200034 15 1 0 1.217671 -2.114493 -0.321082 16 1 0 1.153803 -1.303068 1.246188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071498 0.000000 3 H 1.072961 1.819029 0.000000 4 C 2.459309 2.497501 2.814686 0.000000 5 H 2.815015 3.001632 2.753674 1.072963 0.000000 6 H 2.497089 2.069028 3.000460 1.071493 1.819019 7 C 1.319969 2.089587 2.099345 2.921583 3.465960 8 H 2.069429 3.034694 2.418425 3.483644 3.826197 9 C 2.921704 3.175151 3.466294 1.319977 2.099322 10 H 3.484150 3.977294 3.827250 2.069417 2.418347 11 C 2.448349 2.703888 3.431242 3.220444 4.083268 12 H 2.718550 2.573371 3.782781 3.615810 4.546813 13 H 3.350269 3.726794 4.245124 4.149051 4.972515 14 C 3.220058 3.314961 4.083149 2.448394 3.431230 15 H 4.149182 4.350334 4.973130 3.350288 4.245129 16 H 3.614308 3.375043 4.545431 2.718389 3.782656 6 7 8 9 10 6 H 0.000000 7 C 3.175282 0.000000 8 H 3.977043 1.075633 0.000000 9 C 2.089626 2.762430 3.159184 0.000000 10 H 3.034706 3.159101 3.193997 1.075636 0.000000 11 C 3.316077 1.482602 2.189691 2.666935 3.236512 12 H 3.377478 2.140873 3.043869 3.311129 4.079230 13 H 4.351222 2.152597 2.437957 3.370547 3.703827 14 C 2.704086 2.667055 3.237186 1.482576 2.189612 15 H 3.726845 3.371236 3.705454 2.152615 2.438059 16 H 2.573171 3.310594 4.079304 2.140863 3.043968 11 12 13 14 15 11 C 0.000000 12 H 1.081776 0.000000 13 H 1.080415 1.766003 0.000000 14 C 1.779156 2.297438 2.345502 0.000000 15 H 2.345453 2.956610 2.435970 1.080415 0.000000 16 H 2.297488 2.309014 2.957266 1.081776 1.766020 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5039022 3.7523025 2.3698786 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7990153043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.641030168 A.U. after 11 cycles Convg = 0.1919D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D+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= 7.40D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-07 1.33D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-09 7.85D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-14 2.56D-08. Inverted reduced A of dimension 316 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 -0.029211311 0.000330500 0.000948583 2 1 -0.000236102 0.000174865 -0.000448080 3 1 -0.003704367 -0.000063414 0.000295556 4 6 0.029213891 0.000313456 0.000938416 5 1 0.003707171 -0.000064618 0.000296626 6 1 0.000233181 0.000172296 -0.000449071 7 6 0.003518483 0.000850462 -0.001838898 8 1 -0.000753195 -0.000396768 0.000096854 9 6 -0.003517578 0.000855314 -0.001857359 10 1 0.000753107 -0.000395436 0.000095373 11 6 0.031281192 -0.000897629 0.001480261 12 1 0.000352332 -0.000228150 -0.000514608 13 1 0.001836898 0.000227161 0.000008693 14 6 -0.031285273 -0.000879809 0.001453935 15 1 -0.001835052 0.000228076 0.000008396 16 1 -0.000353377 -0.000226305 -0.000514676 ------------------------------------------------------------------- Cartesian Forces: Max 0.031285273 RMS 0.008829828 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 2.32488 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249818 1.198209 0.184571 2 1 0 -1.036874 1.268769 1.232342 3 1 0 -1.409208 2.127754 -0.327315 4 6 0 1.250520 1.197770 0.183652 5 1 0 1.410249 2.126848 -0.328978 6 1 0 1.037938 1.269239 1.231429 7 6 0 -1.378692 0.031224 -0.414636 8 1 0 -1.603430 0.001864 -1.466074 9 6 0 1.378683 0.030292 -0.414764 10 1 0 1.603220 0.000121 -1.466226 11 6 0 -0.869025 -1.226937 0.200214 12 1 0 -1.151919 -1.305392 1.241892 13 1 0 -1.203242 -2.111838 -0.322888 14 6 0 0.868343 -1.227192 0.200852 15 1 0 1.202630 -2.112663 -0.321242 16 1 0 1.150502 -1.304791 1.242794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071517 0.000000 3 H 1.073072 1.819070 0.000000 4 C 2.500338 2.517332 2.863583 0.000000 5 H 2.863923 3.026950 2.819457 1.073074 0.000000 6 H 2.516900 2.074812 3.025765 1.071512 1.819060 7 C 1.318147 2.088275 2.098569 2.937947 3.489579 8 H 2.069036 3.034384 2.419484 3.506682 3.858860 9 C 2.938069 3.175169 3.489890 1.318155 2.098548 10 H 3.507189 3.982692 3.859879 2.069023 2.419409 11 C 2.454910 2.705921 3.438609 3.220551 4.089377 12 H 2.719473 2.576749 3.783530 3.627314 4.562084 13 H 3.349044 3.724906 4.244594 4.151029 4.979642 14 C 3.220162 3.305093 4.089237 2.454954 3.438600 15 H 4.151171 4.343165 4.980247 3.349057 4.244599 16 H 3.625794 3.377563 4.560671 2.719301 3.783395 6 7 8 9 10 6 H 0.000000 7 C 3.175266 0.000000 8 H 3.982411 1.075589 0.000000 9 C 2.088313 2.757375 3.162129 0.000000 10 H 3.034395 3.162057 3.206651 1.075592 0.000000 11 C 3.306177 1.490225 2.196775 2.647832 3.224080 12 H 3.379987 2.140573 3.040702 3.306435 4.077875 13 H 4.344016 2.152189 2.436137 3.356114 3.693755 14 C 2.706108 2.647942 3.224730 1.490200 2.196701 15 H 3.724939 3.356813 3.695381 2.152207 2.436251 16 H 2.576515 3.305878 4.077923 2.140563 3.040812 11 12 13 14 15 11 C 0.000000 12 H 1.082256 0.000000 13 H 1.080920 1.761115 0.000000 14 C 1.737368 2.274057 2.312654 0.000000 15 H 2.312613 2.939213 2.405873 1.080921 0.000000 16 H 2.274098 2.302421 2.939863 1.082255 1.761131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5029778 3.7434280 2.3660493 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8158821626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646167766 A.U. after 11 cycles Convg = 0.1995D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+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= 7.22D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.42D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 2.44D-08. Inverted reduced A of dimension 316 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 -0.027347163 0.000119641 0.000967389 2 1 -0.000488336 0.000279429 -0.000384763 3 1 -0.003909057 -0.000183357 0.000313560 4 6 0.027349626 0.000103051 0.000957363 5 1 0.003911526 -0.000184817 0.000314561 6 1 0.000485933 0.000276862 -0.000385924 7 6 0.003425718 0.000205578 -0.001505055 8 1 -0.000702373 -0.000464448 0.000124134 9 6 -0.003425799 0.000210250 -0.001523701 10 1 0.000702538 -0.000463386 0.000122752 11 6 0.025923408 -0.000022318 0.000987268 12 1 0.000454143 -0.000166791 -0.000445693 13 1 0.001638798 0.000229692 -0.000031709 14 6 -0.025926869 -0.000005402 0.000966903 15 1 -0.001637244 0.000230382 -0.000031411 16 1 -0.000454848 -0.000164365 -0.000445674 ------------------------------------------------------------------- Cartesian Forces: Max 0.027349626 RMS 0.007788328 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 2.61543 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271393 1.198181 0.185320 2 1 0 -1.042408 1.271805 1.229584 3 1 0 -1.447560 2.125910 -0.324604 4 6 0 1.272097 1.197728 0.184393 5 1 0 1.448624 2.124991 -0.326260 6 1 0 1.043451 1.272250 1.228661 7 6 0 -1.376055 0.031212 -0.415724 8 1 0 -1.609981 -0.002716 -1.464986 9 6 0 1.376046 0.030284 -0.415867 10 1 0 1.609773 -0.004451 -1.465151 11 6 0 -0.850145 -1.226679 0.200802 12 1 0 -1.147747 -1.306716 1.238612 13 1 0 -1.188810 -2.109733 -0.323381 14 6 0 0.849461 -1.226921 0.201426 15 1 0 1.188211 -2.110552 -0.321730 16 1 0 1.146324 -1.306088 1.239514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071607 0.000000 3 H 1.073191 1.819105 0.000000 4 C 2.543490 2.540639 2.918413 0.000000 5 H 2.918764 3.058401 2.896184 1.073193 0.000000 6 H 2.540187 2.085859 3.057206 1.071601 1.819096 7 C 1.316823 2.087445 2.097897 2.955268 3.517203 8 H 2.068889 3.034345 2.420310 3.530990 3.896010 9 C 2.955392 3.177704 3.517489 1.316831 2.097879 10 H 3.531500 3.990550 3.896995 2.068877 2.420240 11 C 2.461226 2.708833 3.445694 3.222101 4.098271 12 H 2.720151 2.580687 3.783709 3.638580 4.578928 13 H 3.347818 3.723967 4.243539 4.153697 4.988882 14 C 3.221707 3.298470 4.098108 2.461267 3.445687 15 H 4.153850 4.338499 4.989480 3.347823 4.243543 16 H 3.637038 3.381742 4.577479 2.719963 3.783561 6 7 8 9 10 6 H 0.000000 7 C 3.177764 0.000000 8 H 3.990235 1.075557 0.000000 9 C 2.087481 2.752101 3.165138 0.000000 10 H 3.034355 3.165081 3.219754 1.075560 0.000000 11 C 3.299523 1.496321 2.202336 2.629860 3.212544 12 H 3.384157 2.139861 3.037024 3.300667 4.075555 13 H 4.339313 2.151101 2.433139 3.341663 3.683465 14 C 2.709004 2.629961 3.213169 1.496298 2.202268 15 H 3.723979 3.342372 3.685090 2.151121 2.433267 16 H 2.580413 3.300088 4.075575 2.139848 3.037146 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081317 1.756800 0.000000 14 C 1.699606 2.251880 2.282395 0.000000 15 H 2.282360 2.921904 2.377022 1.081318 0.000000 16 H 2.251914 2.294071 2.922556 1.082600 1.756814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5043598 3.7283444 2.3602968 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8064356191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.650714546 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+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= 7.07D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-07 1.23D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 7.00D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.36D-08. Inverted reduced A of dimension 316 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 -0.025301466 -0.000161608 0.000924570 2 1 -0.000696375 0.000353925 -0.000323146 3 1 -0.003932563 -0.000318395 0.000314170 4 6 0.025303728 -0.000177529 0.000914672 5 1 0.003934656 -0.000320035 0.000315144 6 1 0.000694434 0.000351411 -0.000324421 7 6 0.002970850 -0.000155429 -0.001188466 8 1 -0.000628087 -0.000485735 0.000137328 9 6 -0.002971642 -0.000151262 -0.001206920 10 1 0.000628420 -0.000485001 0.000136061 11 6 0.019845733 0.000636947 0.000575031 12 1 0.000437820 -0.000099330 -0.000360550 13 1 0.001313952 0.000227711 -0.000057543 14 6 -0.019848535 0.000652587 0.000561023 15 1 -0.001312576 0.000228168 -0.000056592 16 1 -0.000438349 -0.000096428 -0.000360359 ------------------------------------------------------------------- Cartesian Forces: Max 0.025303728 RMS 0.006662009 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 2.90589 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294357 1.197877 0.186164 2 1 0 -1.050928 1.275924 1.226991 3 1 0 -1.491272 2.122668 -0.321748 4 6 0 1.295063 1.197410 0.185228 5 1 0 1.492358 2.121732 -0.323395 6 1 0 1.051951 1.276342 1.226055 7 6 0 -1.373607 0.030939 -0.416721 8 1 0 -1.616654 -0.007976 -1.463708 9 6 0 1.373598 0.030014 -0.416882 10 1 0 1.616450 -0.009705 -1.463887 11 6 0 -0.834136 -1.225874 0.201158 12 1 0 -1.143545 -1.307466 1.235619 13 1 0 -1.176154 -2.107343 -0.324133 14 6 0 0.833449 -1.226102 0.201772 15 1 0 1.175571 -2.108158 -0.322467 16 1 0 1.142115 -1.306802 1.236523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071759 0.000000 3 H 1.073308 1.819195 0.000000 4 C 2.589420 2.568094 2.979394 0.000000 5 H 2.979754 3.096351 2.983630 1.073309 0.000000 6 H 2.567624 2.102879 3.095149 1.071754 1.819186 7 C 1.315863 2.087078 2.097187 2.974020 3.548786 8 H 2.068826 3.034519 2.420628 3.556689 3.937248 9 C 2.974147 3.183227 3.549046 1.315871 2.097171 10 H 3.557207 4.001071 3.938202 2.068815 2.420567 11 C 2.467104 2.712624 3.452245 3.225841 4.110255 12 H 2.720449 2.585064 3.783137 3.650278 4.597597 13 H 3.346469 3.723998 4.241733 4.157854 5.000603 14 C 3.225443 3.295768 4.110069 2.467138 3.452239 15 H 4.158019 4.337064 5.001194 3.346463 4.241736 16 H 3.648708 3.388215 4.596108 2.720238 3.782970 6 7 8 9 10 6 H 0.000000 7 C 3.183249 0.000000 8 H 4.000719 1.075532 0.000000 9 C 2.087111 2.747205 3.168421 0.000000 10 H 3.034529 3.168383 3.233104 1.075535 0.000000 11 C 3.296791 1.500795 2.206216 2.614062 3.202627 12 H 3.390627 2.138804 3.032964 3.294786 4.072970 13 H 4.337840 2.149374 2.428994 3.328383 3.673930 14 C 2.712771 2.614151 3.203226 1.500773 2.206157 15 H 3.723982 3.329104 3.675556 2.149398 2.429140 16 H 2.584739 3.294181 4.072960 2.138788 3.033096 11 12 13 14 15 11 C 0.000000 12 H 1.082820 0.000000 13 H 1.081616 1.753195 0.000000 14 C 1.667586 2.232480 2.256472 0.000000 15 H 2.256442 2.906378 2.351726 1.081617 0.000000 16 H 2.232510 2.285660 2.907040 1.082819 1.753208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5082263 3.7048611 2.3517939 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7398572670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.654645420 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.47D+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= 6.94D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-07 1.17D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 6.59D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 3.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 2.29D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 53.71 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 -0.023138906 -0.000439139 0.000837979 2 1 -0.000863990 0.000389414 -0.000261299 3 1 -0.003772326 -0.000447440 0.000301971 4 6 0.023140947 -0.000454141 0.000828119 5 1 0.003774012 -0.000449168 0.000302906 6 1 0.000862454 0.000387025 -0.000262629 7 6 0.002154729 -0.000271875 -0.000932469 8 1 -0.000540206 -0.000461150 0.000130939 9 6 -0.002155973 -0.000268584 -0.000950254 10 1 0.000540607 -0.000460783 0.000129796 11 6 0.013797571 0.001046565 0.000274095 12 1 0.000341675 -0.000031668 -0.000267918 13 1 0.000935484 0.000214183 -0.000065794 14 6 -0.013799724 0.001060744 0.000266254 15 1 -0.000934182 0.000214428 -0.000064200 16 1 -0.000342171 -0.000028411 -0.000267497 ------------------------------------------------------------------- Cartesian Forces: Max 0.023140947 RMS 0.005592664 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 = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 3.19622 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318762 1.197239 0.187087 2 1 0 -1.062819 1.280908 1.224681 3 1 0 -1.539311 2.117862 -0.318885 4 6 0 1.319470 1.196755 0.186140 5 1 0 1.540418 2.116906 -0.320523 6 1 0 1.063823 1.281296 1.223730 7 6 0 -1.371802 0.030551 -0.417664 8 1 0 -1.623281 -0.013540 -1.462431 9 6 0 1.371791 0.029629 -0.417844 10 1 0 1.623083 -0.015266 -1.462624 11 6 0 -0.821735 -1.224610 0.201325 12 1 0 -1.140065 -1.307481 1.233098 13 1 0 -1.166235 -2.104775 -0.324980 14 6 0 0.821046 -1.224823 0.201933 15 1 0 1.165669 -2.105589 -0.323288 16 1 0 1.138627 -1.306774 1.234009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071965 0.000000 3 H 1.073405 1.819377 0.000000 4 C 2.638232 2.600182 3.045672 0.000000 5 H 3.046041 3.140603 3.079730 1.073406 0.000000 6 H 2.599693 2.126642 3.139397 1.071959 1.819369 7 C 1.315179 2.087141 2.096350 2.994588 3.583760 8 H 2.068726 3.034845 2.420253 3.583627 3.981424 9 C 2.994717 3.192320 3.583996 1.315187 2.096337 10 H 3.584155 4.014441 3.982350 2.068719 2.420203 11 C 2.472365 2.717168 3.457984 3.232337 4.125266 12 H 2.720238 2.589556 3.781670 3.662872 4.617916 13 H 3.344963 3.724915 4.239091 4.164142 5.014836 14 C 3.231931 3.297521 4.125055 2.472391 3.457977 15 H 4.164319 4.339438 5.015424 3.344944 4.239092 16 H 3.661268 3.397432 4.616380 2.719998 3.781479 6 7 8 9 10 6 H 0.000000 7 C 3.192304 0.000000 8 H 4.014049 1.075511 0.000000 9 C 2.087170 2.743594 3.172299 0.000000 10 H 3.034854 3.172283 3.246364 1.075514 0.000000 11 C 3.298516 1.503712 2.208450 2.601546 3.195054 12 H 3.399850 2.137533 3.028805 3.289816 4.070838 13 H 4.340178 2.147200 2.424037 3.317512 3.666140 14 C 2.717286 2.601624 3.195629 1.503693 2.208402 15 H 3.724866 3.318247 3.667773 2.147227 2.424204 16 H 2.589171 3.289182 4.070796 2.137511 3.028947 11 12 13 14 15 11 C 0.000000 12 H 1.082939 0.000000 13 H 1.081835 1.750419 0.000000 14 C 1.642781 2.217225 2.236345 0.000000 15 H 2.236317 2.894084 2.331905 1.081837 0.000000 16 H 2.217252 2.278692 2.894761 1.082938 1.750432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5144647 3.6714687 2.3398957 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5849248426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.658009251 A.U. after 10 cycles Convg = 0.9799D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+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= 6.81D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 6.77D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-12 3.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.32D-08. Inverted reduced A of dimension 314 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 -0.020926064 -0.000662451 0.000726508 2 1 -0.000990616 0.000380971 -0.000198013 3 1 -0.003451860 -0.000542234 0.000279719 4 6 0.020927906 -0.000676279 0.000716572 5 1 0.003453136 -0.000543945 0.000280545 6 1 0.000989432 0.000378790 -0.000199339 7 6 0.001082076 -0.000219046 -0.000755850 8 1 -0.000450318 -0.000400830 0.000104381 9 6 -0.001083546 -0.000216937 -0.000772446 10 1 0.000450685 -0.000400826 0.000103363 11 6 0.008659814 0.001228054 0.000093487 12 1 0.000220212 0.000027801 -0.000180572 13 1 0.000588406 0.000187389 -0.000055780 14 6 -0.008661376 0.001240799 0.000090978 15 1 -0.000587115 0.000187474 -0.000053637 16 1 -0.000220771 0.000031271 -0.000179915 ------------------------------------------------------------------- Cartesian Forces: Max 0.020927906 RMS 0.004706143 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 = 0.29026 NET REACTION COORDINATE UP TO THIS POINT = 3.48647 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344301 1.196250 0.188058 2 1 0 -1.078241 1.286276 1.222824 3 1 0 -1.589596 2.111634 -0.316151 4 6 0 1.345012 1.195749 0.187098 5 1 0 1.590721 2.110654 -0.317782 6 1 0 1.079230 1.286633 1.221854 7 6 0 -1.371127 0.030181 -0.418601 8 1 0 -1.629659 -0.018945 -1.461407 9 6 0 1.371114 0.029261 -0.418801 10 1 0 1.629466 -0.020674 -1.461615 11 6 0 -0.813043 -1.223006 0.201367 12 1 0 -1.137675 -1.306687 1.231168 13 1 0 -1.159348 -2.102223 -0.325676 14 6 0 0.812353 -1.223203 0.201975 15 1 0 1.158801 -2.103036 -0.323948 16 1 0 1.136228 -1.305924 1.232090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072210 0.000000 3 H 1.073464 1.819655 0.000000 4 C 2.689313 2.636869 3.115128 0.000000 5 H 3.115504 3.190051 3.180318 1.073465 0.000000 6 H 2.636362 2.157471 3.188843 1.072204 1.819647 7 C 1.314713 2.087542 2.095393 3.017090 3.620923 8 H 2.068541 3.035253 2.419212 3.611332 4.026651 9 C 3.017221 3.205364 3.621135 1.314721 2.095383 10 H 3.611872 4.030634 4.027553 2.068539 2.419177 11 C 2.476936 2.722168 3.462757 3.241571 4.142571 12 H 2.719460 2.593657 3.779331 3.676411 4.639139 13 H 3.343360 3.726440 4.235776 4.172694 5.031032 14 C 3.241158 3.303629 4.142336 2.476950 3.462746 15 H 4.172884 4.345607 5.031619 3.343326 4.235774 16 H 3.674766 3.409320 4.637550 2.719186 3.779111 6 7 8 9 10 6 H 0.000000 7 C 3.205310 0.000000 8 H 4.030199 1.075498 0.000000 9 C 2.087566 2.742241 3.177104 0.000000 10 H 3.035263 3.177110 3.259125 1.075500 0.000000 11 C 3.304600 1.505423 2.209398 2.592937 3.190135 12 H 3.411753 2.136224 3.024943 3.286514 4.069641 13 H 4.346311 2.144909 2.418910 3.309854 3.660695 14 C 2.722252 2.593004 3.190689 1.505405 2.209362 15 H 3.726351 3.310606 3.662343 2.144939 2.419100 16 H 2.593204 3.285847 4.069566 2.136196 3.025095 11 12 13 14 15 11 C 0.000000 12 H 1.082995 0.000000 13 H 1.082000 1.748459 0.000000 14 C 1.625396 2.206539 2.222317 0.000000 15 H 2.222291 2.885543 2.318150 1.082002 0.000000 16 H 2.206563 2.273903 2.886242 1.082994 1.748471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5226611 3.6284403 2.3245639 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3267817156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.660900754 A.U. after 10 cycles Convg = 0.9190D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+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= 6.68D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.72D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 3.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 2.23D-08. Inverted reduced A of dimension 314 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 -0.018744222 -0.000819144 0.000612672 2 1 -0.001071914 0.000333433 -0.000135453 3 1 -0.003031249 -0.000579490 0.000248187 4 6 0.018745906 -0.000831590 0.000602569 5 1 0.003032152 -0.000581087 0.000248792 6 1 0.001071036 0.000331540 -0.000136728 7 6 -0.000032083 -0.000099293 -0.000648575 8 1 -0.000368539 -0.000324462 0.000065003 9 6 0.000030554 -0.000098489 -0.000663532 10 1 0.000368790 -0.000324769 0.000064102 11 6 0.005009011 0.001263183 0.000012058 12 1 0.000121528 0.000072548 -0.000110977 13 1 0.000333808 0.000153440 -0.000032093 14 6 -0.005010073 0.001274663 0.000013643 15 1 -0.000332515 0.000153424 -0.000029546 16 1 -0.000122189 0.000076093 -0.000110121 ------------------------------------------------------------------- Cartesian Forces: Max 0.018745906 RMS 0.004035547 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 = 0.29032 NET REACTION COORDINATE UP TO THIS POINT = 3.77679 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370524 1.194928 0.189048 2 1 0 -1.097031 1.291419 1.221571 3 1 0 -1.639865 2.104399 -0.313627 4 6 0 1.371237 1.194410 0.188073 5 1 0 1.641006 2.103395 -0.315254 6 1 0 1.098006 1.291745 1.220580 7 6 0 -1.371877 0.029903 -0.419577 8 1 0 -1.635633 -0.023860 -1.460844 9 6 0 1.371861 0.028983 -0.419798 10 1 0 1.635443 -0.025596 -1.461069 11 6 0 -0.807375 -1.221149 0.201353 12 1 0 -1.136233 -1.305115 1.229818 13 1 0 -1.154968 -2.099844 -0.325985 14 6 0 0.806684 -1.221330 0.201966 15 1 0 1.154444 -2.100658 -0.324210 16 1 0 1.134773 -1.304290 1.230756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072480 0.000000 3 H 1.073482 1.820010 0.000000 4 C 2.741762 2.677662 3.185359 0.000000 5 H 3.185741 3.243143 3.280871 1.073483 0.000000 6 H 2.677139 2.195037 3.241933 1.072474 1.820003 7 C 1.314424 2.088141 2.094415 3.041380 3.658923 8 H 2.068302 3.035688 2.417770 3.639282 4.071112 9 C 3.041513 3.222307 3.659114 1.314431 2.094410 10 H 3.639836 4.049382 4.071995 2.068306 2.417752 11 C 2.480870 2.727222 3.466628 3.252915 4.161015 12 H 2.718145 2.596843 3.776328 3.690565 4.660284 13 H 3.341743 3.728130 4.232132 4.183071 5.048248 14 C 3.252492 3.313251 4.160758 2.480870 3.466613 15 H 4.183275 4.354855 5.048839 3.341692 4.232125 16 H 3.688870 3.423264 4.658636 2.717831 3.776074 6 7 8 9 10 6 H 0.000000 7 C 3.222217 0.000000 8 H 4.048906 1.075497 0.000000 9 C 2.088158 2.743739 3.183016 0.000000 10 H 3.035699 3.183043 3.271077 1.075500 0.000000 11 C 3.314203 1.506436 2.209619 2.587997 3.187532 12 H 3.425725 2.135019 3.021701 3.285055 4.069426 13 H 4.355529 2.142810 2.414261 3.305385 3.657502 14 C 2.727268 2.588055 3.188069 1.506419 2.209594 15 H 3.727997 3.306159 3.659175 2.142843 2.414475 16 H 2.596316 3.284352 4.069320 2.134984 3.021862 11 12 13 14 15 11 C 0.000000 12 H 1.083022 0.000000 13 H 1.082133 1.747132 0.000000 14 C 1.614059 2.199642 2.213278 0.000000 15 H 2.213253 2.880121 2.309413 1.082135 0.000000 16 H 2.199664 2.271006 2.880844 1.083021 1.747143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323797 3.5778017 2.3064298 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9758089186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.663412612 A.U. after 10 cycles Convg = 0.8482D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+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= 6.55D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 9.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.82D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 3.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 2.12D-08. Inverted reduced A of dimension 315 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 -0.016665670 -0.000927943 0.000513589 2 1 -0.001106786 0.000262061 -0.000078927 3 1 -0.002586140 -0.000560414 0.000210305 4 6 0.016667239 -0.000938877 0.000503267 5 1 0.002586739 -0.000561838 0.000210592 6 1 0.001106175 0.000260506 -0.000080132 7 6 -0.000963888 0.000006468 -0.000584014 8 1 -0.000298409 -0.000251602 0.000024646 9 6 0.000962389 0.000006057 -0.000597071 10 1 0.000298499 -0.000252139 0.000023847 11 6 0.002796337 0.001248601 -0.000010311 12 1 0.000063991 0.000101978 -0.000063296 13 1 0.000181068 0.000121357 -0.000003607 14 6 -0.002797002 0.001259003 -0.000005800 15 1 -0.000179788 0.000121287 -0.000000794 16 1 -0.000064753 0.000105495 -0.000062293 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667239 RMS 0.003524541 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 4.06725 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397085 1.193285 0.190038 2 1 0 -1.118828 1.295827 1.220996 3 1 0 -1.688610 2.096607 -0.311328 4 6 0 1.397800 1.192750 0.189045 5 1 0 1.689764 2.095578 -0.312958 6 1 0 1.119794 1.296125 1.219982 7 6 0 -1.374053 0.029720 -0.420622 8 1 0 -1.641098 -0.028174 -1.460844 9 6 0 1.374034 0.028798 -0.420863 10 1 0 1.640909 -0.029922 -1.461084 11 6 0 -0.803745 -1.219048 0.201331 12 1 0 -1.135337 -1.302846 1.228951 13 1 0 -1.152212 -2.097683 -0.325774 14 6 0 0.803053 -1.219212 0.201953 15 1 0 1.151714 -2.098499 -0.323940 16 1 0 1.133860 -1.301951 1.229910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072761 0.000000 3 H 1.073474 1.820418 0.000000 4 C 2.794886 2.721942 3.254729 0.000000 5 H 3.255115 3.298607 3.378375 1.073475 0.000000 6 H 2.721404 2.238622 3.297395 1.072755 1.820411 7 C 1.314276 2.088798 2.093541 3.067166 3.696801 8 H 2.068071 3.036118 2.416265 3.667110 4.113710 9 C 3.067301 3.242750 3.696975 1.314283 2.093540 10 H 3.667676 4.070297 4.114580 2.068081 2.416265 11 C 2.484257 2.731957 3.469780 3.265536 4.179573 12 H 2.716344 2.598737 3.772911 3.704887 4.680595 13 H 3.340134 3.729546 4.228475 4.194586 5.065613 14 C 3.265102 3.325281 4.179294 2.484241 3.469759 15 H 4.194805 4.366192 5.066213 3.340065 4.228463 16 H 3.703137 3.438478 4.678884 2.715989 3.772622 6 7 8 9 10 6 H 0.000000 7 C 3.242628 0.000000 8 H 4.069781 1.075512 0.000000 9 C 2.088810 2.748088 3.189958 0.000000 10 H 3.036129 3.190002 3.282007 1.075514 0.000000 11 C 3.326221 1.507149 2.209562 2.585917 3.186531 12 H 3.440980 2.133966 3.019202 3.285134 4.069910 13 H 4.366841 2.141040 2.410449 3.303466 3.655966 14 C 2.731964 2.585966 3.187058 1.507132 2.209548 15 H 3.729368 3.304264 3.657676 2.141077 2.410688 16 H 2.598133 3.284392 4.069774 2.133923 3.019372 11 12 13 14 15 11 C 0.000000 12 H 1.083042 0.000000 13 H 1.082251 1.746201 0.000000 14 C 1.606798 2.195239 2.207548 0.000000 15 H 2.207524 2.876653 2.303927 1.082253 0.000000 16 H 2.195259 2.269198 2.877407 1.083040 1.746212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5434545 3.5221331 2.2864089 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5580894738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.665611426 A.U. after 10 cycles Convg = 0.7761D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 2.07D-08. Inverted reduced A of dimension 315 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 -0.014735600 -0.001010144 0.000433985 2 1 -0.001101661 0.000184389 -0.000032856 3 1 -0.002172523 -0.000507877 0.000171852 4 6 0.014737100 -0.001019514 0.000423406 5 1 0.002172894 -0.000509113 0.000171776 6 1 0.001101288 0.000183189 -0.000033998 7 6 -0.001593076 0.000072077 -0.000540301 8 1 -0.000236882 -0.000191506 -0.000008547 9 6 0.001591634 0.000070670 -0.000551403 10 1 0.000236805 -0.000192200 -0.000009250 11 6 0.001585161 0.001237054 -0.000006426 12 1 0.000038990 0.000119996 -0.000033305 13 1 0.000102443 0.000096549 0.000022032 14 6 -0.001585539 0.001246546 0.000000202 15 1 -0.000101191 0.000096451 0.000025022 16 1 -0.000039844 0.000123433 -0.000032190 ------------------------------------------------------------------- Cartesian Forces: Max 0.014737100 RMS 0.003106816 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 4.35782 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423781 1.191314 0.191025 2 1 0 -1.143251 1.299181 1.221114 3 1 0 -1.735194 2.088570 -0.309237 4 6 0 1.424499 1.190762 0.190012 5 1 0 1.736357 2.087516 -0.310876 6 1 0 1.144210 1.299456 1.220074 7 6 0 -1.377433 0.029607 -0.421755 8 1 0 -1.645916 -0.031907 -1.461426 9 6 0 1.377411 0.028681 -0.422015 10 1 0 1.645724 -0.033673 -1.461682 11 6 0 -0.801349 -1.216667 0.201327 12 1 0 -1.134637 -1.299936 1.228461 13 1 0 -1.150335 -2.095691 -0.325008 14 6 0 0.800656 -1.216813 0.201964 15 1 0 1.149865 -2.096510 -0.323104 16 1 0 1.133139 -1.298962 1.229447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073040 0.000000 3 H 1.073456 1.820853 0.000000 4 C 2.848281 2.769164 3.322495 0.000000 5 H 3.322884 3.355682 3.471552 1.073457 0.000000 6 H 2.768613 2.287461 3.354469 1.073035 1.820847 7 C 1.314234 2.089421 2.092841 3.094085 3.734028 8 H 2.067899 3.036526 2.414940 3.694539 4.153973 9 C 3.094223 3.266157 3.734190 1.314240 2.092844 10 H 3.695118 4.092954 4.154835 2.067915 2.414956 11 C 2.487147 2.736120 3.472367 3.278757 4.197610 12 H 2.714075 2.599141 3.769238 3.719023 4.699680 13 H 3.338482 3.730375 4.224967 4.206637 5.082560 14 C 3.278310 3.338812 4.197311 2.487116 3.472338 15 H 4.206872 4.378779 5.083174 3.338393 4.224949 16 H 3.717208 3.454326 4.697899 2.713677 3.768912 6 7 8 9 10 6 H 0.000000 7 C 3.266007 0.000000 8 H 4.092404 1.075538 0.000000 9 C 2.089428 2.754844 3.197586 0.000000 10 H 3.036538 3.197644 3.291640 1.075540 0.000000 11 C 3.339748 1.507748 2.209456 2.585816 3.186415 12 H 3.456885 2.133037 3.017415 3.286287 4.070712 13 H 4.379411 2.139585 2.407540 3.303312 3.655392 14 C 2.736090 2.585858 3.186939 1.507731 2.209452 15 H 3.730149 3.304140 3.657151 2.139626 2.407806 16 H 2.598459 3.285504 4.070550 2.132987 3.017594 11 12 13 14 15 11 C 0.000000 12 H 1.083060 0.000000 13 H 1.082360 1.745491 0.000000 14 C 1.602005 2.192251 2.203745 0.000000 15 H 2.203721 2.874167 2.300202 1.082363 0.000000 16 H 2.192270 2.267777 2.874955 1.083059 1.745502 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5559622 3.4636475 2.2653450 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1013053508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.667542424 A.U. after 10 cycles Convg = 0.7047D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 2.01D-08. Inverted reduced A of dimension 315 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 -0.012976938 -0.001073936 0.000371062 2 1 -0.001068004 0.000112464 0.000001548 3 1 -0.001815052 -0.000445129 0.000137255 4 6 0.012978427 -0.001081760 0.000360177 5 1 0.001815269 -0.000446192 0.000136820 6 1 0.001067838 0.000111611 0.000000447 7 6 -0.001913879 0.000108859 -0.000507798 8 1 -0.000178946 -0.000143768 -0.000032930 9 6 0.001912493 0.000106704 -0.000517050 10 1 0.000178721 -0.000144571 -0.000033539 11 6 0.000942484 0.001231524 0.000008852 12 1 0.000030655 0.000130847 -0.000014774 13 1 0.000064955 0.000079486 0.000041607 14 6 -0.000942689 0.001240288 0.000017149 15 1 -0.000063732 0.000079376 0.000044737 16 1 -0.000031600 0.000134198 -0.000013561 ------------------------------------------------------------------- Cartesian Forces: Max 0.012978427 RMS 0.002744817 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 4.64845 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450507 1.188996 0.192012 2 1 0 -1.169997 1.301329 1.221908 3 1 0 -1.779518 2.080442 -0.307332 4 6 0 1.451228 1.188429 0.190975 5 1 0 1.780686 2.079363 -0.308990 6 1 0 1.170954 1.301586 1.220839 7 6 0 -1.381687 0.029548 -0.422994 8 1 0 -1.649853 -0.035087 -1.462592 9 6 0 1.381662 0.028617 -0.423273 10 1 0 1.649653 -0.036875 -1.462864 11 6 0 -0.799681 -1.213977 0.201367 12 1 0 -1.133948 -1.296405 1.228271 13 1 0 -1.148890 -2.093794 -0.323707 14 6 0 0.798988 -1.214105 0.202023 15 1 0 1.148452 -2.094617 -0.321720 16 1 0 1.132424 -1.295344 1.229290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073308 0.000000 3 H 1.073438 1.821292 0.000000 4 C 2.901735 2.818934 3.388468 0.000000 5 H 3.388859 3.414017 3.560204 1.073438 0.000000 6 H 2.818371 2.340951 3.412800 1.073303 1.821287 7 C 1.314263 2.089962 2.092322 3.121758 3.770324 8 H 2.067809 3.036908 2.413898 3.721287 4.191694 9 C 3.121896 3.292017 3.770475 1.314269 2.092329 10 H 3.721877 4.116942 4.192552 2.067831 2.413930 11 C 2.489566 2.739599 3.474485 3.292151 4.214837 12 H 2.711320 2.597992 3.765359 3.732763 4.717422 13 H 3.336712 3.730447 4.221636 4.218827 5.098811 14 C 3.291689 3.353278 4.214519 2.489520 3.474449 15 H 4.219078 4.392088 5.099444 3.336603 4.221610 16 H 3.730874 3.470434 4.715564 2.710879 3.764997 6 7 8 9 10 6 H 0.000000 7 C 3.291845 0.000000 8 H 4.116364 1.075572 0.000000 9 C 2.089965 2.763349 3.205359 0.000000 10 H 3.036921 3.205427 3.299506 1.075573 0.000000 11 C 3.354219 1.508281 2.209374 2.586981 3.186608 12 H 3.473066 2.132183 3.016260 3.288095 4.071493 13 H 4.392711 2.138372 2.405473 3.304275 3.655193 14 C 2.739534 2.587018 3.187138 1.508264 2.209377 15 H 3.730173 3.305138 3.657015 2.138416 2.405767 16 H 2.597230 3.287269 4.071308 2.132125 3.016449 11 12 13 14 15 11 C 0.000000 12 H 1.083079 0.000000 13 H 1.082464 1.744904 0.000000 14 C 1.598669 2.190022 2.201016 0.000000 15 H 2.200993 2.872100 2.297342 1.082467 0.000000 16 H 2.190041 2.266372 2.872928 1.083078 1.744914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5700233 3.4039646 2.2438790 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6273648909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.669239579 A.U. after 10 cycles Convg = 0.5799D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.80D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.94D-08. Inverted reduced A of dimension 315 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 -0.011398327 -0.001119236 0.000320026 2 1 -0.001017957 0.000051383 0.000025411 3 1 -0.001516166 -0.000384936 0.000107757 4 6 0.011399870 -0.001125579 0.000308765 5 1 0.001516290 -0.000385855 0.000106997 6 1 0.001017964 0.000050850 0.000024324 7 6 -0.001983536 0.000136068 -0.000483100 8 1 -0.000120942 -0.000104453 -0.000050144 9 6 0.001982200 0.000133387 -0.000490693 10 1 0.000120604 -0.000105340 -0.000050657 11 6 0.000591161 0.001216002 0.000031366 12 1 0.000027979 0.000137026 -0.000003050 13 1 0.000046360 0.000068114 0.000055172 14 6 -0.000591320 0.001224248 0.000041123 15 1 -0.000045152 0.000068004 0.000058441 16 1 -0.000029027 0.000140317 -0.000001740 ------------------------------------------------------------------- Cartesian Forces: Max 0.011399870 RMS 0.002422820 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 4.93910 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477212 1.186318 0.193003 2 1 0 -1.198895 1.302212 1.223359 3 1 0 -1.821696 2.072287 -0.305615 4 6 0 1.477937 1.185737 0.191937 5 1 0 1.822870 2.071183 -0.307303 6 1 0 1.199855 1.302458 1.222258 7 6 0 -1.386458 0.029552 -0.424361 8 1 0 -1.652559 -0.037687 -1.464363 9 6 0 1.386429 0.028613 -0.424656 10 1 0 1.652348 -0.039503 -1.464649 11 6 0 -0.798460 -1.210980 0.201476 12 1 0 -1.133213 -1.292259 1.228334 13 1 0 -1.147665 -2.091928 -0.321906 14 6 0 0.797766 -1.211087 0.202158 15 1 0 1.147263 -2.092756 -0.319820 16 1 0 1.131657 -1.291101 1.229395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073557 0.000000 3 H 1.073420 1.821719 0.000000 4 C 2.955149 2.871033 3.452696 0.000000 5 H 3.453090 3.473515 3.644567 1.073421 0.000000 6 H 2.870459 2.398750 3.472291 1.073553 1.821714 7 C 1.314337 2.090413 2.091961 3.149817 3.805488 8 H 2.067800 3.037267 2.413151 3.747012 4.226668 9 C 3.149956 3.319926 3.805633 1.314343 2.091971 10 H 3.747612 4.141881 4.227529 2.067827 2.413198 11 C 2.491548 2.742394 3.476204 3.305500 4.231172 12 H 2.708060 2.595307 3.761274 3.746024 4.733852 13 H 3.334761 3.729699 4.218444 4.230947 5.114272 14 C 3.305020 3.368409 4.230835 2.491486 3.476159 15 H 4.231215 4.405867 5.114930 3.334630 4.218411 16 H 3.744050 3.486658 4.731906 2.707574 3.760874 6 7 8 9 10 6 H 0.000000 7 C 3.319737 0.000000 8 H 4.141278 1.075609 0.000000 9 C 2.090411 2.772887 3.212605 0.000000 10 H 3.037282 3.212679 3.304908 1.075610 0.000000 11 C 3.369366 1.508752 2.209325 2.588894 3.186658 12 H 3.489384 2.131365 3.015673 3.290240 4.071966 13 H 4.406489 2.137334 2.404170 3.305887 3.654912 14 C 2.742295 2.588927 3.187201 1.508734 2.209336 15 H 3.729376 3.306790 3.656814 2.137381 2.404494 16 H 2.594465 3.289367 4.071760 2.131300 3.015873 11 12 13 14 15 11 C 0.000000 12 H 1.083099 0.000000 13 H 1.082563 1.744397 0.000000 14 C 1.596226 2.188220 2.198915 0.000000 15 H 2.198890 2.870217 2.294929 1.082566 0.000000 16 H 2.188238 2.264871 2.871091 1.083097 1.744408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5856724 3.3442148 2.2224600 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1513477486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.670731190 A.U. after 10 cycles Convg = 0.5435D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+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= 6.12D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-05 9.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-07 8.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 6.61D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.87D-08. Inverted reduced A of dimension 315 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 -0.009998070 -0.001146111 0.000276409 2 1 -0.000961513 0.000001517 0.000040457 3 1 -0.001268510 -0.000331372 0.000082528 4 6 0.009999733 -0.001151068 0.000264690 5 1 0.001268596 -0.000332179 0.000081486 6 1 0.000961653 0.000001275 0.000039353 7 6 -0.001875306 0.000166429 -0.000463297 8 1 -0.000061402 -0.000070050 -0.000061902 9 6 0.001874030 0.000163393 -0.000469463 10 1 0.000060995 -0.000071013 -0.000062317 11 6 0.000387282 0.001179238 0.000059541 12 1 0.000026023 0.000139576 0.000004642 13 1 0.000035444 0.000060208 0.000063857 14 6 -0.000387526 0.001187198 0.000070679 15 1 -0.000034234 0.000060109 0.000067288 16 1 -0.000027194 0.000142851 0.000006050 ------------------------------------------------------------------- Cartesian Forces: Max 0.009999733 RMS 0.002134817 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 5.22977 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503874 1.183272 0.193998 2 1 0 -1.229912 1.301800 1.225460 3 1 0 -1.861867 2.064134 -0.304118 4 6 0 1.504605 1.182679 0.192897 5 1 0 1.863045 2.063004 -0.305847 6 1 0 1.230878 1.302042 1.224321 7 6 0 -1.391396 0.029648 -0.425875 8 1 0 -1.653587 -0.039623 -1.466778 9 6 0 1.391364 0.028700 -0.426186 10 1 0 1.653362 -0.041474 -1.467078 11 6 0 -0.797530 -1.207706 0.201685 12 1 0 -1.132448 -1.287512 1.228624 13 1 0 -1.146584 -2.090050 -0.319639 14 6 0 0.796835 -1.207791 0.202402 15 1 0 1.146225 -2.090884 -0.317435 16 1 0 1.130850 -1.286243 1.229737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073786 0.000000 3 H 1.073404 1.822122 0.000000 4 C 3.008480 2.925398 3.515270 0.000000 5 H 3.515668 3.534220 3.724912 1.073404 0.000000 6 H 2.924814 2.460789 3.532984 1.073782 1.822118 7 C 1.314437 2.090778 2.091722 3.177921 3.839314 8 H 2.067865 3.037608 2.412666 3.771303 4.258580 9 C 3.178061 3.349597 3.839454 1.314442 2.091736 10 H 3.771912 4.167423 4.259448 2.067897 2.412727 11 C 2.493142 2.744574 3.477584 3.318711 4.246621 12 H 2.704290 2.591147 3.756978 3.758806 4.749057 13 H 3.332584 3.728126 4.215343 4.242907 5.128930 14 C 3.318209 3.384138 4.246263 2.493066 3.477531 15 H 4.243193 4.420051 5.129617 3.332431 4.215300 16 H 3.756731 3.503024 4.747008 2.703758 3.756539 6 7 8 9 10 6 H 0.000000 7 C 3.349396 0.000000 8 H 4.166799 1.075649 0.000000 9 C 2.090773 2.782760 3.218575 0.000000 10 H 3.037623 3.218651 3.306950 1.075651 0.000000 11 C 3.385123 1.509157 2.209303 2.591173 3.186180 12 H 3.505869 2.130571 3.015627 3.292482 4.071875 13 H 4.420682 2.136431 2.403587 3.307814 3.654174 14 C 2.744444 2.591204 3.186745 1.509137 2.209321 15 H 3.727751 3.308766 3.656174 2.136482 2.403945 16 H 2.590223 3.291556 4.071651 2.130498 3.015839 11 12 13 14 15 11 C 0.000000 12 H 1.083117 0.000000 13 H 1.082659 1.743958 0.000000 14 C 1.594364 2.186692 2.197222 0.000000 15 H 2.197196 2.868459 2.292811 1.082663 0.000000 16 H 2.186711 2.263298 2.869387 1.083115 1.743969 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6028438 3.2852044 2.2014036 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6832844220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.672042334 A.U. after 10 cycles Convg = 0.4304D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-05 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.35D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.79D-08. Inverted reduced A of dimension 314 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 -0.008767377 -0.001157646 0.000236937 2 1 -0.000905492 -0.000038929 0.000047856 3 1 -0.001062899 -0.000284480 0.000060284 4 6 0.008769213 -0.001161320 0.000224663 5 1 0.001062992 -0.000285209 0.000059001 6 1 0.000905722 -0.000038907 0.000046708 7 6 -0.001655017 0.000204722 -0.000445177 8 1 -0.000000689 -0.000038405 -0.000068772 9 6 0.001653828 0.000201448 -0.000450152 10 1 0.000000259 -0.000039448 -0.000069088 11 6 0.000262133 0.001120227 0.000091471 12 1 0.000023325 0.000139003 0.000009811 13 1 0.000027582 0.000054286 0.000068764 14 6 -0.000262584 0.001128130 0.000103980 15 1 -0.000026353 0.000054211 0.000072391 16 1 -0.000024643 0.000142316 0.000011323 ------------------------------------------------------------------- Cartesian Forces: Max 0.008769213 RMS 0.001878336 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 5.52044 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530479 1.179853 0.194990 2 1 0 -1.263114 1.300060 1.228204 3 1 0 -1.900104 2.056007 -0.302898 4 6 0 1.531216 1.179251 0.193849 5 1 0 1.901288 2.054851 -0.304683 6 1 0 1.264089 1.300309 1.227021 7 6 0 -1.396178 0.029876 -0.427549 8 1 0 -1.652428 -0.040765 -1.469884 9 6 0 1.396141 0.028917 -0.427874 10 1 0 1.652188 -0.042657 -1.470196 11 6 0 -0.796798 -1.204204 0.202029 12 1 0 -1.131694 -1.282192 1.229132 13 1 0 -1.145634 -2.088134 -0.316946 14 6 0 0.796101 -1.204263 0.202788 15 1 0 1.145325 -2.088974 -0.314600 16 1 0 1.130043 -1.280794 1.230309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073995 0.000000 3 H 1.073388 1.822495 0.000000 4 C 3.061696 2.982074 3.576230 0.000000 5 H 3.576635 3.596233 3.801392 1.073388 0.000000 6 H 2.981478 2.527203 3.594976 1.073991 1.822491 7 C 1.314549 2.091074 2.091575 3.205750 3.871549 8 H 2.067990 3.037936 2.412395 3.793683 4.286979 9 C 3.205888 3.380833 3.871685 1.314554 2.091592 10 H 3.794304 4.193237 4.287861 2.068028 2.412470 11 C 2.494407 2.746238 3.478680 3.331753 4.261204 12 H 2.700026 2.585594 3.752485 3.771154 4.763132 13 H 3.330154 3.725741 4.212283 4.254673 5.142782 14 C 3.331223 3.400511 4.260822 2.494316 3.478618 15 H 4.254978 4.434679 5.143505 3.329974 4.212228 16 H 3.768958 3.519660 4.760961 2.699446 3.752005 6 7 8 9 10 6 H 0.000000 7 C 3.380624 0.000000 8 H 4.192594 1.075693 0.000000 9 C 2.091065 2.792319 3.222486 0.000000 10 H 3.037953 3.222562 3.304616 1.075694 0.000000 11 C 3.401537 1.509496 2.209295 2.593521 3.184817 12 H 3.522654 2.129804 3.016122 3.294636 4.070973 13 H 4.435329 2.135644 2.403711 3.309808 3.652639 14 C 2.746078 2.593552 3.185412 1.509475 2.209318 15 H 3.725311 3.310819 3.654759 2.135698 2.404106 16 H 2.584583 3.293651 4.070732 2.129724 3.016347 11 12 13 14 15 11 C 0.000000 12 H 1.083134 0.000000 13 H 1.082753 1.743586 0.000000 14 C 1.592900 2.185372 2.195834 0.000000 15 H 2.195806 2.866849 2.290960 1.082757 0.000000 16 H 2.185393 2.261738 2.867839 1.083132 1.743598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6214131 3.2275454 2.1809480 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2302781581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.673196071 A.U. after 9 cycles Convg = 0.8926D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+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= 5.93D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-10 6.04D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-15 1.70D-08. Inverted reduced A of dimension 314 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 -0.007693894 -0.001158689 0.000199728 2 1 -0.000853704 -0.000072275 0.000047852 3 1 -0.000891584 -0.000243292 0.000040272 4 6 0.007695934 -0.001161182 0.000186784 5 1 0.000891721 -0.000243977 0.000038780 6 1 0.000853978 -0.000072008 0.000046638 7 6 -0.001374504 0.000250894 -0.000426334 8 1 0.000059637 -0.000008453 -0.000070186 9 6 0.001373446 0.000247443 -0.000430334 10 1 -0.000060045 -0.000009586 -0.000070409 11 6 0.000182491 0.001044467 0.000124855 12 1 0.000019785 0.000135830 0.000013276 13 1 0.000021153 0.000049553 0.000070776 14 6 -0.000183254 0.001052525 0.000138767 15 1 -0.000019887 0.000049512 0.000074641 16 1 -0.000021275 0.000139237 0.000014896 ------------------------------------------------------------------- Cartesian Forces: Max 0.007695934 RMS 0.001652106 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 5.81110 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556997 1.176058 0.195964 2 1 0 -1.298608 1.296943 1.231577 3 1 0 -1.936408 2.047940 -0.302029 4 6 0 1.557742 1.175449 0.194773 5 1 0 1.937600 2.046755 -0.303887 6 1 0 1.299596 1.297210 1.230340 7 6 0 -1.400506 0.030287 -0.429386 8 1 0 -1.648570 -0.040952 -1.473709 9 6 0 1.400466 0.029314 -0.429724 10 1 0 1.648314 -0.042897 -1.474032 11 6 0 -0.796207 -1.200530 0.202538 12 1 0 -1.131004 -1.276348 1.229849 13 1 0 -1.144824 -2.086161 -0.313871 14 6 0 0.795506 -1.200558 0.203350 15 1 0 1.144573 -2.087009 -0.311355 16 1 0 1.129284 -1.274799 1.231106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074184 0.000000 3 H 1.073373 1.822836 0.000000 4 C 3.114739 3.041128 3.635538 0.000000 5 H 3.635956 3.659633 3.874009 1.073372 0.000000 6 H 3.040515 2.598205 3.658343 1.074180 1.822833 7 C 1.314665 2.091315 2.091491 3.232987 3.901904 8 H 2.068166 3.038257 2.412293 3.813647 4.311337 9 C 3.233124 3.413473 3.902036 1.314670 2.091511 10 H 3.814283 4.218985 4.312240 2.068208 2.412380 11 C 2.495399 2.747489 3.479541 3.344610 4.274930 12 H 2.695307 2.578744 3.747828 3.783127 4.776159 13 H 3.327445 3.722559 4.209221 4.266226 5.155816 14 C 3.344044 3.417612 4.274518 2.495293 3.479470 15 H 4.266551 4.449820 5.156582 3.327237 4.209151 16 H 3.780784 3.536738 4.773842 2.694676 3.747306 6 7 8 9 10 6 H 0.000000 7 C 3.413259 0.000000 8 H 4.218322 1.075742 0.000000 9 C 2.091302 2.800972 3.223579 0.000000 10 H 3.038276 3.223654 3.296884 1.075743 0.000000 11 C 3.418694 1.509773 2.209286 2.595697 3.182245 12 H 3.539917 2.129081 3.017168 3.296555 4.069027 13 H 4.450502 2.134963 2.404551 3.311670 3.650002 14 C 2.747300 2.595728 3.182879 1.509750 2.209315 15 H 3.722068 3.312748 3.652269 2.135021 2.404988 16 H 2.577641 3.295500 4.068769 2.128992 3.017408 11 12 13 14 15 11 C 0.000000 12 H 1.083147 0.000000 13 H 1.082845 1.743290 0.000000 14 C 1.591713 2.184235 2.194696 0.000000 15 H 2.194666 2.865438 2.289398 1.082850 0.000000 16 H 2.184259 2.260289 2.866501 1.083145 1.743303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6412396 3.1717349 2.1612894 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7979534532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674214047 A.U. after 9 cycles Convg = 0.8946D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+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= 5.84D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 9.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 7.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-10 5.69D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.62D-08. Inverted reduced A of dimension 314 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 -0.006764395 -0.001153930 0.000164037 2 1 -0.000807680 -0.000100545 0.000039963 3 1 -0.000748779 -0.000207015 0.000022471 4 6 0.006766642 -0.001155335 0.000150283 5 1 0.000748985 -0.000207691 0.000020789 6 1 0.000807950 -0.000100045 0.000038671 7 6 -0.001072545 0.000302816 -0.000405615 8 1 0.000117413 0.000020153 -0.000064899 9 6 0.001071684 0.000299186 -0.000408823 10 1 -0.000117749 0.000018911 -0.000065042 11 6 0.000131014 0.000959514 0.000157376 12 1 0.000015690 0.000130674 0.000015487 13 1 0.000015671 0.000045585 0.000070588 14 6 -0.000132171 0.000967906 0.000172758 15 1 -0.000014353 0.000045589 0.000074736 16 1 -0.000017376 0.000134227 0.000017219 ------------------------------------------------------------------- Cartesian Forces: Max 0.006766642 RMS 0.001455192 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 6.10174 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583376 1.171888 0.196897 2 1 0 -1.336471 1.292389 1.235527 3 1 0 -1.970729 2.039976 -0.301579 4 6 0 1.584131 1.171276 0.195647 5 1 0 1.971936 2.038761 -0.303527 6 1 0 1.337472 1.292688 1.234226 7 6 0 -1.404128 0.030927 -0.431375 8 1 0 -1.641571 -0.040021 -1.478240 9 6 0 1.404084 0.029939 -0.431724 10 1 0 1.641301 -0.042031 -1.478572 11 6 0 -0.795713 -1.196740 0.203238 12 1 0 -1.130429 -1.270049 1.230768 13 1 0 -1.144168 -2.084117 -0.310471 14 6 0 0.795006 -1.196732 0.204117 15 1 0 1.143988 -2.084973 -0.307748 16 1 0 1.128622 -1.268321 1.232124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074354 0.000000 3 H 1.073358 1.823147 0.000000 4 C 3.167508 3.102570 3.693089 0.000000 5 H 3.693527 3.724422 3.942666 1.073358 0.000000 6 H 3.101934 2.673943 3.723080 1.074350 1.823144 7 C 1.314780 2.091513 2.091450 3.259332 3.930083 8 H 2.068379 3.038575 2.412315 3.830704 4.331134 9 C 3.259467 3.447339 3.930210 1.314785 2.091472 10 H 3.831362 4.244307 4.332070 2.068427 2.412415 11 C 2.496167 2.748419 3.480206 3.357263 4.287792 12 H 2.690187 2.570713 3.743055 3.794783 4.788210 13 H 3.324438 3.718586 4.206118 4.277540 5.168004 14 C 3.356652 3.435510 4.287342 2.496047 3.480127 15 H 4.277887 4.465529 5.168820 3.324197 4.206031 16 H 3.792262 3.554425 4.785714 2.689499 3.742485 6 7 8 9 10 6 H 0.000000 7 C 3.447119 0.000000 8 H 4.243617 1.075798 0.000000 9 C 2.091497 2.808212 3.221196 0.000000 10 H 3.038595 3.221271 3.282873 1.075799 0.000000 11 C 3.436665 1.509989 2.209263 2.597503 3.178188 12 H 3.557831 2.128419 3.018768 3.298121 4.065838 13 H 4.466255 2.134387 2.406122 3.313234 3.646013 14 C 2.748201 2.597535 3.178871 1.509964 2.209297 15 H 3.718026 3.314394 3.648455 2.134449 2.406608 16 H 2.569512 3.296983 4.065559 2.128320 3.019023 11 12 13 14 15 11 C 0.000000 12 H 1.083156 0.000000 13 H 1.082938 1.743076 0.000000 14 C 1.590719 2.183274 2.193774 0.000000 15 H 2.193742 2.864280 2.288157 1.082943 0.000000 16 H 2.183300 2.259052 2.865431 1.083154 1.743090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6621954 3.1181850 2.1425915 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3910769212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.675116648 A.U. after 10 cycles Convg = 0.5165D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.36D+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= 5.76D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 9.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 5.32D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-15 1.54D-08. Inverted reduced A of dimension 314 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 -0.005965986 -0.001146569 0.000129754 2 1 -0.000767265 -0.000125082 0.000023580 3 1 -0.000630344 -0.000175351 0.000007377 4 6 0.005968408 -0.001146964 0.000115021 5 1 0.000630638 -0.000176048 0.000005511 6 1 0.000767477 -0.000124346 0.000022217 7 6 -0.000777497 0.000357567 -0.000382691 8 1 0.000170176 0.000047248 -0.000051608 9 6 0.000776917 0.000353691 -0.000385252 10 1 -0.000170391 0.000045866 -0.000051705 11 6 0.000097932 0.000872299 0.000186794 12 1 0.000011359 0.000124162 0.000016710 13 1 0.000011027 0.000042198 0.000068756 14 6 -0.000099541 0.000881165 0.000203742 15 1 -0.000009644 0.000042255 0.000073233 16 1 -0.000013268 0.000127910 0.000018562 ------------------------------------------------------------------- Cartesian Forces: Max 0.005968408 RMS 0.001286511 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 6.39237 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609543 1.167348 0.197756 2 1 0 -1.376679 1.286352 1.239952 3 1 0 -2.003022 2.032159 -0.301592 4 6 0 1.610311 1.166736 0.196434 5 1 0 2.004251 2.030910 -0.303652 6 1 0 1.377689 1.286700 1.238572 7 6 0 -1.406848 0.031841 -0.433486 8 1 0 -1.631152 -0.037831 -1.483396 9 6 0 1.406802 0.030834 -0.433845 10 1 0 1.630874 -0.039924 -1.483733 11 6 0 -0.795286 -1.192890 0.204145 12 1 0 -1.130013 -1.263387 1.231873 13 1 0 -1.143676 -2.081989 -0.306818 14 6 0 0.794569 -1.192840 0.205107 15 1 0 1.143580 -2.082855 -0.303846 16 1 0 1.128098 -1.261448 1.233350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074505 0.000000 3 H 1.073346 1.823429 0.000000 4 C 3.219854 3.166282 3.748755 0.000000 5 H 3.749221 3.790484 4.007274 1.073346 0.000000 6 H 3.165612 2.754368 3.789066 1.074502 1.823426 7 C 1.314887 2.091675 2.091433 3.284514 3.955848 8 H 2.068621 3.038888 2.412428 3.844462 4.345991 9 C 3.284649 3.482195 3.955969 1.314892 2.091459 10 H 3.845155 4.268822 4.346974 2.068674 2.412540 11 C 2.496754 2.749101 3.480710 3.369687 4.299785 12 H 2.684738 2.561655 3.738219 3.806180 4.799358 13 H 3.321117 3.713827 4.202942 4.288580 5.179323 14 C 3.369020 3.454217 4.299288 2.496619 3.480621 15 H 4.288952 4.481805 5.180198 3.320837 4.202834 16 H 3.803444 3.572847 4.796645 2.683990 3.737598 6 7 8 9 10 6 H 0.000000 7 C 3.481968 0.000000 8 H 4.268093 1.075861 0.000000 9 C 2.091656 2.813650 3.214877 0.000000 10 H 3.038910 3.214954 3.262027 1.075862 0.000000 11 C 3.455464 1.510148 2.209214 2.598792 3.172462 12 H 3.576529 2.127833 3.020896 3.299250 4.061266 13 H 4.482586 2.133912 2.408433 3.314377 3.640507 14 C 2.748854 2.598823 3.173201 1.510121 2.209253 15 H 3.713188 3.315634 3.643158 2.133979 2.408975 16 H 2.560348 3.298013 4.060961 2.127724 3.021166 11 12 13 14 15 11 C 0.000000 12 H 1.083161 0.000000 13 H 1.083031 1.742948 0.000000 14 C 1.589855 2.182485 2.193045 0.000000 15 H 2.193010 2.863422 2.287258 1.083037 0.000000 16 H 2.182514 2.258112 2.864675 1.083159 1.742963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6841846 3.0672114 2.1249743 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0134883047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.675922737 A.U. after 10 cycles Convg = 0.4945D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-05 9.08D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-10 4.98D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-15 1.47D-08. Inverted reduced A of dimension 315 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 -0.005285999 -0.001137918 0.000096937 2 1 -0.000731369 -0.000146489 -0.000001191 3 1 -0.000532943 -0.000148321 -0.000004459 4 6 0.005288530 -0.001137365 0.000081022 5 1 0.000533336 -0.000149068 -0.000006521 6 1 0.000731463 -0.000145506 -0.000002593 7 6 -0.000509667 0.000411900 -0.000357276 8 1 0.000215591 0.000072314 -0.000029845 9 6 0.000509474 0.000407647 -0.000359303 10 1 -0.000215629 0.000070756 -0.000029952 11 6 0.000077058 0.000788180 0.000211079 12 1 0.000007103 0.000116775 0.000017108 13 1 0.000007241 0.000039299 0.000065662 14 6 -0.000079153 0.000797624 0.000229723 15 1 -0.000005776 0.000039413 0.000070517 16 1 -0.000009261 0.000120758 0.000019091 ------------------------------------------------------------------- Cartesian Forces: Max 0.005288530 RMS 0.001144420 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 6.68298 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635420 1.162453 0.198505 2 1 0 -1.419075 1.278824 1.244688 3 1 0 -2.033292 2.024525 -0.302078 4 6 0 1.636201 1.161846 0.197098 5 1 0 2.034552 2.023237 -0.304275 6 1 0 1.420090 1.279243 1.243211 7 6 0 -1.408557 0.033059 -0.435673 8 1 0 -1.617260 -0.034295 -1.489016 9 6 0 1.408510 0.032029 -0.436040 10 1 0 1.616985 -0.036491 -1.489355 11 6 0 -0.794899 -1.189028 0.205259 12 1 0 -1.129790 -1.256475 1.233140 13 1 0 -1.143348 -2.079765 -0.303001 14 6 0 0.794169 -1.188926 0.206321 15 1 0 1.143352 -2.080643 -0.299730 16 1 0 1.127739 -1.254286 1.234764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074638 0.000000 3 H 1.073338 1.823682 0.000000 4 C 3.271622 3.232002 3.802442 0.000000 5 H 3.802950 3.857587 4.067844 1.073337 0.000000 6 H 3.231283 2.839165 3.856061 1.074634 1.823679 7 C 1.314983 2.091806 2.091430 3.308339 3.979079 8 H 2.068879 3.039193 2.412601 3.854704 4.355775 9 C 3.308476 3.517752 3.979194 1.314988 2.091459 10 H 3.855448 4.292167 4.356826 2.068938 2.412727 11 C 2.497195 2.749600 3.481082 3.381851 4.310923 12 H 2.679056 2.551776 3.733386 3.817376 4.809700 13 H 3.317472 3.708300 4.199667 4.299307 5.189767 14 C 3.381116 3.473678 4.310368 2.497045 3.480984 15 H 4.299707 4.498585 5.190710 3.317148 4.199534 16 H 3.814382 3.592075 4.806724 2.678242 3.732708 6 7 8 9 10 6 H 0.000000 7 C 3.517508 0.000000 8 H 4.291379 1.075930 0.000000 9 C 2.091784 2.817066 3.204440 0.000000 10 H 3.039217 3.204526 3.234245 1.075931 0.000000 11 C 3.475036 1.510253 2.209130 2.599471 3.165002 12 H 3.596088 2.127333 3.023489 3.299904 4.055257 13 H 4.499436 2.133533 2.411467 3.315019 3.633435 14 C 2.749322 2.599500 3.165806 1.510223 2.209174 15 H 3.707570 3.316391 3.636333 2.133605 2.412073 16 H 2.550355 3.298547 4.054920 2.127211 3.023775 11 12 13 14 15 11 C 0.000000 12 H 1.083162 0.000000 13 H 1.083125 1.742906 0.000000 14 C 1.589068 2.181865 2.192482 0.000000 15 H 2.192443 2.862886 2.286703 1.083132 0.000000 16 H 2.181897 2.257530 2.864258 1.083160 1.742923 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7071562 3.0189954 2.1084912 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6676073129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676649121 A.U. after 10 cycles Convg = 0.3858D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+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= 5.59D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 9.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-10 4.80D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-15 1.45D-08. Inverted reduced A of dimension 316 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 -0.004711341 -0.001127844 0.000065574 2 1 -0.000698238 -0.000164715 -0.000033031 3 1 -0.000453788 -0.000125992 -0.000012764 4 6 0.004713877 -0.001126384 0.000048242 5 1 0.000454287 -0.000126811 -0.000015049 6 1 0.000698147 -0.000163460 -0.000034408 7 6 -0.000282249 0.000462722 -0.000328798 8 1 0.000251518 0.000094578 -0.000000538 9 6 0.000282575 0.000457892 -0.000330380 10 1 -0.000251316 0.000092794 -0.000000745 11 6 0.000064265 0.000710690 0.000228645 12 1 0.000003139 0.000108816 0.000016814 13 1 0.000004316 0.000036842 0.000061529 14 6 -0.000066865 0.000720786 0.000249147 15 1 -0.000002754 0.000037012 0.000066812 16 1 -0.000005571 0.000113073 0.000018947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004713877 RMS 0.001026411 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 6.97360 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660945 1.157227 0.199107 2 1 0 -1.463376 1.269852 1.249520 3 1 0 -2.061643 2.017088 -0.303010 4 6 0 1.661740 1.156630 0.197597 5 1 0 2.062945 2.015754 -0.305375 6 1 0 1.464384 1.270366 1.247926 7 6 0 -1.409240 0.034597 -0.437872 8 1 0 -1.600105 -0.029395 -1.494875 9 6 0 1.409196 0.033539 -0.438247 10 1 0 1.599848 -0.031721 -1.495212 11 6 0 -0.794534 -1.185189 0.206563 12 1 0 -1.129776 -1.249442 1.234532 13 1 0 -1.143171 -2.077431 -0.299127 14 6 0 0.793786 -1.185027 0.207746 15 1 0 1.143292 -2.078322 -0.295497 16 1 0 1.127558 -1.246959 1.236333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074749 0.000000 3 H 1.073332 1.823906 0.000000 4 C 3.322685 3.299349 3.854163 0.000000 5 H 3.854728 3.925431 4.124589 1.073332 0.000000 6 H 3.298560 2.927760 3.923756 1.074745 1.823903 7 C 1.315064 2.091907 2.091432 3.330720 3.999826 8 H 2.069141 3.039480 2.412809 3.861443 4.360674 9 C 3.330864 3.553688 3.999935 1.315070 2.091464 10 H 3.862264 4.314045 4.361821 2.069205 2.412949 11 C 2.497526 2.749970 3.481351 3.393740 4.321261 12 H 2.673257 2.541330 3.728623 3.828443 4.819365 13 H 3.313508 3.702045 4.196271 4.309688 5.199364 14 C 3.392924 3.493781 4.320635 2.497359 3.481244 15 H 4.310122 4.515757 5.200389 3.313132 4.196108 16 H 3.825140 3.612125 4.816075 2.672370 3.727882 6 7 8 9 10 6 H 0.000000 7 C 3.553415 0.000000 8 H 4.313169 1.076002 0.000000 9 C 2.091882 2.818436 3.190033 0.000000 10 H 3.039505 3.190138 3.199954 1.076003 0.000000 11 C 3.495268 1.510311 2.209003 2.599519 3.155882 12 H 3.616528 2.126921 3.026448 3.300092 4.047863 13 H 4.516687 2.133239 2.415172 3.315136 3.624873 14 C 2.749661 2.599544 3.156757 1.510278 2.209053 15 H 3.701212 3.316643 3.628062 2.133317 2.415851 16 H 2.539786 3.298590 4.047481 2.126785 3.026748 11 12 13 14 15 11 C 0.000000 12 H 1.083160 0.000000 13 H 1.083220 1.742944 0.000000 14 C 1.588320 2.181405 2.192055 0.000000 15 H 2.192012 2.862668 2.286465 1.083228 0.000000 16 H 2.181440 2.257336 2.864181 1.083158 1.742962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7311135 2.9735442 2.0931087 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3538853046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.677309950 A.U. after 10 cycles Convg = 0.2837D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 4.45D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-15 1.43D-08. Inverted reduced A of dimension 316 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 -0.004227972 -0.001115368 0.000035452 2 1 -0.000665892 -0.000179339 -0.000069179 3 1 -0.000390297 -0.000108237 -0.000017758 4 6 0.004230377 -0.001113017 0.000016438 5 1 0.000390905 -0.000109150 -0.000020308 6 1 0.000665546 -0.000177774 -0.000070432 7 6 -0.000102302 0.000507328 -0.000296403 8 1 0.000276362 0.000113243 0.000033755 9 6 0.000103299 0.000501658 -0.000297617 10 1 -0.000275856 0.000111169 0.000033323 11 6 0.000056590 0.000641680 0.000238547 12 1 -0.000000361 0.000100456 0.000015970 13 1 0.000002236 0.000034814 0.000056526 14 6 -0.000059704 0.000652481 0.000261111 15 1 -0.000000558 0.000035031 0.000062292 16 1 -0.000002374 0.000105027 0.000018284 ------------------------------------------------------------------- Cartesian Forces: Max 0.004230377 RMS 0.000929075 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 7.26422 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686092 1.151699 0.199527 2 1 0 -1.509214 1.259540 1.254212 3 1 0 -2.088293 2.009831 -0.304336 4 6 0 1.686901 1.151117 0.197895 5 1 0 2.089650 2.008443 -0.306901 6 1 0 1.510197 1.260182 1.252479 7 6 0 -1.408980 0.036455 -0.440012 8 1 0 -1.580127 -0.023187 -1.500709 9 6 0 1.408944 0.035360 -0.440394 10 1 0 1.579913 -0.025678 -1.501041 11 6 0 -0.794177 -1.181395 0.208024 12 1 0 -1.129972 -1.242421 1.236004 13 1 0 -1.143116 -2.074971 -0.295306 14 6 0 0.793407 -1.181164 0.209352 15 1 0 1.143374 -2.075880 -0.291250 16 1 0 1.127551 -1.239592 1.238019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074838 0.000000 3 H 1.073329 1.824100 0.000000 4 C 3.372993 3.367894 3.904064 0.000000 5 H 3.904703 3.993715 4.177945 1.073329 0.000000 6 H 3.367008 3.019412 3.991840 1.074833 1.824096 7 C 1.315131 2.091980 2.091432 3.351698 4.018317 8 H 2.069393 3.039738 2.413028 3.864934 4.361188 9 C 3.351859 3.589702 4.018423 1.315138 2.091468 10 H 3.865868 4.334272 4.362469 2.069464 2.413183 11 C 2.497781 2.750264 3.481548 3.405358 4.330898 12 H 2.667464 2.530606 3.724000 3.839462 4.828524 13 H 3.309242 3.695131 4.192738 4.319709 5.208184 14 C 3.404447 3.514376 4.330188 2.497598 3.481430 15 H 4.320186 4.533178 5.209307 3.308805 4.192538 16 H 3.835795 3.632968 4.824859 2.666499 3.723190 6 7 8 9 10 6 H 0.000000 7 C 3.589378 0.000000 8 H 4.333265 1.076070 0.000000 9 C 2.091951 2.817925 3.172104 0.000000 10 H 3.039765 3.172243 3.160040 1.076071 0.000000 11 C 3.516010 1.510328 2.208830 2.598977 3.145296 12 H 3.637827 2.126593 3.029649 3.299868 4.039227 13 H 4.534198 2.133012 2.419461 3.314749 3.615008 14 C 2.749922 2.598996 3.146249 1.510293 2.208887 15 H 3.694180 3.316414 3.618535 2.133097 2.420224 16 H 2.528932 3.298192 4.038786 2.126441 3.029961 11 12 13 14 15 11 C 0.000000 12 H 1.083155 0.000000 13 H 1.083317 1.743049 0.000000 14 C 1.587585 2.181090 2.191733 0.000000 15 H 2.191685 2.862736 2.286494 1.083326 0.000000 16 H 2.181127 2.257525 2.864414 1.083153 1.743069 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7561171 2.9306808 2.0787036 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0705850061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.677916329 A.U. after 10 cycles Convg = 0.2537D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+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= 5.43D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 8.49D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 6.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-10 4.39D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-15 1.40D-08. Inverted reduced A of dimension 316 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 -0.003821012 -0.001099503 0.000006377 2 1 -0.000632533 -0.000189918 -0.000106107 3 1 -0.000340025 -0.000094603 -0.000020102 4 6 0.003823129 -0.001096246 -0.000014614 5 1 0.000340742 -0.000095628 -0.000022970 6 1 0.000631864 -0.000187992 -0.000107102 7 6 0.000028405 0.000543816 -0.000259425 8 1 0.000289333 0.000127703 0.000069498 9 6 -0.000026561 0.000536975 -0.000260353 10 1 -0.000288458 0.000125264 0.000068679 11 6 0.000051876 0.000581702 0.000240635 12 1 -0.000003279 0.000091813 0.000014730 13 1 0.000000931 0.000033188 0.000050823 14 6 -0.000055509 0.000593256 0.000265524 15 1 0.000000886 0.000033434 0.000057138 16 1 0.000000210 0.000096741 0.000017269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823129 RMS 0.000848426 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 7.55486 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710883 1.145899 0.199741 2 1 0 -1.556194 1.248032 1.258541 3 1 0 -2.113556 2.002712 -0.305986 4 6 0 1.711704 1.145339 0.197963 5 1 0 2.114981 2.001259 -0.308793 6 1 0 1.557127 1.248839 1.256641 7 6 0 -1.407935 0.038617 -0.442021 8 1 0 -1.557926 -0.015785 -1.506259 9 6 0 1.407915 0.037475 -0.442409 10 1 0 1.557785 -0.018485 -1.506584 11 6 0 -0.793822 -1.177651 0.209601 12 1 0 -1.130364 -1.235533 1.237511 13 1 0 -1.143146 -2.072367 -0.291644 14 6 0 0.793024 -1.177339 0.211102 15 1 0 1.143567 -2.073299 -0.287082 16 1 0 1.127698 -1.232297 1.239780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074903 0.000000 3 H 1.073328 1.824264 0.000000 4 C 3.422588 3.437227 3.952426 0.000000 5 H 3.953161 4.062193 4.228538 1.073328 0.000000 6 H 3.436208 3.113321 4.060054 1.074897 1.824259 7 C 1.315183 2.092026 2.091428 3.371433 4.034928 8 H 2.069623 3.039959 2.413235 3.865625 4.358054 9 C 3.371626 3.625551 4.035037 1.315190 2.091468 10 H 3.866720 4.352797 4.359520 2.069700 2.413407 11 C 2.497996 2.750532 3.481700 3.416735 4.339969 12 H 2.661801 2.519894 3.719580 3.850527 4.837369 13 H 3.304696 3.687646 4.189053 4.329378 5.216331 14 C 3.415716 3.535305 4.339160 2.497795 3.481572 15 H 4.329910 4.550703 5.217573 3.304191 4.188811 16 H 3.846432 3.654540 4.833260 2.660751 3.718694 6 7 8 9 10 6 H 0.000000 7 C 3.625145 0.000000 8 H 4.351602 1.076132 0.000000 9 C 2.091993 2.815850 3.151321 0.000000 10 H 3.039987 3.151516 3.115712 1.076132 0.000000 11 C 3.537104 1.510316 2.208611 2.597940 3.133530 12 H 3.659928 2.126342 3.032963 3.299324 4.029566 13 H 4.551820 2.132834 2.424224 3.313922 3.604101 14 C 2.750153 2.597949 3.134566 1.510279 2.208676 15 H 3.686558 3.315774 3.608022 2.132927 2.425082 16 H 2.518080 3.297440 4.029046 2.126171 3.033287 11 12 13 14 15 11 C 0.000000 12 H 1.083148 0.000000 13 H 1.083416 1.743206 0.000000 14 C 1.586846 2.180899 2.191480 0.000000 15 H 2.191427 2.863040 2.286718 1.083426 0.000000 16 H 2.180939 2.258065 2.864910 1.083146 1.743228 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7822790 2.8900732 2.0650813 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8140464877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678476344 A.U. after 10 cycles Convg = 0.2623D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 8.58D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 4.16D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-15 1.38D-08. Inverted reduced A of dimension 315 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 -0.003475470 -0.001079643 -0.000021592 2 1 -0.000596866 -0.000196236 -0.000140420 3 1 -0.000300640 -0.000084388 -0.000020656 4 6 0.003477130 -0.001075426 -0.000044892 5 1 0.000301462 -0.000085546 -0.000023907 6 1 0.000595813 -0.000193887 -0.000140995 7 6 0.000112120 0.000571186 -0.000217858 8 1 0.000290597 0.000137699 0.000103150 9 6 -0.000109241 0.000562772 -0.000218598 10 1 -0.000289297 0.000134803 0.000101755 11 6 0.000048594 0.000530429 0.000235463 12 1 -0.000005547 0.000083009 0.000013240 13 1 0.000000298 0.000031913 0.000044635 14 6 -0.000052749 0.000542798 0.000263027 15 1 0.000001688 0.000032161 0.000051584 16 1 0.000002109 0.000088354 0.000016065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477130 RMS 0.000780414 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 7.84552 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735379 1.139852 0.199734 2 1 0 -1.603933 1.235489 1.262318 3 1 0 -2.137802 1.995662 -0.307888 4 6 0 1.736207 1.139321 0.197782 5 1 0 2.139309 1.994130 -0.310985 6 1 0 1.604779 1.236508 1.260221 7 6 0 -1.406307 0.041061 -0.443837 8 1 0 -1.534177 -0.007334 -1.511300 9 6 0 1.406313 0.039857 -0.444233 10 1 0 1.534151 -0.010300 -1.511618 11 6 0 -0.793465 -1.173947 0.211247 12 1 0 -1.130929 -1.228874 1.239008 13 1 0 -1.143222 -2.069602 -0.288232 14 6 0 0.792632 -1.173542 0.212956 15 1 0 1.143832 -2.070566 -0.283065 16 1 0 1.127967 -1.225159 1.241583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074947 0.000000 3 H 1.073329 1.824397 0.000000 4 C 3.471587 3.506996 3.999621 0.000000 5 H 4.000479 4.130700 4.277113 1.073328 0.000000 6 H 3.505800 3.208713 4.128219 1.074939 1.824391 7 C 1.315223 2.092052 2.091418 3.390169 4.050127 8 H 2.069820 3.040137 2.413412 3.864090 4.352139 9 C 3.390415 3.661070 4.050249 1.315231 2.091463 10 H 3.865410 4.369700 4.353859 2.069903 2.413602 11 C 2.498200 2.750817 3.481834 3.427919 4.348632 12 H 2.656372 2.509455 3.715415 3.861731 4.846101 13 H 3.299902 3.679686 4.185206 4.338721 5.223930 14 C 3.426778 3.556419 4.347709 2.497978 3.481694 15 H 4.339324 4.568197 5.225318 3.299317 4.184914 16 H 3.857133 3.676751 4.841467 2.655229 3.714445 6 7 8 9 10 6 H 0.000000 7 C 3.660540 0.000000 8 H 4.368239 1.076182 0.000000 9 C 2.092014 2.812621 3.128473 0.000000 10 H 3.040165 3.128752 3.068329 1.076182 0.000000 11 C 3.558400 1.510284 2.208349 2.596536 3.120918 12 H 3.682752 2.126155 3.036274 3.298572 4.019143 13 H 4.569418 2.132680 2.429339 3.312746 3.592453 14 C 2.750397 2.596531 3.122041 1.510245 2.208424 15 H 3.678443 3.314820 3.596834 2.132782 2.430306 16 H 2.507489 3.296438 4.018516 2.125963 3.036607 11 12 13 14 15 11 C 0.000000 12 H 1.083140 0.000000 13 H 1.083516 1.743398 0.000000 14 C 1.586098 2.180810 2.191265 0.000000 15 H 2.191207 2.863510 2.287060 1.083527 0.000000 16 H 2.180852 2.258901 2.865609 1.083137 1.743421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8097503 2.8512924 2.0520062 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5793041876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678995435 A.U. after 10 cycles Convg = 0.2723D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+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= 5.27D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-05 8.70D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.95D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-15 1.36D-08. Inverted reduced A of dimension 315 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 -0.003177213 -0.001055569 -0.000048034 2 1 -0.000558245 -0.000198388 -0.000169528 3 1 -0.000269942 -0.000076805 -0.000020222 4 6 0.003178252 -0.001050288 -0.000074029 5 1 0.000270860 -0.000078125 -0.000023929 6 1 0.000556759 -0.000195537 -0.000169497 7 6 0.000153789 0.000589195 -0.000172599 8 1 0.000281225 0.000143328 0.000131956 9 6 -0.000149678 0.000578730 -0.000173272 10 1 -0.000279456 0.000139867 0.000129771 11 6 0.000045719 0.000487008 0.000224057 12 1 -0.000007156 0.000074200 0.000011619 13 1 0.000000214 0.000030915 0.000038213 14 6 -0.000050406 0.000500292 0.000254772 15 1 0.000001978 0.000031132 0.000045912 16 1 0.000003300 0.000080045 0.000014810 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178252 RMS 0.000721421 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 8.13619 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759664 1.133577 0.199502 2 1 0 -1.652082 1.222072 1.265408 3 1 0 -2.161418 1.988602 -0.309971 4 6 0 1.760493 1.133083 0.197342 5 1 0 2.163024 1.986973 -0.313420 6 1 0 1.652797 1.223362 1.263077 7 6 0 -1.404322 0.043757 -0.445414 8 1 0 -1.509560 0.002002 -1.515662 9 6 0 1.404368 0.042472 -0.445819 10 1 0 1.509702 -0.001301 -1.515976 11 6 0 -0.793106 -1.170261 0.212918 12 1 0 -1.131639 -1.222515 1.240457 13 1 0 -1.143299 -2.066659 -0.285141 14 6 0 0.792233 -1.169748 0.214877 15 1 0 1.144135 -2.067668 -0.279245 16 1 0 1.128318 -1.218230 1.243402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074970 0.000000 3 H 1.073330 1.824502 0.000000 4 C 3.520157 3.576920 4.046068 0.000000 5 H 4.047079 4.199143 4.324443 1.073329 0.000000 6 H 3.575491 3.304880 4.196225 1.074961 1.824494 7 C 1.315254 2.092062 2.091402 3.408199 4.064414 8 H 2.069976 3.040269 2.413543 3.860955 4.344349 9 C 3.408525 3.696166 4.064567 1.315262 2.091452 10 H 3.862585 4.385159 4.346411 2.070068 2.413753 11 C 2.498416 2.751151 3.481969 3.438969 4.357048 12 H 2.651258 2.499498 3.711542 3.873159 4.854909 13 H 3.294889 3.671351 4.181187 4.347775 5.231109 14 C 3.437690 3.577582 4.355995 2.498172 3.481817 15 H 4.348473 4.585540 5.232682 3.294213 4.180839 16 H 3.867966 3.699485 4.849650 2.650011 3.710476 6 7 8 9 10 6 H 0.000000 7 C 3.695455 0.000000 8 H 4.383334 1.076220 0.000000 9 C 2.092019 2.808690 3.104380 0.000000 10 H 3.040298 3.104781 3.019264 1.076219 0.000000 11 C 3.579764 1.510241 2.208053 2.594908 3.107807 12 H 3.706198 2.126021 3.039483 3.297734 4.008237 13 H 4.586869 2.132529 2.434685 3.311323 3.580373 14 C 2.750685 2.594886 3.109022 1.510200 2.208139 15 H 3.669929 3.313663 3.585298 2.132642 2.435778 16 H 2.497366 3.295296 4.007469 2.125803 3.039824 11 12 13 14 15 11 C 0.000000 12 H 1.083131 0.000000 13 H 1.083617 1.743607 0.000000 14 C 1.585340 2.180798 2.191062 0.000000 15 H 2.190997 2.864075 2.287442 1.083630 0.000000 16 H 2.180842 2.259963 2.866447 1.083128 1.743631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8387051 2.8138748 2.0392339 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3607908276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679477009 A.U. after 10 cycles Convg = 0.2818D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 5.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 3.93D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-15 1.33D-08. Inverted reduced A of dimension 315 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 -0.002913782 -0.001027281 -0.000072218 2 1 -0.000516654 -0.000196732 -0.000191852 3 1 -0.000245888 -0.000071135 -0.000019389 4 6 0.002914053 -0.001020765 -0.000101382 5 1 0.000246891 -0.000072657 -0.000023637 6 1 0.000514700 -0.000193281 -0.000191007 7 6 0.000159999 0.000598108 -0.000125329 8 1 0.000262980 0.000144975 0.000154232 9 6 -0.000154452 0.000585017 -0.000126080 10 1 -0.000260707 0.000140817 0.000151017 11 6 0.000042633 0.000450314 0.000207673 12 1 -0.000008141 0.000065559 0.000009951 13 1 0.000000553 0.000030106 0.000031806 14 6 -0.000047882 0.000464681 0.000242192 15 1 0.000001896 0.000030253 0.000040416 16 1 0.000003801 0.000072023 0.000013607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914053 RMS 0.000668534 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 8.42687 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.783830 1.127086 0.199055 2 1 0 -1.700335 1.207927 1.267730 3 1 0 -2.184771 1.981448 -0.312170 4 6 0 1.784652 1.126640 0.196642 5 1 0 2.186494 1.979698 -0.316050 6 1 0 1.700857 1.209563 1.265124 7 6 0 -1.402200 0.046676 -0.446721 8 1 0 -1.484716 0.012067 -1.519237 9 6 0 1.402304 0.045282 -0.447138 10 1 0 1.485093 0.008329 -1.519553 11 6 0 -0.792751 -1.166564 0.214571 12 1 0 -1.132463 -1.216498 1.241827 13 1 0 -1.143339 -2.063525 -0.282419 14 6 0 0.791827 -1.165924 0.216835 15 1 0 1.144445 -2.064597 -0.275635 16 1 0 1.128705 -1.211526 1.245223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074976 0.000000 3 H 1.073331 1.824582 0.000000 4 C 3.568482 3.646775 4.092176 0.000000 5 H 4.093379 4.267485 4.371267 1.073331 0.000000 6 H 3.645044 3.401193 4.264009 1.074965 1.824572 7 C 1.315277 2.092064 2.091379 3.425823 4.078281 8 H 2.070088 3.040355 2.413618 3.856849 4.335552 9 C 3.426268 3.730802 4.078488 1.315286 2.091436 10 H 3.858898 4.399425 4.338073 2.070189 2.413852 11 C 2.498662 2.751556 3.482120 3.449943 4.365366 12 H 2.646514 2.490177 3.707980 3.884876 4.863962 13 H 3.289688 3.662732 4.176994 4.356579 5.237993 14 C 3.448510 3.598669 4.364165 2.498391 3.481953 15 H 4.357404 4.602626 5.239799 3.288906 4.176580 16 H 3.878973 3.722596 4.857950 2.645147 3.706804 6 7 8 9 10 6 H 0.000000 7 C 3.729837 0.000000 8 H 4.397106 1.076243 0.000000 9 C 2.092014 2.804505 3.079835 0.000000 10 H 3.040385 3.080407 2.969812 1.076241 0.000000 11 C 3.601072 1.510194 2.207731 2.593202 3.094533 12 H 3.730150 2.125925 3.042520 3.296928 3.997127 13 H 4.604068 2.132358 2.440152 3.309758 3.568156 14 C 2.751033 2.593157 3.095846 1.510153 2.207834 15 H 3.661100 3.312423 3.573733 2.132485 2.441392 16 H 2.487855 3.294120 3.996172 2.125678 3.042868 11 12 13 14 15 11 C 0.000000 12 H 1.083122 0.000000 13 H 1.083720 1.743817 0.000000 14 C 1.584580 2.180839 2.190847 0.000000 15 H 2.190774 2.864659 2.287794 1.083734 0.000000 16 H 2.180884 2.261176 2.867363 1.083119 1.743843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8693236 2.7773758 2.0265367 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1529403849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.679923075 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+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= 5.10D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 5.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 3.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-15 1.31D-08. Inverted reduced A of dimension 315 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 -0.002674870 -0.000994857 -0.000093276 2 1 -0.000472603 -0.000191798 -0.000206730 3 1 -0.000226621 -0.000066789 -0.000018499 4 6 0.002674261 -0.000986849 -0.000126223 5 1 0.000227699 -0.000068573 -0.000023394 6 1 0.000470158 -0.000187620 -0.000204831 7 6 0.000138275 0.000598525 -0.000078182 8 1 0.000238056 0.000143206 0.000169294 9 6 -0.000131080 0.000582109 -0.000079175 10 1 -0.000235254 0.000138186 0.000164775 11 6 0.000039012 0.000419088 0.000187599 12 1 -0.000008586 0.000057250 0.000008278 13 1 0.000001198 0.000029391 0.000025626 14 6 -0.000044888 0.000434807 0.000226834 15 1 0.000001577 0.000029425 0.000035370 16 1 0.000003666 0.000064499 0.000012534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674870 RMS 0.000619621 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 8.71756 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807963 1.120386 0.198411 2 1 0 -1.748420 1.193178 1.269258 3 1 0 -2.208184 1.974120 -0.314428 4 6 0 1.808766 1.120000 0.195690 5 1 0 2.210046 1.972218 -0.318839 6 1 0 1.748672 1.195260 1.266322 7 6 0 -1.400149 0.049787 -0.447741 8 1 0 -1.460213 0.022714 -1.521974 9 6 0 1.400335 0.048248 -0.448177 10 1 0 1.460914 0.018412 -1.522305 11 6 0 -0.792403 -1.162824 0.216167 12 1 0 -1.133377 -1.210844 1.243087 13 1 0 -1.143302 -2.060188 -0.280101 14 6 0 0.791419 -1.162033 0.218810 15 1 0 1.144738 -2.061348 -0.272214 16 1 0 1.129076 -1.205027 1.247045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074969 0.000000 3 H 1.073333 1.824641 0.000000 4 C 3.616730 3.716379 4.138312 0.000000 5 H 4.139754 4.335713 4.418232 1.073332 0.000000 6 H 3.714255 3.497094 4.331524 1.074955 1.824627 7 C 1.315297 2.092062 2.091351 3.443326 4.092171 8 H 2.070154 3.040399 2.413631 3.852353 4.326534 9 C 3.443941 3.764984 4.092467 1.315307 2.091416 10 H 3.854966 4.412791 4.329670 2.070266 2.413895 11 C 2.498944 2.752038 3.482296 3.460893 4.373719 12 H 2.642167 2.481589 3.704735 3.896932 4.873395 13 H 3.284325 3.653912 4.172624 4.365165 5.244687 14 C 3.459283 3.619564 4.372347 2.498640 3.482111 15 H 4.366161 4.619356 5.246797 3.283419 4.172135 16 H 3.890164 3.745913 4.866465 2.640658 3.703427 6 7 8 9 10 6 H 0.000000 7 C 3.763668 0.000000 8 H 4.409807 1.076252 0.000000 9 C 2.092004 2.800485 3.055557 0.000000 10 H 3.040430 3.056363 2.921130 1.076249 0.000000 11 C 3.622216 1.510151 2.207398 2.591553 3.081402 12 H 3.754475 2.125855 3.045333 3.296268 3.986077 13 H 4.620917 2.132151 2.445642 3.308147 3.556064 14 C 2.751444 2.591481 3.082824 1.510109 2.207522 15 H 3.652030 3.311217 3.562441 2.132296 2.447059 16 H 2.479042 3.292999 3.984876 2.125572 3.045689 11 12 13 14 15 11 C 0.000000 12 H 1.083113 0.000000 13 H 1.083824 1.744014 0.000000 14 C 1.583825 2.180910 2.190603 0.000000 15 H 2.190521 2.865189 2.288054 1.083839 0.000000 16 H 2.180957 2.262464 2.868305 1.083111 1.744041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9017766 2.7414071 2.0137213 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9506326004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680334817 A.U. after 10 cycles Convg = 0.2874D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.25D+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= 5.01D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.89D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-15 1.30D-08. Inverted reduced A of dimension 315 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 -0.002452485 -0.000958429 -0.000110377 2 1 -0.000426991 -0.000184214 -0.000214242 3 1 -0.000210505 -0.000063324 -0.000017681 4 6 0.002450929 -0.000948549 -0.000147948 5 1 0.000211653 -0.000065453 -0.000023356 6 1 0.000424036 -0.000179138 -0.000211003 7 6 0.000096639 0.000591330 -0.000033369 8 1 0.000208851 0.000138698 0.000177283 9 6 -0.000087563 0.000570707 -0.000034791 10 1 -0.000205495 0.000132602 0.000171127 11 6 0.000034746 0.000391987 0.000165027 12 1 -0.000008611 0.000049395 0.000006614 13 1 0.000002046 0.000028686 0.000019814 14 6 -0.000041374 0.000409475 0.000210250 15 1 0.000001148 0.000028560 0.000031006 16 1 0.000002976 0.000057668 0.000011647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452485 RMS 0.000573254 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 9.00824 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832133 1.113477 0.197599 2 1 0 -1.796104 1.177926 1.270012 3 1 0 -2.231916 1.966548 -0.316686 4 6 0 1.832899 1.113169 0.194494 5 1 0 2.233945 1.964453 -0.321765 6 1 0 1.795982 1.180589 1.266677 7 6 0 -1.398347 0.053066 -0.448476 8 1 0 -1.436526 0.033822 -1.523873 9 6 0 1.398646 0.051329 -0.448938 10 1 0 1.437665 0.028780 -1.524237 11 6 0 -0.792071 -1.159008 0.217670 12 1 0 -1.134363 -1.205563 1.244211 13 1 0 -1.143152 -2.056638 -0.278215 14 6 0 0.791012 -1.158034 0.220791 15 1 0 1.145002 -2.057923 -0.268931 16 1 0 1.129377 -1.198683 1.248881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074951 0.000000 3 H 1.073334 1.824682 0.000000 4 C 3.665033 3.785577 4.184768 0.000000 5 H 4.186513 4.403825 4.465865 1.073334 0.000000 6 H 3.782941 3.592088 4.398719 1.074934 1.824665 7 C 1.315315 2.092061 2.091320 3.460951 4.106459 8 H 2.070176 3.040405 2.413582 3.847976 4.317958 9 C 3.461806 3.798741 4.106889 1.315327 2.091396 10 H 3.851346 4.425565 4.321915 2.070302 2.413883 11 C 2.499264 2.752593 3.482498 3.471858 4.382211 12 H 2.638224 2.473780 3.701798 3.909357 4.883317 13 H 3.278829 3.644963 4.168083 4.373559 5.251272 14 C 3.470041 3.640157 4.380638 2.498917 3.482290 15 H 4.374786 4.635641 5.253782 3.277772 4.167505 16 H 3.901514 3.769238 4.875241 2.636539 3.700328 6 7 8 9 10 6 H 0.000000 7 C 3.796945 0.000000 8 H 4.421691 1.076247 0.000000 9 C 2.091993 2.796994 3.032160 0.000000 10 H 3.040437 3.033285 2.874196 1.076243 0.000000 11 C 3.643096 1.510114 2.207066 2.590082 3.068681 12 H 3.779041 2.125799 3.047896 3.295857 3.975329 13 H 4.637331 2.131892 2.451072 3.306571 3.544313 14 C 2.751908 2.589975 3.070228 1.510071 2.207218 15 H 3.642777 3.310156 3.551699 2.132061 2.452707 16 H 2.470954 3.292003 3.973801 2.125471 3.048260 11 12 13 14 15 11 C 0.000000 12 H 1.083106 0.000000 13 H 1.083928 1.744187 0.000000 14 C 1.583086 2.180990 2.190317 0.000000 15 H 2.190223 2.865593 2.288174 1.083945 0.000000 16 H 2.181039 2.263756 2.869233 1.083103 1.744216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9362121 2.7056630 2.0006401 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7495083179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680713043 A.U. after 10 cycles Convg = 0.2829D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 5.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 3.86D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-15 1.28D-08. Inverted reduced A of dimension 315 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 -0.002240889 -0.000918238 -0.000122854 2 1 -0.000380961 -0.000174669 -0.000215090 3 1 -0.000196155 -0.000060400 -0.000016907 4 6 0.002238363 -0.000905933 -0.000166234 5 1 0.000197373 -0.000063001 -0.000023546 6 1 0.000377478 -0.000168458 -0.000210142 7 6 0.000043232 0.000577701 0.000007159 8 1 0.000177757 0.000132191 0.000178995 9 6 -0.000031986 0.000551718 0.000005106 10 1 -0.000173806 0.000124728 0.000170767 11 6 0.000029867 0.000367608 0.000140937 12 1 -0.000008372 0.000042052 0.000004938 13 1 0.000003017 0.000027927 0.000014423 14 6 -0.000037466 0.000387499 0.000193946 15 1 0.000000726 0.000027587 0.000027508 16 1 0.000001823 0.000051685 0.000010993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240889 RMS 0.000528572 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 9.29892 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856383 1.106359 0.196658 2 1 0 -1.843193 1.162241 1.270050 3 1 0 -2.256149 1.958680 -0.318886 4 6 0 1.857093 1.106154 0.193065 5 1 0 2.258385 1.956333 -0.324825 6 1 0 1.842559 1.165673 1.266223 7 6 0 -1.396934 0.056491 -0.448935 8 1 0 -1.414016 0.045300 -1.524972 9 6 0 1.397390 0.054486 -0.449436 10 1 0 1.415748 0.039269 -1.525398 11 6 0 -0.791760 -1.155092 0.219042 12 1 0 -1.135420 -1.200664 1.245165 13 1 0 -1.142854 -2.052869 -0.276795 14 6 0 0.790607 -1.153887 0.222784 15 1 0 1.145235 -2.054329 -0.265694 16 1 0 1.129546 -1.192409 1.250761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074927 0.000000 3 H 1.073336 1.824710 0.000000 4 C 3.713477 3.854239 4.231743 0.000000 5 H 4.233877 4.471817 4.514538 1.073335 0.000000 6 H 3.850929 3.685755 4.465516 1.074906 1.824688 7 C 1.315335 2.092066 2.091288 3.478886 4.121427 8 H 2.070156 3.040379 2.413474 3.844115 4.310329 9 C 3.480073 3.832118 4.122056 1.315348 2.091378 10 H 3.848506 4.438050 4.315395 2.070301 2.413824 11 C 2.499617 2.753209 3.482726 3.482863 4.390916 12 H 2.634674 2.466755 3.699154 3.922175 4.893813 13 H 3.273225 3.635951 4.163379 4.381767 5.257798 14 C 3.480797 3.660344 4.389101 2.499213 3.482487 15 H 4.383312 4.651401 5.260844 3.271980 4.162693 16 H 3.912958 3.792351 4.884270 2.632763 3.697476 6 7 8 9 10 6 H 0.000000 7 C 3.829669 0.000000 8 H 4.432978 1.076231 0.000000 9 C 2.091984 2.794324 3.010127 0.000000 10 H 3.040412 3.011685 2.829771 1.076226 0.000000 11 C 3.663629 1.510087 2.206747 2.588884 3.056577 12 H 3.803729 2.125747 3.050197 3.295785 3.965086 13 H 4.653237 2.131570 2.456377 3.305086 3.533058 14 C 2.752404 2.588736 3.058278 1.510044 2.206936 15 H 3.633379 3.309344 3.541749 2.131770 2.458289 16 H 2.463571 3.291173 3.963121 2.125361 3.050574 11 12 13 14 15 11 C 0.000000 12 H 1.083101 0.000000 13 H 1.084032 1.744326 0.000000 14 C 1.582372 2.181062 2.189982 0.000000 15 H 2.189873 2.865802 2.288116 1.084051 0.000000 16 H 2.181113 2.264988 2.870126 1.083097 1.744359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9727443 2.6699348 1.9871972 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5461951221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681058487 A.U. after 10 cycles Convg = 0.2750D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+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= 4.83D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.82D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-15 1.16D-08. Inverted reduced A of dimension 315 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 -0.002036378 -0.000874732 -0.000130244 2 1 -0.000335735 -0.000163883 -0.000210518 3 1 -0.000182473 -0.000057742 -0.000016048 4 6 0.002032903 -0.000859189 -0.000181163 5 1 0.000183773 -0.000061003 -0.000023912 6 1 0.000331692 -0.000156190 -0.000203338 7 6 -0.000014189 0.000559166 0.000041979 8 1 0.000146951 0.000124454 0.000175758 9 6 0.000027993 0.000526230 0.000039064 10 1 -0.000142338 0.000115213 0.000164845 11 6 0.000024490 0.000344519 0.000115987 12 1 -0.000008047 0.000035192 0.000003189 13 1 0.000004059 0.000027081 0.000009405 14 6 -0.000033409 0.000367753 0.000179363 15 1 0.000000413 0.000026463 0.000025019 16 1 0.000000294 0.000046669 0.000010614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036378 RMS 0.000485130 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 9.58960 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880733 1.099028 0.195635 2 1 0 -1.889547 1.146154 1.269464 3 1 0 -2.280979 1.950487 -0.320964 4 6 0 1.881359 1.098962 0.191406 5 1 0 2.283481 1.947804 -0.328034 6 1 0 1.888209 1.150627 1.265013 7 6 0 -1.396002 0.060052 -0.449139 8 1 0 -1.392909 0.057103 -1.525336 9 6 0 1.396676 0.057676 -0.449697 10 1 0 1.395451 0.049727 -1.525866 11 6 0 -0.791481 -1.151060 0.220243 12 1 0 -1.136568 -1.196172 1.245903 13 1 0 -1.142369 -2.048875 -0.275901 14 6 0 0.790204 -1.149555 0.224814 15 1 0 1.145451 -2.050582 -0.262370 16 1 0 1.129514 -1.186089 1.252736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074899 0.000000 3 H 1.073338 1.824728 0.000000 4 C 3.762094 3.922266 4.279331 0.000000 5 H 4.281977 4.539693 4.564467 1.073338 0.000000 6 H 3.918055 3.777762 4.531802 1.074872 1.824700 7 C 1.315358 2.092080 2.091257 3.497246 4.137254 8 H 2.070102 3.040327 2.413313 3.841029 4.303967 9 C 3.498897 3.865173 4.138171 1.315373 2.091366 10 H 3.846814 4.450532 4.310547 2.070271 2.413730 11 C 2.499994 2.753871 3.482974 3.493924 4.399882 12 H 2.631499 2.460492 3.696784 3.935414 4.904956 13 H 3.267540 3.626932 4.158529 4.389782 5.264277 14 C 3.491544 3.680033 4.397761 2.499513 3.482693 15 H 4.391765 4.666567 5.268056 3.266053 4.157706 16 H 3.924386 3.815018 4.893476 2.629287 3.694829 6 7 8 9 10 6 H 0.000000 7 C 3.861828 0.000000 8 H 4.443826 1.076206 0.000000 9 C 2.091980 2.792680 2.989781 0.000000 10 H 3.040362 2.991933 2.788370 1.076199 0.000000 11 C 3.683755 1.510070 2.206450 2.588029 3.045235 12 H 3.828460 2.125693 3.052242 3.296137 3.955513 13 H 4.668580 2.131177 2.461505 3.303712 3.522368 14 C 2.752902 2.587829 3.047135 1.510027 2.206690 15 H 3.623856 3.308874 3.532803 2.131421 2.463782 16 H 2.456829 3.290513 3.952952 2.125230 3.052637 11 12 13 14 15 11 C 0.000000 12 H 1.083097 0.000000 13 H 1.084137 1.744426 0.000000 14 C 1.581692 2.181111 2.189595 0.000000 15 H 2.189466 2.865749 2.287861 1.084158 0.000000 16 H 2.181167 2.266114 2.870990 1.083093 1.744463 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0114479 2.6341157 1.9733502 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3384492211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681371985 A.U. after 10 cycles Convg = 0.2661D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.24D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-15 1.18D-08. Inverted reduced A of dimension 315 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 -0.001836956 -0.000828651 -0.000132249 2 1 -0.000292436 -0.000152576 -0.000202212 3 1 -0.000168683 -0.000055101 -0.000014923 4 6 0.001832593 -0.000808650 -0.000193281 5 1 0.000170086 -0.000059313 -0.000024398 6 1 0.000287777 -0.000142887 -0.000192003 7 6 -0.000068869 0.000537597 0.000070364 8 1 0.000118196 0.000116251 0.000169295 9 6 0.000085806 0.000495391 0.000066302 10 1 -0.000112807 0.000104624 0.000154762 11 6 0.000018744 0.000321296 0.000090366 12 1 -0.000007828 0.000028686 0.000001247 13 1 0.000005166 0.000026158 0.000004597 14 6 -0.000029529 0.000349280 0.000167906 15 1 0.000000298 0.000025177 0.000023678 16 1 -0.000001557 0.000042718 0.000010548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836956 RMS 0.000442765 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 9.88028 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905179 1.091477 0.194590 2 1 0 -1.935095 1.129645 1.268366 3 1 0 -2.306418 1.941968 -0.322838 4 6 0 1.905682 1.091602 0.189505 5 1 0 2.309276 1.938822 -0.331445 6 1 0 1.932772 1.135567 1.263100 7 6 0 -1.395593 0.063755 -0.449110 8 1 0 -1.373284 0.069254 -1.525039 9 6 0 1.396573 0.060853 -0.449751 10 1 0 1.376953 0.059997 -1.525737 11 6 0 -0.791243 -1.146912 0.221216 12 1 0 -1.137865 -1.192156 1.246352 13 1 0 -1.141647 -2.044644 -0.275647 14 6 0 0.789797 -1.145001 0.226929 15 1 0 1.145689 -2.046708 -0.258763 16 1 0 1.129187 -1.179555 1.254891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074870 0.000000 3 H 1.073340 1.824740 0.000000 4 C 3.810864 3.989606 4.327517 0.000000 5 H 4.330859 4.607477 4.615703 1.073340 0.000000 6 H 3.984159 3.867875 4.597414 1.074836 1.824704 7 C 1.315386 2.092106 2.091227 3.516066 4.154008 8 H 2.070019 3.040259 2.413107 3.838812 4.298976 9 C 3.518371 3.897981 4.155340 1.315403 2.091362 10 H 3.846540 4.463274 4.307668 2.070222 2.413616 11 C 2.500390 2.754566 3.483236 3.505047 4.409128 12 H 2.628679 2.454959 3.694673 3.949133 4.916833 13 H 3.261803 3.617962 4.153552 4.397570 5.270672 14 C 3.502253 3.699141 4.406605 2.499799 3.482896 15 H 4.400174 4.681087 5.275480 3.259989 4.152550 16 H 3.935633 3.836980 4.902706 2.626052 3.692337 6 7 8 9 10 6 H 0.000000 7 C 3.893387 0.000000 8 H 4.454295 1.076174 0.000000 9 C 2.091980 2.792168 2.971266 0.000000 10 H 3.040295 2.974248 2.750252 1.076165 0.000000 11 C 3.703444 1.510063 2.206182 2.587553 3.034723 12 H 3.853231 2.125636 3.054044 3.296994 3.946729 13 H 4.683326 2.130710 2.466415 3.302422 3.512205 14 C 2.753368 2.587286 3.036894 1.510019 2.206493 15 H 3.614200 3.308837 3.525049 2.131016 2.469192 16 H 2.450634 3.289979 3.943336 2.125068 3.054467 11 12 13 14 15 11 C 0.000000 12 H 1.083096 0.000000 13 H 1.084241 1.744486 0.000000 14 C 1.581051 2.181129 2.189158 0.000000 15 H 2.188999 2.865353 2.287399 1.084265 0.000000 16 H 2.181193 2.267103 2.871866 1.083091 1.744528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0523570 2.5981962 1.9591061 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1251934596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681654545 A.U. after 10 cycles Convg = 0.2620D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.19D+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= 4.64D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 5.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-10 3.72D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 1.21D-08. Inverted reduced A of dimension 315 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 -0.001641942 -0.000781053 -0.000128569 2 1 -0.000251920 -0.000141437 -0.000192138 3 1 -0.000154346 -0.000052218 -0.000013326 4 6 0.001636779 -0.000754701 -0.000203652 5 1 0.000155878 -0.000057844 -0.000025001 6 1 0.000246554 -0.000128960 -0.000177607 7 6 -0.000115679 0.000515171 0.000092319 8 1 0.000092685 0.000108307 0.000161551 9 6 0.000136631 0.000460147 0.000086723 10 1 -0.000086338 0.000093368 0.000141897 11 6 0.000012712 0.000296559 0.000063606 12 1 -0.000007908 0.000022286 -0.000001112 13 1 0.000006401 0.000025231 -0.000000281 14 6 -0.000026201 0.000331431 0.000161067 15 1 0.000000449 0.000023766 0.000023687 16 1 -0.000003756 0.000039947 0.000010835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641942 RMS 0.000401499 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 10.17095 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929697 1.083695 0.193604 2 1 0 -1.979843 1.112629 1.266888 3 1 0 -2.332392 1.933158 -0.324386 4 6 0 1.930021 1.084094 0.187325 5 1 0 2.335751 1.929350 -0.335159 6 1 0 1.976107 1.120633 1.260513 7 6 0 -1.395691 0.067628 -0.448870 8 1 0 -1.355063 0.081864 -1.524147 9 6 0 1.397112 0.063961 -0.449633 10 1 0 1.360348 0.069893 -1.525114 11 6 0 -0.791061 -1.142670 0.221876 12 1 0 -1.139428 -1.188769 1.246384 13 1 0 -1.140614 -2.040156 -0.276256 14 6 0 0.789373 -1.140187 0.229223 15 1 0 1.146021 -2.042744 -0.254573 16 1 0 1.128432 -1.172570 1.257365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074845 0.000000 3 H 1.073343 1.824750 0.000000 4 C 3.859723 4.056267 4.376177 0.000000 5 H 4.380499 4.675248 4.668157 1.073343 0.000000 6 H 4.049070 3.955963 4.662110 1.074799 1.824702 7 C 1.315419 2.092149 2.091198 3.535295 4.171643 8 H 2.069913 3.040182 2.412859 3.837367 4.295231 9 C 3.538541 3.930645 4.173582 1.315439 2.091369 10 H 3.847880 4.476544 4.306951 2.070164 2.413501 11 C 2.500799 2.755291 3.483508 3.516243 4.418660 12 H 2.626207 2.450133 3.692819 3.963462 4.929586 13 H 3.256050 3.609107 4.148479 4.405070 5.276889 14 C 3.512871 3.717591 4.415580 2.500052 3.483083 15 H 4.408574 4.694917 5.283183 3.253774 4.147226 16 H 3.946451 3.857926 4.911699 2.622988 3.689941 6 7 8 9 10 6 H 0.000000 7 C 3.924263 0.000000 8 H 4.464311 1.076139 0.000000 9 C 2.091983 2.792806 2.954551 0.000000 10 H 3.040219 2.958725 2.715437 1.076125 0.000000 11 C 3.722705 1.510066 2.205942 2.587467 3.025036 12 H 3.878157 2.125580 3.055626 3.298460 3.938820 13 H 4.697467 2.130167 2.471070 3.301124 3.502393 14 C 2.753762 2.587109 3.027593 1.510021 2.206355 15 H 3.604370 3.309338 3.518692 2.130563 2.474559 16 H 2.444861 3.289457 3.934230 2.124862 3.056090 11 12 13 14 15 11 C 0.000000 12 H 1.083098 0.000000 13 H 1.084344 1.744504 0.000000 14 C 1.580453 2.181112 2.188676 0.000000 15 H 2.188474 2.864510 2.286738 1.084373 0.000000 16 H 2.181189 2.267944 2.872850 1.083091 1.744554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0954666 2.5622500 1.9445141 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9064373112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681907355 A.U. after 10 cycles Convg = 0.2745D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.17D+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= 4.55D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-05 9.21D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.67D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-15 1.21D-08. Inverted reduced A of dimension 315 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 -0.001451559 -0.000733317 -0.000118579 2 1 -0.000214683 -0.000131113 -0.000182371 3 1 -0.000139330 -0.000048808 -0.000011017 4 6 0.001445729 -0.000697551 -0.000213935 5 1 0.000141018 -0.000056610 -0.000025823 6 1 0.000208479 -0.000114585 -0.000161301 7 6 -0.000151452 0.000494327 0.000108476 8 1 0.000071001 0.000101303 0.000154548 9 6 0.000177821 0.000420791 0.000100758 10 1 -0.000063419 0.000081576 0.000127239 11 6 0.000006346 0.000268924 0.000034307 12 1 -0.000008479 0.000015597 -0.000004321 13 1 0.000007942 0.000024498 -0.000005645 14 6 -0.000023850 0.000314041 0.000160737 15 1 0.000000910 0.000022355 0.000025437 16 1 -0.000006475 0.000038572 0.000011489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451559 RMS 0.000361493 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 10.46162 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954245 1.075663 0.192794 2 1 0 -2.023882 1.094918 1.265188 3 1 0 -2.358743 1.924140 -0.325412 4 6 0 1.954302 1.076471 0.184778 5 1 0 2.362847 1.919342 -0.339370 6 1 0 2.018046 1.106039 1.257239 7 6 0 -1.396223 0.071737 -0.448431 8 1 0 -1.338019 0.095180 -1.522703 9 6 0 1.398304 0.066917 -0.449380 10 1 0 1.345706 0.079139 -1.524106 11 6 0 -0.790956 -1.138391 0.222072 12 1 0 -1.141474 -1.186323 1.245768 13 1 0 -1.139140 -2.035366 -0.278158 14 6 0 0.788908 -1.135058 0.231857 15 1 0 1.146575 -2.038750 -0.249305 16 1 0 1.127021 -1.164753 1.260394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074825 0.000000 3 H 1.073345 1.824760 0.000000 4 C 3.908556 4.122326 4.425065 0.000000 5 H 4.430833 4.743171 4.721613 1.073346 0.000000 6 H 4.112550 4.041951 4.725501 1.074761 1.824695 7 C 1.315457 2.092211 2.091166 3.554781 4.190006 8 H 2.069786 3.040102 2.412566 3.836379 4.292348 9 C 3.559430 3.963318 4.192857 1.315481 2.091393 10 H 3.851037 4.490667 4.308577 2.070108 2.413405 11 C 2.501227 2.756060 3.483790 3.527527 4.428479 12 H 2.624106 2.446035 3.691251 3.978664 4.943489 13 H 3.250338 3.600468 4.143351 4.412168 5.282744 14 C 3.523309 3.735285 4.424585 2.500244 3.483238 15 H 4.417025 4.708011 5.291271 3.247377 4.141730 16 H 3.956443 3.877413 4.920020 2.620006 3.687568 6 7 8 9 10 6 H 0.000000 7 C 3.954280 0.000000 8 H 4.473599 1.076102 0.000000 9 C 2.091986 2.794531 2.939436 0.000000 10 H 3.040139 2.945387 2.683773 1.076082 0.000000 11 C 3.741595 1.510077 2.205724 2.587755 3.016098 12 H 3.903540 2.125541 3.057010 3.300698 3.931878 13 H 4.711019 2.129547 2.475414 3.299626 3.492561 14 C 2.754035 2.587266 3.019235 1.510030 2.206287 15 H 3.594279 3.310533 3.514030 2.130078 2.479965 16 H 2.439351 3.288731 3.925491 2.124602 3.057537 11 12 13 14 15 11 C 0.000000 12 H 1.083103 0.000000 13 H 1.084447 1.744485 0.000000 14 C 1.579898 2.181059 2.188159 0.000000 15 H 2.187892 2.863048 2.285900 1.084482 0.000000 16 H 2.181157 2.268645 2.874125 1.083094 1.744548 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1407250 2.5264217 1.9296583 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6831320831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682131807 A.U. after 10 cycles Convg = 0.3204D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-05 9.31D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-10 3.62D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-15 1.20D-08. Inverted reduced A of dimension 315 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 -0.001266652 -0.000687152 -0.000100765 2 1 -0.000180868 -0.000122248 -0.000175051 3 1 -0.000123746 -0.000044538 -0.000007633 4 6 0.001260375 -0.000636783 -0.000226624 5 1 0.000125590 -0.000055824 -0.000027098 6 1 0.000173667 -0.000099566 -0.000143488 7 6 -0.000174828 0.000477869 0.000119859 8 1 0.000053205 0.000095923 0.000150418 9 6 0.000208894 0.000376228 0.000109042 10 1 -0.000043979 0.000068956 0.000110991 11 6 -0.000000641 0.000236728 -0.000000352 12 1 -0.000009703 0.000008008 -0.000009300 13 1 0.000010206 0.000024446 -0.000012072 14 6 -0.000022996 0.000297594 0.000169908 15 1 0.000001653 0.000021301 0.000029773 16 1 -0.000010179 0.000039056 0.000012394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266652 RMS 0.000323082 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 10.75227 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.978745 1.067356 0.192364 2 1 0 -2.067376 1.076175 1.263482 3 1 0 -2.385198 1.915076 -0.325556 4 6 0 1.978389 1.068801 0.181690 5 1 0 2.390468 1.908723 -0.344431 6 1 0 2.058268 1.092183 1.253183 7 6 0 -1.397056 0.076208 -0.447793 8 1 0 -1.321757 0.109670 -1.520701 9 6 0 1.400167 0.069571 -0.449034 10 1 0 1.333193 0.087234 -1.522837 11 6 0 -0.790966 -1.134190 0.221522 12 1 0 -1.144405 -1.185439 1.244064 13 1 0 -1.136983 -2.030190 -0.282173 14 6 0 0.788351 -1.129533 0.235124 15 1 0 1.147584 -2.034834 -0.242085 16 1 0 1.124541 -1.155452 1.264401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074815 0.000000 3 H 1.073347 1.824776 0.000000 4 C 3.957149 4.187905 4.473742 0.000000 5 H 4.481749 4.811537 4.775707 1.073350 0.000000 6 H 4.174139 4.125688 4.786852 1.074720 1.824681 7 C 1.315499 2.092301 2.091124 3.574230 4.208816 8 H 2.069635 3.040026 2.412212 3.835236 4.289618 9 C 3.581063 3.996225 4.213089 1.315528 2.091439 10 H 3.856357 4.506156 4.312877 2.070064 2.413357 11 C 2.501694 2.756922 3.484091 3.538939 4.438598 12 H 2.622457 2.442775 3.690050 3.995257 4.959081 13 H 3.244771 3.592239 4.138242 4.418649 5.287894 14 C 3.533408 3.752045 4.433442 2.500343 3.483340 15 H 4.425637 4.720283 5.299934 3.240736 4.136046 16 H 3.964911 3.894675 4.926902 2.616987 3.685116 6 7 8 9 10 6 H 0.000000 7 C 3.983063 0.000000 8 H 4.481555 1.076068 0.000000 9 C 2.091979 2.797231 2.925569 0.000000 10 H 3.040057 2.934297 2.655046 1.076035 0.000000 11 C 3.760213 1.510096 2.205509 2.588388 3.007776 12 H 3.929983 2.125551 3.058217 3.304010 3.926058 13 H 4.723999 2.128845 2.479334 3.297570 3.482025 14 C 2.754116 2.587700 3.011827 1.510047 2.206310 15 H 3.583770 3.312704 3.511610 2.129588 2.485548 16 H 2.433894 3.287407 3.916849 2.124267 3.058840 11 12 13 14 15 11 C 0.000000 12 H 1.083115 0.000000 13 H 1.084551 1.744436 0.000000 14 C 1.579383 2.180970 2.187622 0.000000 15 H 2.187251 2.860651 2.284923 1.084595 0.000000 16 H 2.181104 2.269235 2.876030 1.083100 1.744518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1879803 2.4909431 1.9146640 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4571663246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682329660 A.U. after 10 cycles Convg = 0.4113D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.14D+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= 4.36D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-05 9.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.56D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-15 1.20D-08. Inverted reduced A of dimension 314 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 -0.001088773 -0.000644701 -0.000071652 2 1 -0.000150397 -0.000115610 -0.000172679 3 1 -0.000107846 -0.000039000 -0.000002459 4 6 0.001082466 -0.000570542 -0.000245595 5 1 0.000109781 -0.000056113 -0.000029206 6 1 0.000142042 -0.000083121 -0.000123362 7 6 -0.000185460 0.000469314 0.000127558 8 1 0.000039059 0.000092993 0.000151825 9 6 0.000231085 0.000322670 0.000111923 10 1 -0.000027592 0.000054528 0.000092171 11 6 -0.000008987 0.000197223 -0.000045559 12 1 -0.000011599 -0.000001453 -0.000018280 13 1 0.000014205 0.000026420 -0.000020243 14 6 -0.000024384 0.000283315 0.000194147 15 1 0.000002378 0.000021687 0.000038601 16 1 -0.000015978 0.000042390 0.000012811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088773 RMS 0.000286977 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 11.04287 # 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 -2.002996 1.058755 0.192686 2 1 0 -2.110472 1.055828 1.262114 3 1 0 -2.411225 1.906301 -0.324124 4 6 0 2.001969 1.061243 0.177733 5 1 0 2.418424 1.897372 -0.350992 6 1 0 2.096003 1.079894 1.248122 7 6 0 -1.397964 0.081269 -0.446929 8 1 0 -1.305695 0.126168 -1.518065 9 6 0 1.402768 0.071627 -0.448654 10 1 0 1.323280 0.093176 -1.521482 11 6 0 -0.791160 -1.130301 0.219675 12 1 0 -1.148964 -1.187336 1.240417 13 1 0 -1.133666 -2.024462 -0.289886 14 6 0 0.787605 -1.123467 0.239563 15 1 0 1.149466 -2.031196 -0.231288 16 1 0 1.120194 -1.143480 1.270159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074819 0.000000 3 H 1.073349 1.824804 0.000000 4 C 4.004993 4.253008 4.521312 0.000000 5 H 4.532969 4.880697 4.829732 1.073357 0.000000 6 H 4.232751 4.206567 4.844586 1.074673 1.824661 7 C 1.315541 2.092429 2.091057 3.593061 4.227558 8 H 2.069448 3.039955 2.411755 3.832849 4.285823 9 C 3.603465 4.029669 4.234156 1.315577 2.091516 10 H 3.864559 4.523909 4.320603 2.070049 2.413402 11 C 2.502247 2.757975 3.484434 3.550520 4.449032 12 H 2.621457 2.440646 3.689402 4.014198 4.977375 13 H 3.239573 3.584835 4.133307 4.424076 5.291678 14 C 3.542844 3.767464 4.441818 2.500292 3.483359 15 H 4.434587 4.731507 5.309522 3.233765 4.130160 16 H 3.970529 3.908225 4.930905 2.613757 3.682432 6 7 8 9 10 6 H 0.000000 7 C 4.009770 0.000000 8 H 4.486973 1.076039 0.000000 9 C 2.091943 2.800749 2.912453 0.000000 10 H 3.039970 2.925743 2.629184 1.075984 0.000000 11 C 3.778673 1.510124 2.205266 2.589326 2.999896 12 H 3.958561 2.125676 3.059261 3.308970 3.921707 13 H 4.736376 2.128055 2.482585 3.294282 3.469554 14 C 2.753887 2.588314 3.005453 1.510071 2.206455 15 H 3.572599 3.316385 3.512524 2.129148 2.491539 16 H 2.428184 3.284740 3.907829 2.123828 3.060035 11 12 13 14 15 11 C 0.000000 12 H 1.083140 0.000000 13 H 1.084660 1.744374 0.000000 14 C 1.578905 2.180846 2.187097 0.000000 15 H 2.186551 2.856711 2.283894 1.084719 0.000000 16 H 2.181046 2.269777 2.879194 1.083117 1.744488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2367624 2.4562570 1.8997565 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2320925963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682503672 A.U. after 10 cycles Convg = 0.5216D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 3.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 1.19D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000921459 -0.000608496 -0.000023688 2 1 -0.000123275 -0.000112268 -0.000178784 3 1 -0.000091917 -0.000031794 0.000006139 4 6 0.000915785 -0.000494005 -0.000277046 5 1 0.000093750 -0.000058970 -0.000032538 6 1 0.000113626 -0.000063473 -0.000098691 7 6 -0.000182395 0.000473174 0.000132195 8 1 0.000028377 0.000093645 0.000162938 9 6 0.000246539 0.000250974 0.000108592 10 1 -0.000013727 0.000036069 0.000068490 11 6 -0.000020330 0.000144490 -0.000110519 12 1 -0.000013440 -0.000014317 -0.000037305 13 1 0.000022604 0.000034451 -0.000030378 14 6 -0.000029197 0.000272835 0.000244667 15 1 0.000001701 0.000027055 0.000056446 16 1 -0.000026641 0.000050629 0.000009482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921459 RMS 0.000255012 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 11.33327 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026365 1.049937 0.194422 2 1 0 -2.152878 1.033117 1.261662 3 1 0 -2.435636 1.898522 -0.319865 4 6 0 2.024207 1.054186 0.172361 5 1 0 2.446118 1.885185 -0.360135 6 1 0 2.129334 1.070878 1.241693 7 6 0 -1.398567 0.087264 -0.445783 8 1 0 -1.289088 0.145953 -1.514612 9 6 0 1.406240 0.072498 -0.448338 10 1 0 1.317091 0.095001 -1.520337 11 6 0 -0.791641 -1.127186 0.215537 12 1 0 -1.156413 -1.194225 1.233265 13 1 0 -1.128316 -2.017918 -0.304094 14 6 0 0.786489 -1.116666 0.246087 15 1 0 1.152913 -2.028219 -0.214082 16 1 0 1.112548 -1.126824 1.278959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074845 0.000000 3 H 1.073355 1.824858 0.000000 4 C 4.050634 4.316834 4.565675 0.000000 5 H 4.583478 4.950455 4.881939 1.073369 0.000000 6 H 4.285679 4.282424 4.895141 1.074617 1.824637 7 C 1.315572 2.092604 2.090938 3.610045 4.245169 8 H 2.069192 3.039883 2.411118 3.827361 4.278962 9 C 3.626472 4.063768 4.255688 1.315622 2.091640 10 H 3.876983 4.545356 4.333218 2.070091 2.413613 11 C 2.502969 2.759394 3.484865 3.562197 4.459693 12 H 2.621502 2.440247 3.689676 4.036981 4.999992 13 H 3.235235 3.579125 4.128903 4.427554 5.292819 14 C 3.550912 3.780587 4.449016 2.499996 3.483243 15 H 4.444066 4.741081 5.320542 3.226408 4.124129 16 H 3.970804 3.915182 4.929358 2.610074 3.679298 6 7 8 9 10 6 H 0.000000 7 C 4.032512 0.000000 8 H 4.487573 1.076022 0.000000 9 C 2.091849 2.804847 2.899505 0.000000 10 H 3.039882 2.920535 2.606684 1.075935 0.000000 11 C 3.796917 1.510163 2.204938 2.590493 2.992281 12 H 3.990852 2.126042 3.060148 3.316560 3.919522 13 H 4.747883 2.127182 2.484661 3.288559 3.453069 14 C 2.753146 2.588938 3.000381 1.510109 2.206791 15 H 3.560489 3.322499 3.518774 2.128865 2.498263 16 H 2.421804 3.279397 3.897673 2.123249 3.061168 11 12 13 14 15 11 C 0.000000 12 H 1.083201 0.000000 13 H 1.084790 1.744343 0.000000 14 C 1.578461 2.180689 2.186648 0.000000 15 H 2.185800 2.850148 2.283027 1.084874 0.000000 16 H 2.181010 2.270422 2.884714 1.083164 1.744509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2855426 2.4234522 1.8854713 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0161080846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682659647 A.U. after 10 cycles Convg = 0.5744D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+01 2.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 9.33D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 5.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-10 3.40D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-15 1.17D-08. Inverted reduced A of dimension 315 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 -0.000775125 -0.000579346 0.000057771 2 1 -0.000100534 -0.000113351 -0.000197189 3 1 -0.000076046 -0.000023351 0.000021849 4 6 0.000769551 -0.000397852 -0.000329463 5 1 0.000077675 -0.000067357 -0.000036802 6 1 0.000088752 -0.000037436 -0.000068340 7 6 -0.000160807 0.000492523 0.000132635 8 1 0.000021801 0.000098989 0.000189456 9 6 0.000257451 0.000142843 0.000095448 10 1 -0.000001794 0.000009295 0.000039004 11 6 -0.000038026 0.000065324 -0.000209580 12 1 -0.000011622 -0.000032389 -0.000082524 13 1 0.000042376 0.000060252 -0.000039600 14 6 -0.000039216 0.000265979 0.000343003 15 1 -0.000005444 0.000048373 0.000093669 16 1 -0.000048992 0.000067503 -0.000009338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775125 RMS 0.000232545 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 = 0.28977 NET REACTION COORDINATE UP TO THIS POINT = 11.62304 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047253 1.041311 0.198368 2 1 0 -2.192783 1.007865 1.262829 3 1 0 -2.456094 1.892927 -0.311263 4 6 0 2.043268 1.048386 0.165083 5 1 0 2.471868 1.872415 -0.372915 6 1 0 2.154603 1.067773 1.233691 7 6 0 -1.398352 0.094413 -0.444302 8 1 0 -1.271548 0.169963 -1.510142 9 6 0 1.410653 0.071344 -0.448224 10 1 0 1.316353 0.089952 -1.519832 11 6 0 -0.792478 -1.125534 0.207935 12 1 0 -1.168018 -1.208719 1.220686 13 1 0 -1.119836 -2.010338 -0.327898 14 6 0 0.784751 -1.109092 0.255639 15 1 0 1.158552 -2.026419 -0.187311 16 1 0 1.099892 -1.103401 1.292046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074884 0.000000 3 H 1.073371 1.824947 0.000000 4 C 4.090663 4.376165 4.602654 0.000000 5 H 4.630287 5.018175 4.928390 1.073389 0.000000 6 H 4.327607 4.347897 4.932169 1.074566 1.824634 7 C 1.315566 2.092801 2.090735 3.623005 4.259693 8 H 2.068810 3.039758 2.410200 3.816545 4.266707 9 C 3.649113 4.097502 4.276523 1.315659 2.091819 10 H 3.895015 4.571631 4.352323 2.070251 2.414085 11 C 2.503951 2.761349 3.485440 3.573405 4.470016 12 H 2.623132 2.442368 3.691369 4.064625 5.028093 13 H 3.232587 3.576476 4.125693 4.427646 5.289436 14 C 3.556369 3.789677 4.453827 2.499356 3.482934 15 H 4.453864 4.747762 5.333133 3.218902 4.118271 16 H 3.962378 3.911522 4.918700 2.605799 3.675581 6 7 8 9 10 6 H 0.000000 7 C 4.048034 0.000000 8 H 4.480311 1.076012 0.000000 9 C 2.091690 2.809102 2.886451 0.000000 10 H 3.039849 2.920001 2.589156 1.075911 0.000000 11 C 3.814191 1.510221 2.204453 2.591688 2.984921 12 H 4.027703 2.126826 3.060866 3.327666 3.920342 13 H 4.757654 2.126287 2.484840 3.278910 3.430298 14 C 2.751694 2.589262 2.997054 1.510168 2.207398 15 H 3.547589 3.331926 3.532614 2.128906 2.505901 16 H 2.414501 3.269691 3.885543 2.122531 3.062288 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.084970 1.744428 0.000000 14 C 1.578036 2.180492 2.186369 0.000000 15 H 2.185025 2.839722 2.282778 1.085090 0.000000 16 H 2.181020 2.271475 2.893777 1.083275 1.744679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3304407 2.3949446 1.8729977 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8273537787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682811124 A.U. after 10 cycles Convg = 0.3825D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.08D+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= 4.10D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 9.24D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 5.72D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-10 3.29D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 1.14D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674534 -0.000550019 0.000188868 2 1 -0.000086594 -0.000118369 -0.000221207 3 1 -0.000059603 -0.000017568 0.000049928 4 6 0.000658411 -0.000278354 -0.000407552 5 1 0.000062966 -0.000083674 -0.000039986 6 1 0.000066462 -0.000002949 -0.000046193 7 6 -0.000109481 0.000519657 0.000125639 8 1 0.000022445 0.000108372 0.000228422 9 6 0.000268941 -0.000019136 0.000066855 10 1 0.000010447 -0.000030018 0.000017221 11 6 -0.000065711 -0.000056992 -0.000356036 12 1 0.000001731 -0.000055331 -0.000179569 13 1 0.000084545 0.000123851 -0.000038783 14 6 -0.000057276 0.000258612 0.000514925 15 1 -0.000029303 0.000105498 0.000164446 16 1 -0.000093447 0.000096419 -0.000066977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674534 RMS 0.000232620 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 = 0.28879 NET REACTION COORDINATE UP TO THIS POINT = 11.91183 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063917 1.033526 0.204558 2 1 0 -2.227372 0.981549 1.265686 3 1 0 -2.470611 1.890252 -0.298240 4 6 0 2.057414 1.044459 0.156228 5 1 0 2.493577 1.859853 -0.388845 6 1 0 2.169170 1.071852 1.224612 7 6 0 -1.397092 0.102305 -0.442535 8 1 0 -1.253794 0.196983 -1.504719 9 6 0 1.415721 0.067834 -0.448358 10 1 0 1.321576 0.077126 -1.520144 11 6 0 -0.793496 -1.125608 0.196896 12 1 0 -1.183185 -1.230673 1.202436 13 1 0 -1.107996 -2.001830 -0.360713 14 6 0 0.782265 -1.101140 0.267922 15 1 0 1.165837 -2.025825 -0.151366 16 1 0 1.082132 -1.073805 1.308674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074901 0.000000 3 H 1.073399 1.825039 0.000000 4 C 4.121628 4.426539 4.628706 0.000000 5 H 4.669657 5.079001 4.965109 1.073411 0.000000 6 H 4.354423 4.397661 4.951406 1.074562 1.824673 7 C 1.315506 2.092953 2.090459 3.630397 4.269563 8 H 2.068267 3.039496 2.409024 3.800139 4.248894 9 C 3.669705 4.128553 4.295034 1.315709 2.092044 10 H 3.918017 4.601506 4.377347 2.070607 2.414858 11 C 2.505172 2.763770 3.486157 3.583089 4.478941 12 H 2.626413 2.447091 3.694545 4.095395 5.059853 13 H 3.232136 3.577531 4.124188 4.423452 5.280598 14 C 3.558310 3.793553 4.455353 2.498414 3.482443 15 H 4.462916 4.750389 5.346119 3.211879 4.113123 16 H 3.944304 3.896042 4.897937 2.601220 3.671525 6 7 8 9 10 6 H 0.000000 7 C 4.054334 0.000000 8 H 4.464451 1.075979 0.000000 9 C 2.091547 2.813030 2.873828 0.000000 10 H 3.039996 2.924557 2.578204 1.075952 0.000000 11 C 3.829154 1.510288 2.203773 2.592546 2.977973 12 H 4.066989 2.128031 3.061352 3.341490 3.923851 13 H 4.764514 2.125478 2.482898 3.265017 3.401347 14 C 2.749664 2.588943 2.995483 1.510239 2.208245 15 H 3.534911 3.343997 3.553456 2.129332 2.514002 16 H 2.406774 3.255229 3.871257 2.121740 3.063361 11 12 13 14 15 11 C 0.000000 12 H 1.083516 0.000000 13 H 1.085175 1.744641 0.000000 14 C 1.577551 2.180159 2.186210 0.000000 15 H 2.184184 2.825412 2.283576 1.085344 0.000000 16 H 2.180989 2.273226 2.905985 1.083435 1.745012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3671528 2.3730938 1.8635701 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6864087929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682981218 A.U. after 10 cycles Convg = 0.8647D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D+01 2.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-05 9.11D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.64D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 3.14D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 1.10D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000636590 -0.000518413 0.000356772 2 1 -0.000086993 -0.000126086 -0.000223985 3 1 -0.000042590 -0.000018982 0.000087731 4 6 0.000579453 -0.000168337 -0.000507591 5 1 0.000054158 -0.000102318 -0.000043127 6 1 0.000041614 0.000033503 -0.000062871 7 6 -0.000029192 0.000546735 0.000117037 8 1 0.000033600 0.000120960 0.000253613 9 6 0.000299498 -0.000207083 0.000030058 10 1 0.000028832 -0.000076462 0.000030150 11 6 -0.000096183 -0.000200922 -0.000549734 12 1 0.000022429 -0.000080267 -0.000310310 13 1 0.000142340 0.000213030 -0.000031412 14 6 -0.000090450 0.000263185 0.000747868 15 1 -0.000065795 0.000187697 0.000258177 16 1 -0.000154132 0.000133759 -0.000152375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747868 RMS 0.000265862 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 = 0.28909 NET REACTION COORDINATE UP TO THIS POINT = 12.20092 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076581 1.026702 0.212162 2 1 0 -2.256261 0.955709 1.269546 3 1 0 -2.479972 1.889830 -0.282339 4 6 0 2.067149 1.042122 0.146641 5 1 0 2.511219 1.847908 -0.406300 6 1 0 2.174887 1.081396 1.215098 7 6 0 -1.395096 0.110284 -0.440606 8 1 0 -1.236722 0.224807 -1.498623 9 6 0 1.421052 0.062559 -0.448602 10 1 0 1.331114 0.058666 -1.520869 11 6 0 -0.794379 -1.126844 0.183728 12 1 0 -1.199807 -1.256937 1.180233 13 1 0 -1.093591 -1.992588 -0.398419 14 6 0 0.779105 -1.093174 0.281600 15 1 0 1.173327 -2.025720 -0.110023 16 1 0 1.060915 -1.040841 1.326561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074889 0.000000 3 H 1.073427 1.825096 0.000000 4 C 4.144277 4.467690 4.645314 0.000000 5 H 4.701573 5.131603 4.992906 1.073421 0.000000 6 H 4.368507 4.433264 4.956167 1.074593 1.824717 7 C 1.315428 2.093076 2.090164 3.633224 4.275489 8 H 2.067652 3.039151 2.407762 3.780273 4.227847 9 C 3.687766 4.156006 4.310980 1.315788 2.092301 10 H 3.943714 4.632533 4.405848 2.071117 2.415844 11 C 2.506513 2.766429 3.486941 3.590840 4.486007 12 H 2.630760 2.453543 3.698659 4.126377 5.092039 13 H 3.233449 3.581392 4.124160 4.415521 5.267269 14 C 3.557195 3.793074 4.453978 2.497350 3.481865 15 H 4.470234 4.749128 5.357968 3.205690 4.108860 16 H 3.919247 3.872095 4.869832 2.596816 3.667568 6 7 8 9 10 6 H 0.000000 7 C 4.053293 0.000000 8 H 4.442646 1.075918 0.000000 9 C 2.091457 2.816564 2.862278 0.000000 10 H 3.040304 2.932892 2.573302 1.076040 0.000000 11 C 3.841430 1.510344 2.202937 2.592808 2.971331 12 H 4.105798 2.129448 3.061568 3.356051 3.928400 13 H 4.768203 2.124796 2.479471 3.248011 3.368491 14 C 2.747431 2.587864 2.994967 1.510300 2.209150 15 H 3.523242 3.356873 3.577908 2.130003 2.521914 16 H 2.399426 3.237275 3.855213 2.120941 3.064275 11 12 13 14 15 11 C 0.000000 12 H 1.083660 0.000000 13 H 1.085327 1.744880 0.000000 14 C 1.576885 2.179554 2.185946 0.000000 15 H 2.183149 2.808479 2.285429 1.085552 0.000000 16 H 2.180729 2.275736 2.919464 1.083558 1.745394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3959977 2.3572725 1.8570472 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5942735598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683191695 A.U. after 10 cycles Convg = 0.9115D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.06D+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= 4.00D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 3.07D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 1.04D-08. Inverted reduced A of dimension 315 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 -0.000637105 -0.000510343 0.000526705 2 1 -0.000097259 -0.000138790 -0.000202792 3 1 -0.000028257 -0.000022915 0.000124273 4 6 0.000514463 -0.000100863 -0.000627493 5 1 0.000053349 -0.000116864 -0.000052253 6 1 0.000013142 0.000064860 -0.000108038 7 6 0.000052427 0.000591982 0.000121561 8 1 0.000050409 0.000139223 0.000255901 9 6 0.000361142 -0.000376687 0.000005680 10 1 0.000054289 -0.000120396 0.000065517 11 6 -0.000112565 -0.000312947 -0.000778449 12 1 0.000031559 -0.000107055 -0.000412824 13 1 0.000190733 0.000280244 -0.000040446 14 6 -0.000146106 0.000309679 0.000991313 15 1 -0.000092238 0.000248331 0.000341705 16 1 -0.000207985 0.000172541 -0.000210361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991313 RMS 0.000319632 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 = 0.29002 NET REACTION COORDINATE UP TO THIS POINT = 12.49094 # 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 -2.086560 1.020511 0.220480 2 1 0 -2.280974 0.930662 1.273800 3 1 0 -2.486104 1.890623 -0.264864 4 6 0 2.074008 1.040745 0.136812 5 1 0 2.526105 1.836400 -0.424238 6 1 0 2.175004 1.094195 1.205342 7 6 0 -1.392745 0.118065 -0.438592 8 1 0 -1.220566 0.252386 -1.492047 9 6 0 1.426492 0.056202 -0.448791 10 1 0 1.343240 0.036886 -1.521527 11 6 0 -0.794957 -1.128585 0.169500 12 1 0 -1.216459 -1.284929 1.155612 13 1 0 -1.077378 -1.982656 -0.437909 14 6 0 0.775390 -1.085242 0.295738 15 1 0 1.180103 -2.025444 -0.066183 16 1 0 1.037637 -1.006463 1.344204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074873 0.000000 3 H 1.073447 1.825128 0.000000 4 C 4.161459 4.502303 4.655992 0.000000 5 H 4.728426 5.178002 5.015035 1.073422 0.000000 6 H 4.374507 4.459504 4.951942 1.074622 1.824739 7 C 1.315358 2.093215 2.089875 3.633291 4.279049 8 H 2.067054 3.038821 2.406530 3.758845 4.205575 9 C 3.703964 4.180586 4.325197 1.315878 2.092572 10 H 3.970597 4.663434 4.436149 2.071676 2.416912 11 C 2.507878 2.769156 3.487731 3.596946 4.491449 12 H 2.635641 2.460895 3.703226 4.156187 5.123027 13 H 3.235883 3.586922 4.125136 4.404827 5.250759 14 C 3.553958 3.789701 4.450549 2.496295 3.481287 15 H 4.475612 4.744804 5.368065 3.200280 4.105334 16 H 3.889985 3.843252 4.837247 2.592860 3.663986 6 7 8 9 10 6 H 0.000000 7 C 4.047738 0.000000 8 H 4.417516 1.075851 0.000000 9 C 2.091377 2.819934 2.851979 0.000000 10 H 3.040649 2.943629 2.573016 1.076134 0.000000 11 C 3.851544 1.510385 2.202036 2.592458 2.964756 12 H 4.143034 2.130951 3.061609 3.370153 3.932725 13 H 4.769202 2.124261 2.475302 3.228998 3.333492 14 C 2.745223 2.586116 2.994873 1.510348 2.209994 15 H 3.512656 3.369401 3.603444 2.130809 2.529396 16 H 2.392834 3.217092 3.837773 2.120212 3.065025 11 12 13 14 15 11 C 0.000000 12 H 1.083754 0.000000 13 H 1.085424 1.745129 0.000000 14 C 1.576009 2.178697 2.185484 0.000000 15 H 2.181917 2.790099 2.288281 1.085706 0.000000 16 H 2.180193 2.279048 2.932946 1.083633 1.745797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4198740 2.3453930 1.8525371 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5378740114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683453220 A.U. after 10 cycles Convg = 0.7510D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-10 3.02D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 9.93D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000652339 -0.000535886 0.000685134 2 1 -0.000109761 -0.000156511 -0.000177993 3 1 -0.000018448 -0.000025238 0.000156206 4 6 0.000461655 -0.000064947 -0.000759011 5 1 0.000057401 -0.000129236 -0.000066763 6 1 -0.000014477 0.000092266 -0.000152607 7 6 0.000118923 0.000658033 0.000138651 8 1 0.000066549 0.000161903 0.000252000 9 6 0.000441240 -0.000528143 -0.000000383 10 1 0.000081791 -0.000160662 0.000097903 11 6 -0.000109926 -0.000382285 -0.001021284 12 1 0.000029019 -0.000133456 -0.000478607 13 1 0.000225407 0.000318688 -0.000065480 14 6 -0.000221471 0.000395285 0.001218717 15 1 -0.000106181 0.000281004 0.000406804 16 1 -0.000249380 0.000209185 -0.000233287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218717 RMS 0.000379533 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 12.78138 # 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 -2.094906 1.014632 0.229157 2 1 0 -2.302922 0.906184 1.278108 3 1 0 -2.490423 1.891949 -0.246452 4 6 0 2.079135 1.039886 0.126916 5 1 0 2.539349 1.825046 -0.442260 6 1 0 2.171708 1.108932 1.195334 7 6 0 -1.390265 0.125611 -0.436529 8 1 0 -1.205244 0.279501 -1.485057 9 6 0 1.432028 0.049161 -0.448823 10 1 0 1.357004 0.013079 -1.521825 11 6 0 -0.795177 -1.130426 0.154752 12 1 0 -1.232529 -1.313310 1.129408 13 1 0 -1.059815 -1.972021 -0.477688 14 6 0 0.771203 -1.077292 0.309920 15 1 0 1.185777 -2.024643 -0.021273 16 1 0 1.013047 -0.971575 1.360970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074863 0.000000 3 H 1.073463 1.825149 0.000000 4 C 4.175369 4.532719 4.663291 0.000000 5 H 4.752251 5.220303 5.034027 1.073421 0.000000 6 H 4.375658 4.479985 4.942401 1.074641 1.824745 7 C 1.315300 2.093374 2.089600 3.631819 4.281352 8 H 2.066505 3.038537 2.405372 3.736815 4.183074 9 C 3.719012 4.203169 4.338484 1.315963 2.092837 10 H 3.998090 4.693860 4.467598 2.072234 2.417980 11 C 2.509203 2.771822 3.488491 3.601763 4.495586 12 H 2.640731 2.468604 3.707961 4.184452 5.152328 13 H 3.239002 3.593354 4.126787 4.392054 5.231916 14 C 3.549260 3.784416 4.445689 2.495320 3.480758 15 H 4.479150 4.738054 5.376323 3.195526 4.102376 16 H 3.858158 3.811626 4.801861 2.589480 3.660918 6 7 8 9 10 6 H 0.000000 7 C 4.039498 0.000000 8 H 4.390473 1.075791 0.000000 9 C 2.091289 2.823355 2.842893 0.000000 10 H 3.040985 2.956014 2.576324 1.076227 0.000000 11 C 3.860043 1.510420 2.201141 2.591557 2.958107 12 H 4.178568 2.132494 3.061571 3.383342 3.936245 13 H 4.768019 2.123900 2.470889 3.208627 3.297250 14 C 2.743163 2.583816 2.994858 1.510390 2.210738 15 H 3.503067 3.381127 3.628874 2.131690 2.536392 16 H 2.387140 3.195422 3.819145 2.119622 3.065674 11 12 13 14 15 11 C 0.000000 12 H 1.083825 0.000000 13 H 1.085493 1.745418 0.000000 14 C 1.574943 2.177661 2.184832 0.000000 15 H 2.180548 2.770968 2.292109 1.085833 0.000000 16 H 2.179419 2.283202 2.945897 1.083683 1.746248 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4411337 2.3358627 1.8493242 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5054898514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683767500 A.U. after 10 cycles Convg = 0.5237D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.04D+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= 3.96D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-10 2.98D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 9.36D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675062 -0.000585286 0.000829615 2 1 -0.000121446 -0.000176728 -0.000158294 3 1 -0.000012535 -0.000026767 0.000184731 4 6 0.000422317 -0.000045660 -0.000889957 5 1 0.000063501 -0.000141697 -0.000082692 6 1 -0.000039094 0.000117046 -0.000189942 7 6 0.000169377 0.000731467 0.000160890 8 1 0.000079961 0.000185488 0.000250430 9 6 0.000527601 -0.000669639 0.000008356 10 1 0.000108419 -0.000197928 0.000123565 11 6 -0.000090911 -0.000417680 -0.001257947 12 1 0.000022389 -0.000156301 -0.000523204 13 1 0.000251975 0.000341298 -0.000095411 14 6 -0.000309402 0.000501345 0.001420328 15 1 -0.000114987 0.000298957 0.000457968 16 1 -0.000282101 0.000242085 -0.000238437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420328 RMS 0.000439179 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 13.07197 # 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 -2.102269 1.008842 0.238027 2 1 0 -2.323030 0.881989 1.282295 3 1 0 -2.493776 1.893420 -0.227371 4 6 0 2.083212 1.039291 0.116997 5 1 0 2.551656 1.813625 -0.460238 6 1 0 2.166231 1.124930 1.185011 7 6 0 -1.387772 0.132953 -0.434436 8 1 0 -1.190627 0.306195 -1.477669 9 6 0 1.437686 0.041634 -0.448634 10 1 0 1.371937 -0.012126 -1.521598 11 6 0 -0.795033 -1.132138 0.139738 12 1 0 -1.247776 -1.341408 1.102048 13 1 0 -1.041162 -1.960667 -0.517062 14 6 0 0.766597 -1.069269 0.323973 15 1 0 1.190197 -2.023146 0.024026 16 1 0 0.987533 -0.936584 1.376607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074860 0.000000 3 H 1.073476 1.825168 0.000000 4 C 4.187341 4.560442 4.668720 0.000000 5 H 4.774334 5.259936 5.051433 1.073421 0.000000 6 H 4.373826 4.496883 4.929611 1.074654 1.824745 7 C 1.315254 2.093544 2.089345 3.629498 4.283038 8 H 2.066014 3.038301 2.404313 3.714621 4.160792 9 C 3.733400 4.224369 4.351374 1.316040 2.093087 10 H 4.026011 4.723774 4.499985 2.072772 2.419005 11 C 2.510443 2.774333 3.489198 3.605540 4.498646 12 H 2.645820 2.476318 3.712678 4.211120 5.179831 13 H 3.242544 3.600217 4.128922 4.377612 5.211223 14 C 3.543491 3.777775 4.439768 2.494462 3.480302 15 H 4.480969 4.729251 5.382783 3.191339 4.099865 16 H 3.824648 3.778351 4.764576 2.586738 3.658432 6 7 8 9 10 6 H 0.000000 7 C 4.029586 0.000000 8 H 4.362188 1.075738 0.000000 9 C 2.091197 2.826969 2.834949 0.000000 10 H 3.041305 2.969674 2.582633 1.076320 0.000000 11 C 3.867304 1.510454 2.200296 2.590165 2.951309 12 H 4.212499 2.134039 3.061503 3.395456 3.938706 13 H 4.765011 2.123726 2.466530 3.187252 3.260207 14 C 2.741327 2.581052 2.994753 1.510427 2.211362 15 H 3.494412 3.391884 3.653662 2.132599 2.542870 16 H 2.382410 3.172675 3.799444 2.119211 3.066265 11 12 13 14 15 11 C 0.000000 12 H 1.083887 0.000000 13 H 1.085553 1.745763 0.000000 14 C 1.573716 2.176501 2.184015 0.000000 15 H 2.179087 2.751474 2.296877 1.085949 0.000000 16 H 2.178447 2.288203 2.958096 1.083724 1.746758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4612627 2.3277204 1.8469644 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4897302121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684131694 A.U. after 10 cycles Convg = 0.6034D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.04D+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= 3.94D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.88D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-10 2.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 8.64D-09. Inverted reduced A of dimension 313 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 -0.000703004 -0.000648988 0.000957915 2 1 -0.000131383 -0.000197277 -0.000144499 3 1 -0.000009653 -0.000028841 0.000210583 4 6 0.000395101 -0.000036728 -0.001011933 5 1 0.000070270 -0.000154685 -0.000097493 6 1 -0.000060410 0.000139237 -0.000221963 7 6 0.000205533 0.000802443 0.000183303 8 1 0.000090245 0.000207502 0.000252189 9 6 0.000614340 -0.000802028 0.000029112 10 1 0.000133242 -0.000231967 0.000145585 11 6 -0.000059232 -0.000425380 -0.001474234 12 1 0.000016040 -0.000173729 -0.000555921 13 1 0.000273700 0.000356303 -0.000123235 14 6 -0.000403147 0.000613461 0.001589868 15 1 -0.000123087 0.000310549 0.000498082 16 1 -0.000308554 0.000270128 -0.000237359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589868 RMS 0.000495004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 13.36261 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109047 1.002998 0.247009 2 1 0 -2.341873 0.857848 1.286265 3 1 0 -2.496673 1.894809 -0.207737 4 6 0 2.086642 1.038815 0.107060 5 1 0 2.563456 1.801987 -0.478132 6 1 0 2.159280 1.141836 1.174303 7 6 0 -1.385330 0.140135 -0.432329 8 1 0 -1.176618 0.332556 -1.469886 9 6 0 1.443492 0.033727 -0.448182 10 1 0 1.387803 -0.038408 -1.520734 11 6 0 -0.794535 -1.133590 0.124589 12 1 0 -1.262109 -1.368847 1.073782 13 1 0 -1.021600 -1.948592 -0.555677 14 6 0 0.761609 -1.061140 0.337811 15 1 0 1.193302 -2.020876 0.069340 16 1 0 0.961338 -0.901709 1.391010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074862 0.000000 3 H 1.073487 1.825183 0.000000 4 C 4.198175 4.586395 4.673179 0.000000 5 H 4.795467 5.297806 5.068199 1.073421 0.000000 6 H 4.370099 4.511493 4.914764 1.074662 1.824747 7 C 1.315219 2.093718 2.089117 3.626728 4.284480 8 H 2.065586 3.038111 2.403373 3.692482 4.138956 9 C 3.747441 4.244582 4.364212 1.316107 2.093314 10 H 4.054307 4.753210 4.533260 2.073282 2.419965 11 C 2.511561 2.776611 3.489830 3.608439 4.500777 12 H 2.650756 2.483789 3.717242 4.236215 5.205533 13 H 3.246341 3.607212 4.131420 4.361764 5.188977 14 C 3.536888 3.770103 4.433020 2.493746 3.479930 15 H 4.481172 4.718625 5.387512 3.187662 4.097723 16 H 3.789975 3.744091 4.725923 2.584661 3.656563 6 7 8 9 10 6 H 0.000000 7 C 4.018574 0.000000 8 H 4.333000 1.075691 0.000000 9 C 2.091104 2.830867 2.828101 0.000000 10 H 3.041607 2.984422 2.591613 1.076416 0.000000 11 C 3.873563 1.510487 2.199528 2.588332 2.944336 12 H 4.244943 2.135551 3.061426 3.406445 3.940002 13 H 4.760417 2.123745 2.462406 3.165094 3.222632 14 C 2.739764 2.577892 2.994476 1.510458 2.211852 15 H 3.486661 3.401615 3.677552 2.133499 2.548793 16 H 2.378677 3.149104 3.778756 2.118995 3.066825 11 12 13 14 15 11 C 0.000000 12 H 1.083946 0.000000 13 H 1.085610 1.746163 0.000000 14 C 1.572354 2.175264 2.183054 0.000000 15 H 2.177574 2.731866 2.302534 1.086062 0.000000 16 H 2.177311 2.294029 2.969444 1.083761 1.747328 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4811912 2.3203881 1.8451819 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4860121508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684540532 A.U. after 10 cycles Convg = 0.7698D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-10 2.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 8.26D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734711 -0.000720576 0.001067521 2 1 -0.000139229 -0.000216755 -0.000135594 3 1 -0.000009256 -0.000032152 0.000233762 4 6 0.000378081 -0.000035466 -0.001119868 5 1 0.000077001 -0.000167874 -0.000109887 6 1 -0.000078490 0.000158497 -0.000250646 7 6 0.000228751 0.000866085 0.000203238 8 1 0.000097373 0.000226550 0.000256255 9 6 0.000698242 -0.000923157 0.000059983 10 1 0.000155866 -0.000262165 0.000166340 11 6 -0.000018619 -0.000409119 -0.001661064 12 1 0.000011720 -0.000184816 -0.000580225 13 1 0.000291412 0.000367036 -0.000145632 14 6 -0.000496823 0.000722378 0.001723063 15 1 -0.000132061 0.000319156 0.000527868 16 1 -0.000329258 0.000292376 -0.000235113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723063 RMS 0.000544583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 13.65326 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115496 0.997004 0.256059 2 1 0 -2.359817 0.833588 1.289958 3 1 0 -2.499450 1.895969 -0.187605 4 6 0 2.089676 1.038372 0.097098 5 1 0 2.575026 1.790030 -0.495930 6 1 0 2.151278 1.159452 1.163144 7 6 0 -1.382979 0.147195 -0.430221 8 1 0 -1.163151 0.358668 -1.461710 9 6 0 1.449474 0.025498 -0.447436 10 1 0 1.404485 -0.065594 -1.519146 11 6 0 -0.793701 -1.134692 0.109390 12 1 0 -1.275498 -1.395387 1.044789 13 1 0 -1.001277 -1.935804 -0.593322 14 6 0 0.756275 -1.052887 0.351387 15 1 0 1.195077 -2.017806 0.114420 16 1 0 0.934646 -0.867093 1.404136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074870 0.000000 3 H 1.073498 1.825197 0.000000 4 C 4.208379 4.611165 4.677244 0.000000 5 H 4.816158 5.334497 5.084939 1.073423 0.000000 6 H 4.365152 4.524627 4.898597 1.074668 1.824752 7 C 1.315195 2.093887 2.088919 3.623754 4.285910 8 H 2.065228 3.037967 2.402569 3.670526 4.117706 9 C 3.761349 4.264065 4.377234 1.316164 2.093512 10 H 4.082981 4.782214 4.567433 2.073757 2.420842 11 C 2.512525 2.778594 3.490371 3.610571 4.502081 12 H 2.655415 2.490820 3.721543 4.259776 5.229458 13 H 3.250277 3.614126 4.134201 4.344697 5.165391 14 C 3.529619 3.761613 4.425608 2.493187 3.479652 15 H 4.479848 4.706338 5.390583 3.184467 4.095900 16 H 3.754504 3.709291 4.686274 2.583261 3.655325 6 7 8 9 10 6 H 0.000000 7 C 4.006800 0.000000 8 H 4.303087 1.075647 0.000000 9 C 2.091016 2.835118 2.822333 0.000000 10 H 3.041894 3.000165 2.603085 1.076515 0.000000 11 C 3.878969 1.510517 2.198857 2.586103 2.937197 12 H 4.275980 2.137000 3.061351 3.416302 3.940105 13 H 4.754407 2.123955 2.458638 3.142319 3.184734 14 C 2.738508 2.574396 2.993994 1.510482 2.212197 15 H 3.479815 3.410313 3.700412 2.134359 2.554118 16 H 2.375954 3.124904 3.757168 2.118981 3.067365 11 12 13 14 15 11 C 0.000000 12 H 1.084003 0.000000 13 H 1.085667 1.746613 0.000000 14 C 1.570885 2.173986 2.181973 0.000000 15 H 2.176041 2.712330 2.309024 1.086172 0.000000 16 H 2.176042 2.300643 2.979896 1.083797 1.747951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5015329 2.3134968 1.8437917 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4912220683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684987261 A.U. after 10 cycles Convg = 0.8741D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D+01 2.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-05 8.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.30D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 2.94D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 8.04D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000768955 -0.000795399 0.001156171 2 1 -0.000144831 -0.000234214 -0.000130607 3 1 -0.000011007 -0.000036919 0.000253953 4 6 0.000369400 -0.000040248 -0.001210535 5 1 0.000083242 -0.000180745 -0.000119184 6 1 -0.000093394 0.000174424 -0.000277103 7 6 0.000240047 0.000920285 0.000219324 8 1 0.000101383 0.000241873 0.000261560 9 6 0.000777167 -0.001030308 0.000098987 10 1 0.000176013 -0.000287834 0.000187094 11 6 0.000027216 -0.000371947 -0.001812557 12 1 0.000009922 -0.000189237 -0.000597041 13 1 0.000304910 0.000374567 -0.000161192 14 6 -0.000585092 0.000821753 0.001817394 15 1 -0.000142105 0.000325798 0.000547258 16 1 -0.000343915 0.000308151 -0.000233521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817394 RMS 0.000586248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 13.94392 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121795 0.990790 0.265146 2 1 0 -2.377114 0.809077 1.293330 3 1 0 -2.502348 1.896795 -0.167002 4 6 0 2.092479 1.037904 0.087101 5 1 0 2.586551 1.777680 -0.513624 6 1 0 2.142492 1.177661 1.151474 7 6 0 -1.380744 0.154174 -0.428120 8 1 0 -1.150182 0.384603 -1.453140 9 6 0 1.455658 0.016984 -0.446370 10 1 0 1.421928 -0.093579 -1.516764 11 6 0 -0.792553 -1.135381 0.094200 12 1 0 -1.287940 -1.420856 1.015219 13 1 0 -0.980334 -1.922323 -0.629857 14 6 0 0.750632 -1.044506 0.364662 15 1 0 1.195529 -2.013940 0.159067 16 1 0 0.907626 -0.832851 1.415969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074881 0.000000 3 H 1.073507 1.825208 0.000000 4 C 4.218297 4.635149 4.681314 0.000000 5 H 4.836755 5.370404 5.102081 1.073427 0.000000 6 H 4.359431 4.536828 4.881605 1.074673 1.824763 7 C 1.315181 2.094048 2.088757 3.620734 4.287483 8 H 2.064946 3.037867 2.401922 3.648835 4.097137 9 C 3.775278 4.283002 4.390620 1.316211 2.093679 10 H 4.112059 4.810835 4.602541 2.074194 2.421621 11 C 2.513307 2.780227 3.490805 3.612012 4.502635 12 H 2.659692 2.497248 3.725486 4.281839 5.251636 13 H 3.254258 3.620799 4.137200 4.326564 5.140642 14 C 3.521814 3.752464 4.417669 2.492795 3.479471 15 H 4.477086 4.692521 5.392074 3.181737 4.094366 16 H 3.718529 3.674300 4.645933 2.582536 3.654722 6 7 8 9 10 6 H 0.000000 7 C 3.994475 0.000000 8 H 4.272547 1.075604 0.000000 9 C 2.090937 2.839776 2.817647 0.000000 10 H 3.042163 3.016869 2.616955 1.076617 0.000000 11 C 3.883617 1.510543 2.198298 2.583528 2.929929 12 H 4.305662 2.138355 3.061284 3.425049 3.939034 13 H 4.747112 2.124351 2.455311 3.119076 3.146707 14 C 2.737585 2.570622 2.993301 1.510495 2.212389 15 H 3.473892 3.417995 3.722175 2.135152 2.558799 16 H 2.374239 3.100245 3.734777 2.119167 3.067891 11 12 13 14 15 11 C 0.000000 12 H 1.084058 0.000000 13 H 1.085724 1.747103 0.000000 14 C 1.569340 2.172704 2.180797 0.000000 15 H 2.174522 2.693022 2.316285 1.086281 0.000000 16 H 2.174674 2.308000 2.989439 1.083832 1.748617 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5227213 2.3067917 1.8426571 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5029839583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685464195 A.U. after 10 cycles Convg = 0.9311D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D+01 1.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-05 9.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.24D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 2.92D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.84D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 8.01D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000804732 -0.000869580 0.001222074 2 1 -0.000148138 -0.000248949 -0.000128856 3 1 -0.000014643 -0.000043140 0.000270749 4 6 0.000367330 -0.000049728 -0.001281768 5 1 0.000088634 -0.000192780 -0.000124979 6 1 -0.000105162 0.000186624 -0.000301886 7 6 0.000240341 0.000964347 0.000231113 8 1 0.000102377 0.000253053 0.000267278 9 6 0.000849497 -0.001121020 0.000143831 10 1 0.000193431 -0.000308342 0.000208364 11 6 0.000074800 -0.000316963 -0.001924997 12 1 0.000010578 -0.000187114 -0.000606419 13 1 0.000313702 0.000379087 -0.000169532 14 6 -0.000663152 0.000906874 0.001871877 15 1 -0.000152811 0.000330534 0.000556126 16 1 -0.000352053 0.000317096 -0.000232975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924997 RMS 0.000618892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 14.23459 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128081 0.984307 0.274243 2 1 0 -2.393947 0.784212 1.296339 3 1 0 -2.505555 1.897205 -0.145953 4 6 0 2.095167 1.037376 0.077061 5 1 0 2.598163 1.764884 -0.531203 6 1 0 2.133096 1.196388 1.139232 7 6 0 -1.378646 0.161109 -0.426031 8 1 0 -1.137683 0.410427 -1.444172 9 6 0 1.462071 0.008209 -0.444968 10 1 0 1.440116 -0.122299 -1.513526 11 6 0 -0.791114 -1.135608 0.079068 12 1 0 -1.299451 -1.445121 0.985210 13 1 0 -0.958911 -1.908171 -0.665183 14 6 0 0.744722 -1.036004 0.377606 15 1 0 1.194682 -2.009309 0.203111 16 1 0 0.880444 -0.799087 1.426516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074896 0.000000 3 H 1.073515 1.825217 0.000000 4 C 4.228181 4.658634 4.685689 0.000000 5 H 4.857512 5.405811 5.119948 1.073433 0.000000 6 H 4.353253 4.548482 4.864148 1.074677 1.824782 7 C 1.315177 2.094195 2.088634 3.617779 4.289308 8 H 2.064746 3.037814 2.401448 3.627469 4.077329 9 C 3.789356 4.301535 4.404517 1.316248 2.093812 10 H 4.141584 4.839126 4.638639 2.074586 2.422290 11 C 2.513884 2.781462 3.491117 3.612822 4.502497 12 H 2.663498 2.502928 3.728989 4.302436 5.272099 13 H 3.258206 3.627096 4.140361 4.307501 5.114886 14 C 3.513593 3.742793 4.409323 2.492575 3.479389 15 H 4.472980 4.677303 5.392073 3.179473 4.093105 16 H 3.682316 3.639426 4.605175 2.582475 3.654746 6 7 8 9 10 6 H 0.000000 7 C 3.981731 0.000000 8 H 4.241428 1.075561 0.000000 9 C 2.090869 2.844892 2.814056 0.000000 10 H 3.042414 3.034532 2.633183 1.076722 0.000000 11 C 3.887564 1.510562 2.197862 2.580654 2.922591 12 H 4.334013 2.139591 3.061229 3.432722 3.936847 13 H 4.738640 2.124922 2.452484 3.095507 3.108754 14 C 2.737011 2.566633 2.992405 1.510496 2.212421 15 H 3.468924 3.424698 3.742805 2.135857 2.562789 16 H 2.373518 3.075288 3.711686 2.119545 3.068407 11 12 13 14 15 11 C 0.000000 12 H 1.084111 0.000000 13 H 1.085781 1.747621 0.000000 14 C 1.567749 2.171452 2.179553 0.000000 15 H 2.173045 2.674077 2.324248 1.086386 0.000000 16 H 2.173239 2.316043 2.998083 1.083864 1.749314 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5450841 2.3000835 1.8416667 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5192858932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685963108 A.U. after 10 cycles Convg = 0.9599D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D+01 1.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 2.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 7.87D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000841211 -0.000939641 0.001263974 2 1 -0.000149197 -0.000260391 -0.000129851 3 1 -0.000019917 -0.000050662 0.000283738 4 6 0.000370198 -0.000062692 -0.001332189 5 1 0.000092874 -0.000203478 -0.000127047 6 1 -0.000113834 0.000194745 -0.000325197 7 6 0.000230630 0.000998324 0.000238884 8 1 0.000100522 0.000259896 0.000272829 9 6 0.000913967 -0.001193359 0.000191860 10 1 0.000207894 -0.000323156 0.000230230 11 6 0.000121009 -0.000247553 -0.001996416 12 1 0.000013361 -0.000178928 -0.000608204 13 1 0.000317334 0.000380493 -0.000170887 14 6 -0.000726805 0.000974183 0.001886911 15 1 -0.000163520 0.000333042 0.000554573 16 1 -0.000353306 0.000319176 -0.000233208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996416 RMS 0.000641862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 14.52526 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. 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 RxCoord 1 0.00000 0.00000 2 -0.00112 0.29071 3 -0.00425 0.58131 4 -0.00887 0.87192 5 -0.01444 1.16251 6 -0.02047 1.45310 7 -0.02661 1.74370 8 -0.03259 2.03430 9 -0.03823 2.32488 10 -0.04336 2.61543 11 -0.04791 2.90589 12 -0.05184 3.19622 13 -0.05521 3.48647 14 -0.05810 3.77679 15 -0.06061 4.06725 16 -0.06281 4.35782 17 -0.06474 4.64845 18 -0.06644 4.93910 19 -0.06793 5.22977 20 -0.06924 5.52044 21 -0.07039 5.81110 22 -0.07141 6.10174 23 -0.07231 6.39237 24 -0.07312 6.68298 25 -0.07385 6.97360 26 -0.07451 7.26422 27 -0.07511 7.55486 28 -0.07567 7.84552 29 -0.07619 8.13619 30 -0.07668 8.42687 31 -0.07712 8.71756 32 -0.07753 9.00824 33 -0.07791 9.29892 34 -0.07826 9.58960 35 -0.07857 9.88028 36 -0.07885 10.17095 37 -0.07911 10.46162 38 -0.07933 10.75227 39 -0.07953 11.04287 40 -0.07970 11.33327 41 -0.07986 11.62304 42 -0.08001 11.91183 43 -0.08018 12.20092 44 -0.08039 12.49094 45 -0.08065 12.78138 46 -0.08097 13.07197 47 -0.08133 13.36261 48 -0.08174 13.65326 49 -0.08219 13.94392 50 -0.08266 14.23459 51 -0.08316 14.52526 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128081 0.984307 0.274243 2 1 0 -2.393947 0.784212 1.296339 3 1 0 -2.505555 1.897205 -0.145953 4 6 0 2.095167 1.037376 0.077061 5 1 0 2.598163 1.764884 -0.531203 6 1 0 2.133096 1.196388 1.139232 7 6 0 -1.378646 0.161109 -0.426031 8 1 0 -1.137683 0.410427 -1.444172 9 6 0 1.462071 0.008209 -0.444968 10 1 0 1.440116 -0.122299 -1.513526 11 6 0 -0.791114 -1.135608 0.079068 12 1 0 -1.299451 -1.445121 0.985210 13 1 0 -0.958911 -1.908171 -0.665183 14 6 0 0.744722 -1.036004 0.377606 15 1 0 1.194682 -2.009309 0.203111 16 1 0 0.880444 -0.799087 1.426516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074896 0.000000 3 H 1.073515 1.825217 0.000000 4 C 4.228181 4.658634 4.685689 0.000000 5 H 4.857512 5.405811 5.119948 1.073433 0.000000 6 H 4.353253 4.548482 4.864148 1.074677 1.824782 7 C 1.315177 2.094195 2.088634 3.617779 4.289308 8 H 2.064746 3.037814 2.401448 3.627469 4.077329 9 C 3.789356 4.301535 4.404517 1.316248 2.093812 10 H 4.141584 4.839126 4.638639 2.074586 2.422290 11 C 2.513884 2.781462 3.491117 3.612822 4.502497 12 H 2.663498 2.502928 3.728989 4.302436 5.272099 13 H 3.258206 3.627096 4.140361 4.307501 5.114886 14 C 3.513593 3.742793 4.409323 2.492575 3.479389 15 H 4.472980 4.677303 5.392073 3.179473 4.093105 16 H 3.682316 3.639426 4.605175 2.582475 3.654746 6 7 8 9 10 6 H 0.000000 7 C 3.981731 0.000000 8 H 4.241428 1.075561 0.000000 9 C 2.090869 2.844892 2.814056 0.000000 10 H 3.042414 3.034532 2.633183 1.076722 0.000000 11 C 3.887564 1.510562 2.197862 2.580654 2.922591 12 H 4.334013 2.139591 3.061229 3.432722 3.936847 13 H 4.738640 2.124922 2.452484 3.095507 3.108754 14 C 2.737011 2.566633 2.992405 1.510496 2.212421 15 H 3.468924 3.424698 3.742805 2.135857 2.562789 16 H 2.373518 3.075288 3.711686 2.119545 3.068407 11 12 13 14 15 11 C 0.000000 12 H 1.084111 0.000000 13 H 1.085781 1.747621 0.000000 14 C 1.567749 2.171452 2.179553 0.000000 15 H 2.173045 2.674077 2.324248 1.086386 0.000000 16 H 2.173239 2.316043 2.998083 1.083864 1.749314 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5450841 2.3000835 1.8416667 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17081 -11.16893 -11.16868 -11.16834 -11.15525 Alpha occ. eigenvalues -- -11.15308 -1.09660 -1.04723 -0.97450 -0.86657 Alpha occ. eigenvalues -- -0.77280 -0.73498 -0.65890 -0.62579 -0.60695 Alpha occ. eigenvalues -- -0.58477 -0.55960 -0.52445 -0.49494 -0.48051 Alpha occ. eigenvalues -- -0.45794 -0.35926 -0.35730 Alpha virt. eigenvalues -- 0.18217 0.20535 0.27614 0.28313 0.31244 Alpha virt. eigenvalues -- 0.31901 0.32826 0.33863 0.36000 0.37680 Alpha virt. eigenvalues -- 0.40295 0.41960 0.45516 0.47535 0.56154 Alpha virt. eigenvalues -- 0.59547 0.61969 0.84029 0.92762 0.93383 Alpha virt. eigenvalues -- 0.95354 0.96859 1.01530 1.02798 1.05419 Alpha virt. eigenvalues -- 1.09101 1.09794 1.10899 1.12273 1.13498 Alpha virt. eigenvalues -- 1.19237 1.19761 1.28370 1.30671 1.34473 Alpha virt. eigenvalues -- 1.34735 1.36306 1.38164 1.40520 1.41535 Alpha virt. eigenvalues -- 1.42868 1.45753 1.60127 1.65603 1.71883 Alpha virt. eigenvalues -- 1.75700 1.81782 1.96442 2.18895 2.25567 Alpha virt. eigenvalues -- 2.59156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192937 0.399849 0.396794 -0.000187 0.000007 -0.000004 2 H 0.399849 0.473334 -0.021908 -0.000008 0.000000 0.000000 3 H 0.396794 -0.021908 0.467403 0.000004 0.000000 0.000000 4 C -0.000187 -0.000008 0.000004 5.185718 0.395498 0.400353 5 H 0.000007 0.000000 0.000000 0.395498 0.468542 -0.021714 6 H -0.000004 0.000000 0.000000 0.400353 -0.021714 0.468368 7 C 0.546320 -0.054963 -0.051144 0.000882 0.000030 0.000036 8 H -0.041927 0.002361 -0.002243 0.000086 0.000001 0.000002 9 C -0.000532 0.000018 0.000005 0.547984 -0.051127 -0.054988 10 H -0.000009 0.000001 -0.000001 -0.040355 -0.001969 0.002287 11 C -0.078548 -0.001773 0.002566 0.000659 -0.000072 0.000029 12 H 0.000687 0.002108 0.000036 -0.000053 0.000001 -0.000003 13 H 0.001811 0.000036 -0.000063 -0.000018 0.000001 0.000000 14 C 0.001560 0.000006 -0.000068 -0.082130 0.002736 -0.001953 15 H -0.000038 -0.000001 0.000000 0.000936 -0.000065 0.000082 16 H 0.000417 0.000012 -0.000001 0.001388 0.000087 0.002565 7 8 9 10 11 12 1 C 0.546320 -0.041927 -0.000532 -0.000009 -0.078548 0.000687 2 H -0.054963 0.002361 0.000018 0.000001 -0.001773 0.002108 3 H -0.051144 -0.002243 0.000005 -0.000001 0.002566 0.000036 4 C 0.000882 0.000086 0.547984 -0.040355 0.000659 -0.000053 5 H 0.000030 0.000001 -0.051127 -0.001969 -0.000072 0.000001 6 H 0.000036 0.000002 -0.054988 0.002287 0.000029 -0.000003 7 C 5.267908 0.400302 -0.014465 -0.000284 0.270337 -0.048009 8 H 0.400302 0.459160 0.001387 0.000543 -0.040955 0.002187 9 C -0.014465 0.001387 5.279075 0.398655 -0.071382 0.003208 10 H -0.000284 0.000543 0.398655 0.460707 0.000550 -0.000016 11 C 0.270337 -0.040955 -0.071382 0.000550 5.452082 0.392443 12 H -0.048009 0.002187 0.003208 -0.000016 0.392443 0.490043 13 H -0.049143 -0.001207 0.001542 0.000412 0.387921 -0.023795 14 C -0.076345 -0.000247 0.274424 -0.039581 0.232081 -0.038529 15 H 0.003712 -0.000010 -0.048929 -0.000448 -0.045100 0.000748 16 H 0.001746 -0.000002 -0.053037 0.002260 -0.040940 -0.003925 13 14 15 16 1 C 0.001811 0.001560 -0.000038 0.000417 2 H 0.000036 0.000006 -0.000001 0.000012 3 H -0.000063 -0.000068 0.000000 -0.000001 4 C -0.000018 -0.082130 0.000936 0.001388 5 H 0.000001 0.002736 -0.000065 0.000087 6 H 0.000000 -0.001953 0.000082 0.002565 7 C -0.049143 -0.076345 0.003712 0.001746 8 H -0.001207 -0.000247 -0.000010 -0.000002 9 C 0.001542 0.274424 -0.048929 -0.053037 10 H 0.000412 -0.039581 -0.000448 0.002260 11 C 0.387921 0.232081 -0.045100 -0.040940 12 H -0.023795 -0.038529 0.000748 -0.003925 13 H 0.511287 -0.045741 -0.003067 0.002657 14 C -0.045741 5.438929 0.384934 0.393827 15 H -0.003067 0.384934 0.509023 -0.023444 16 H 0.002657 0.393827 -0.023444 0.496183 Mulliken atomic charges: 1 1 C -0.419136 2 H 0.200929 3 H 0.208617 4 C -0.410758 5 H 0.208044 6 H 0.204941 7 C -0.196920 8 H 0.220561 9 C -0.211836 10 H 0.217248 11 C -0.459897 12 H 0.222869 13 H 0.217367 14 C -0.443904 15 H 0.221667 16 H 0.220207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009591 4 C 0.002227 7 C 0.023642 9 C 0.005412 11 C -0.019661 14 C -0.002029 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.131750 2 H 0.033351 3 H 0.031489 4 C -0.129987 5 H 0.032927 6 H 0.036483 7 C 0.015385 8 H 0.015367 9 C 0.009517 10 H 0.017325 11 C 0.103973 12 H -0.032773 13 H -0.033135 14 C 0.100150 15 H -0.042382 16 H -0.025941 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066910 2 H 0.000000 3 H 0.000000 4 C -0.060577 5 H 0.000000 6 H 0.000000 7 C 0.030752 8 H 0.000000 9 C 0.026842 10 H 0.000000 11 C 0.038065 12 H 0.000000 13 H 0.000000 14 C 0.031827 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 718.9112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0714 Y= -0.3302 Z= -0.0532 Tot= 0.3420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8526 YY= -38.0956 ZZ= -36.5136 XY= 0.1858 XZ= -0.8548 YZ= -0.1714 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0320 YY= 0.7250 ZZ= 2.3070 XY= 0.1858 XZ= -0.8548 YZ= -0.1714 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1471 YYY= 0.0172 ZZZ= -0.8421 XYY= 0.2586 XXY= 7.2653 XXZ= 2.5421 XZZ= 0.3688 YZZ= 0.6673 YYZ= -1.5434 XYZ= 0.5032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -678.5562 YYYY= -258.1511 ZZZZ= -95.8390 XXXY= 1.2544 XXXZ= -2.1750 YYYX= -3.3814 YYYZ= 4.2705 ZZZX= 4.9719 ZZZY= 5.6536 XXYY= -133.6391 XXZZ= -115.5087 YYZZ= -60.2457 XXYZ= 0.3970 YYXZ= 2.6098 ZZXY= 1.6497 N-N= 2.195192858932D+02 E-N=-9.773026550848D+02 KE= 2.312685389950D+02 Exact polarizability: 54.430 0.995 61.450 -4.636 4.672 52.107 Approx polarizability: 39.775 0.659 52.484 -4.074 6.376 48.762 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000841211 -0.000939641 0.001263974 2 1 -0.000149197 -0.000260391 -0.000129851 3 1 -0.000019917 -0.000050662 0.000283738 4 6 0.000370198 -0.000062692 -0.001332189 5 1 0.000092874 -0.000203478 -0.000127047 6 1 -0.000113834 0.000194745 -0.000325197 7 6 0.000230630 0.000998324 0.000238884 8 1 0.000100522 0.000259896 0.000272829 9 6 0.000913967 -0.001193359 0.000191860 10 1 0.000207894 -0.000323156 0.000230230 11 6 0.000121009 -0.000247553 -0.001996416 12 1 0.000013361 -0.000178928 -0.000608204 13 1 0.000317334 0.000380493 -0.000170887 14 6 -0.000726805 0.000974183 0.001886911 15 1 -0.000163520 0.000333042 0.000554573 16 1 -0.000353306 0.000319176 -0.000233208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996416 RMS 0.000641862 This type of calculation cannot be archived. QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 6 minutes 42.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 18:05:00 2012.