Entering Link 1 = C:\G09W\l1.exe PID= 6100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 07-Dec-2012 ****************************************** %chk=C:\Users\Doctor\Documents\3rdyearlab\mod3\cope\ALLYL_CHAIR_TS_GUESS_1_FREQ_ OPT_IRC_1.chk ---------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) hf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4125 0.00013 -0.27772 H 1.8043 -0.00015 -1.27969 C 0.97719 -1.2059 0.25707 H 0.82296 -1.27726 1.3178 H 1.30122 -2.12563 -0.19768 C -1.41247 -0.00045 0.27771 H -1.80417 -0.00089 1.27973 C -0.97751 1.20603 -0.25641 H -0.8238 1.27838 -1.31714 H -1.30131 2.12534 0.19943 C -0.97669 -1.2063 -0.25708 H -0.82241 -1.27755 -1.31779 H -1.30031 -2.12619 0.19764 C 0.97697 1.20641 0.2564 H 0.82313 1.27867 1.31712 H 1.3005 2.12584 -0.19937 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412500 0.000129 -0.277716 2 1 0 1.804299 -0.000154 -1.279688 3 6 0 0.977186 -1.205904 0.257072 4 1 0 0.822957 -1.277258 1.317795 5 1 0 1.301223 -2.125632 -0.197677 6 6 0 -1.412474 -0.000454 0.277713 7 1 0 -1.804167 -0.000894 1.279728 8 6 0 -0.977505 1.206029 -0.256406 9 1 0 -0.823796 1.278380 -1.317135 10 1 0 -1.301314 2.125338 0.199428 11 6 0 -0.976693 -1.206301 -0.257075 12 1 0 -0.822411 -1.277549 -1.317786 13 1 0 -1.300309 -2.126188 0.197640 14 6 0 0.976967 1.206408 0.256403 15 1 0 0.823131 1.278671 1.317120 16 1 0 1.300502 2.125844 -0.199367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389249 2.121221 0.000000 4 H 2.127189 3.056296 1.074249 0.000000 5 H 2.130176 2.437517 1.075963 1.801425 0.000000 6 C 2.879059 3.573951 2.676567 2.776536 3.479444 7 H 3.573875 4.423984 3.199031 2.921016 4.042361 8 C 2.677083 3.200065 3.146728 3.447678 4.036832 9 H 2.777650 2.922830 3.448671 4.023175 4.166076 10 H 3.479794 4.043554 4.036342 4.164244 5.000164 11 C 2.676592 3.199132 2.020394 2.392486 2.457153 12 H 2.776515 2.921095 2.392459 3.107012 2.546313 13 H 3.479442 4.042414 2.457120 2.546309 2.631396 14 C 1.389274 2.121284 2.412312 2.705341 3.378435 15 H 2.127329 3.056386 2.705651 2.555929 3.756656 16 H 2.130105 2.437370 3.378375 3.756452 4.251476 6 7 8 9 10 6 C 0.000000 7 H 1.075852 0.000000 8 C 1.389274 2.121259 0.000000 9 H 2.127322 3.056365 1.074247 0.000000 10 H 2.130135 2.437370 1.075995 1.801478 0.000000 11 C 1.389234 2.121198 2.412330 2.705687 3.378401 12 H 2.127149 3.056268 2.705317 2.555929 3.756451 13 H 2.130197 2.437552 3.378466 3.756686 4.251526 14 C 2.677013 3.199919 2.020627 2.392478 2.457284 15 H 2.777491 2.922564 2.392394 3.106713 2.545456 16 H 3.479797 4.043477 2.457362 2.545632 2.632201 11 12 13 14 15 11 C 0.000000 12 H 1.074238 0.000000 13 H 1.075958 1.801414 0.000000 14 C 3.146683 3.447590 4.036785 0.000000 15 H 3.448557 4.023034 4.165969 1.074248 0.000000 16 H 4.036352 4.164217 5.000161 1.075994 1.801477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5907657 4.0335287 2.4716205 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7585620213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.619322415 A.U. after 11 cycles Convg = 0.3394D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-01 2.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 2.12D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20676 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88000 0.88842 0.89365 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06963 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09168 1.12130 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40628 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45972 1.48854 1.61263 1.62734 1.67682 Alpha virt. eigenvalues -- 1.77715 1.95837 2.00060 2.28237 2.30807 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303749 0.407689 0.438388 -0.049749 -0.044469 -0.052655 2 H 0.407689 0.468731 -0.042384 0.002275 -0.002378 0.000010 3 C 0.438388 -0.042384 5.373166 0.397080 0.387644 -0.055839 4 H -0.049749 0.002275 0.397080 0.474431 -0.024078 -0.006391 5 H -0.044469 -0.002378 0.387644 -0.024078 0.471732 0.001083 6 C -0.052655 0.000010 -0.055839 -0.006391 0.001083 5.303755 7 H 0.000010 0.000004 0.000214 0.000399 -0.000016 0.407687 8 C -0.055759 0.000219 -0.018448 0.000461 0.000187 0.438515 9 H -0.006377 0.000396 0.000460 -0.000005 -0.000011 -0.049729 10 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.044492 11 C -0.055836 0.000214 0.093398 -0.020996 -0.010553 0.438388 12 H -0.006389 0.000399 -0.020996 0.000959 -0.000561 -0.049754 13 H 0.001083 -0.000016 -0.010555 -0.000561 -0.000292 -0.044465 14 C 0.438510 -0.042368 -0.112863 0.000554 0.003385 -0.055769 15 H -0.049728 0.002274 0.000553 0.001856 -0.000042 -0.006381 16 H -0.044494 -0.002380 0.003387 -0.000042 -0.000062 0.001083 7 8 9 10 11 12 1 C 0.000010 -0.055759 -0.006377 0.001083 -0.055836 -0.006389 2 H 0.000004 0.000219 0.000396 -0.000016 0.000214 0.000399 3 C 0.000214 -0.018448 0.000460 0.000187 0.093398 -0.020996 4 H 0.000399 0.000461 -0.000005 -0.000011 -0.020996 0.000959 5 H -0.000016 0.000187 -0.000011 0.000000 -0.010553 -0.000561 6 C 0.407687 0.438515 -0.049729 -0.044492 0.438388 -0.049754 7 H 0.468744 -0.042372 0.002274 -0.002380 -0.042388 0.002276 8 C -0.042372 5.373003 0.397080 0.387642 -0.112855 0.000554 9 H 0.002274 0.397080 0.474393 -0.024083 0.000552 0.001856 10 H -0.002380 0.387642 -0.024083 0.471786 0.003386 -0.000042 11 C -0.042388 -0.112855 0.000552 0.003386 5.373156 0.397080 12 H 0.002276 0.000554 0.001856 -0.000042 0.397080 0.474431 13 H -0.002377 0.003385 -0.000042 -0.000062 0.387647 -0.024077 14 C 0.000219 0.093282 -0.020984 -0.010541 -0.018449 0.000461 15 H 0.000396 -0.020992 0.000957 -0.000563 0.000460 -0.000005 16 H -0.000016 -0.010538 -0.000563 -0.000292 0.000187 -0.000011 13 14 15 16 1 C 0.001083 0.438510 -0.049728 -0.044494 2 H -0.000016 -0.042368 0.002274 -0.002380 3 C -0.010555 -0.112863 0.000553 0.003387 4 H -0.000561 0.000554 0.001856 -0.000042 5 H -0.000292 0.003385 -0.000042 -0.000062 6 C -0.044465 -0.055769 -0.006381 0.001083 7 H -0.002377 0.000219 0.000396 -0.000016 8 C 0.003385 0.093282 -0.020992 -0.010538 9 H -0.000042 -0.020984 0.000957 -0.000563 10 H -0.000062 -0.010541 -0.000563 -0.000292 11 C 0.387647 -0.018449 0.000460 0.000187 12 H -0.024077 0.000461 -0.000005 -0.000011 13 H 0.471718 0.000187 -0.000011 0.000000 14 C 0.000187 5.373010 0.397083 0.387643 15 H -0.000011 0.397083 0.474398 -0.024083 16 H 0.000000 0.387643 -0.024083 0.471792 Mulliken atomic charges: 1 1 C -0.225055 2 H 0.207332 3 C -0.433390 4 H 0.223818 5 H 0.218431 6 C -0.225046 7 H 0.207327 8 C -0.433365 9 H 0.223825 10 H 0.218397 11 C -0.433391 12 H 0.223820 13 H 0.218440 14 C -0.433361 15 H 0.223828 16 H 0.218390 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017723 3 C 0.008860 6 C -0.017719 8 C 0.008858 11 C 0.008869 14 C 0.008856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212495 2 H 0.027449 3 C 0.084247 4 H -0.009753 5 H 0.018033 6 C -0.212488 7 H 0.027443 8 C 0.084229 9 H -0.009718 10 H 0.018005 11 C 0.084229 12 H -0.009749 13 H 0.018047 14 C 0.084244 15 H -0.009722 16 H 0.017998 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185046 2 H 0.000000 3 C 0.092526 4 H 0.000000 5 H 0.000000 6 C -0.185045 7 H 0.000000 8 C 0.092516 9 H 0.000000 10 H 0.000000 11 C 0.092528 12 H 0.000000 13 H 0.000000 14 C 0.092520 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3737 YY= -35.6421 ZZ= -36.8763 XY= -0.0018 XZ= -2.0238 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3220 ZZ= 2.0877 XY= -0.0018 XZ= -2.0238 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0056 ZZZ= 0.0001 XYY= -0.0002 XXY= -0.0038 XXZ= -0.0009 XZZ= -0.0001 YZZ= 0.0035 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6601 YYYY= -308.2106 ZZZZ= -86.4988 XXXY= -0.0120 XXXZ= -13.2311 YYYX= -0.0031 YYYZ= -0.0021 ZZZX= -2.6508 ZZZY= -0.0009 XXYY= -111.4784 XXZZ= -73.4633 YYZZ= -68.8253 XXYZ= -0.0013 YYXZ= -4.0227 ZZXY= -0.0010 N-N= 2.317585620213D+02 E-N=-1.001858051629D+03 KE= 2.312268128785D+02 Exact polarizability: 64.161 -0.002 70.939 -5.801 -0.001 49.766 Approx polarizability: 63.867 -0.002 69.190 -7.397 -0.002 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007680 0.000045963 -0.000016364 2 1 -0.000002797 0.000005440 -0.000000923 3 6 -0.000015835 -0.000012766 0.000026336 4 1 -0.000018932 -0.000008402 -0.000004944 5 1 0.000001599 -0.000014947 -0.000021665 6 6 -0.000005298 0.000057726 0.000034882 7 1 -0.000000197 0.000003893 0.000000666 8 6 -0.000019176 -0.000016665 0.000002583 9 1 0.000021128 -0.000006499 0.000006799 10 1 0.000001172 -0.000000320 -0.000003448 11 6 0.000028372 -0.000013866 -0.000033576 12 1 0.000017365 -0.000011910 -0.000004641 13 1 -0.000005600 -0.000013956 0.000025629 14 6 0.000030165 -0.000010657 -0.000007133 15 1 -0.000016089 -0.000007569 -0.000007177 16 1 -0.000008198 0.000004536 0.000002976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057726 RMS 0.000017992 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 0.3144 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 1.412503 -0.006808 -0.277711 2 1 0 1.804309 -0.003030 -1.279682 3 6 0 0.999965 -1.202407 0.260301 4 1 0 0.812447 -1.274863 1.315001 5 1 0 1.301117 -2.126745 -0.199851 6 6 0 -1.412472 -0.007391 0.277710 7 1 0 -1.804177 -0.003771 1.279721 8 6 0 -0.954724 1.209526 -0.253191 9 1 0 -0.834343 1.280784 -1.319931 10 1 0 -1.301395 2.124230 0.197264 11 6 0 -0.999470 -1.202813 -0.260303 12 1 0 -0.811901 -1.275151 -1.314991 13 1 0 -1.300195 -2.127300 0.199818 14 6 0 0.954188 1.209895 0.253188 15 1 0 0.833681 1.281077 1.319921 16 1 0 1.300583 2.124736 -0.197201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.374446 2.111165 0.000000 4 H 2.122443 3.055115 1.073688 0.000000 5 H 2.124288 2.435036 1.075562 1.805347 0.000000 6 C 2.879058 3.573956 2.692251 2.762738 3.476102 7 H 3.573883 4.423993 3.215456 2.909234 4.042153 8 C 2.661547 3.183746 3.146729 3.428456 4.027699 9 H 2.791493 2.934669 3.468148 4.023198 4.174448 10 H 3.483126 4.043761 4.045583 4.155900 5.000156 11 C 2.692275 3.215554 2.066100 2.402045 2.479920 12 H 2.762718 2.909311 2.402018 3.091175 2.536452 13 H 3.476097 4.042200 2.479883 2.536442 2.631835 14 C 1.404377 2.131569 2.412747 2.705839 3.385081 15 H 2.132161 3.057611 2.705206 2.556034 3.760512 16 H 2.135997 2.439855 3.371877 3.752640 4.251481 6 7 8 9 10 6 C 0.000000 7 H 1.075859 0.000000 8 C 1.404377 2.131544 0.000000 9 H 2.132155 3.057589 1.075874 0.000000 10 H 2.136029 2.439855 1.076928 1.797616 0.000000 11 C 1.374432 2.111144 2.412765 2.705242 3.371905 12 H 2.122403 3.055086 2.705815 2.556037 3.752641 13 H 2.124309 2.435071 3.385111 3.760544 4.251532 14 C 2.661478 3.183604 1.974934 2.382976 2.434500 15 H 2.791336 2.934408 2.382896 3.122679 2.555350 16 H 3.483127 4.043684 2.434575 2.555522 2.631710 11 12 13 14 15 11 C 0.000000 12 H 1.073677 0.000000 13 H 1.075557 1.805335 0.000000 14 C 3.146683 3.428368 4.027650 0.000000 15 H 3.468035 4.023059 4.174338 1.075875 0.000000 16 H 4.045592 4.155872 5.000148 1.076928 1.797614 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906588 4.0326998 2.4712932 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7572297725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.620543143 A.U. after 10 cycles Convg = 0.7774D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.11D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 2.16D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 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 0.000052604 -0.003511578 -0.000366517 2 1 0.000047401 -0.000128069 0.000014155 3 6 0.012537659 0.001217499 0.002223515 4 1 -0.000510515 0.000151001 -0.000501299 5 1 0.000059694 0.000075220 -0.000032513 6 6 -0.000064331 -0.003499909 0.000385055 7 1 -0.000050544 -0.000129661 -0.000014478 8 6 0.012664830 0.002325862 0.001543724 9 1 -0.000378794 0.000060679 0.000260032 10 1 0.000006027 -0.000193602 -0.000169067 11 6 -0.012525459 0.001211058 -0.002230801 12 1 0.000508817 0.000147665 0.000491697 13 1 -0.000063488 0.000076259 0.000036534 14 6 -0.012654680 0.002326617 -0.001548350 15 1 0.000383885 0.000059714 -0.000260331 16 1 -0.000013106 -0.000188754 0.000168644 ------------------------------------------------------------------- Cartesian Forces: Max 0.012664830 RMS 0.003790456 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 = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 0.31441 # 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 1.412465 -0.013290 -0.278156 2 1 0 1.805902 -0.005634 -1.279428 3 6 0 1.022764 -1.199746 0.263661 4 1 0 0.800992 -1.272337 1.310806 5 1 0 1.303520 -2.127628 -0.201095 6 6 0 -1.412444 -0.013871 0.278162 7 1 0 -1.805833 -0.006386 1.279455 8 6 0 -0.931766 1.213383 -0.249837 9 1 0 -0.842066 1.282660 -1.320891 10 1 0 -1.301803 2.122907 0.194558 11 6 0 -1.022262 -1.200160 -0.263671 12 1 0 -0.800479 -1.272650 -1.310820 13 1 0 -1.302620 -2.128162 0.201085 14 6 0 0.931243 1.213754 0.249837 15 1 0 0.841477 1.282971 1.320891 16 1 0 1.300920 2.123440 -0.194520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.361290 2.102458 0.000000 4 H 2.117522 3.053472 1.072830 0.000000 5 H 2.118545 2.432704 1.075076 1.808287 0.000000 6 C 2.879166 3.575459 2.708643 2.747616 3.474783 7 H 3.575422 4.426343 3.233714 2.898130 4.044722 8 C 2.645931 3.168736 3.147548 3.408352 4.020104 9 H 2.801730 2.945022 3.485790 4.019139 4.181812 10 H 3.486265 4.044892 4.055663 4.146738 5.001130 11 C 2.708646 3.233754 2.111920 2.410071 2.504670 12 H 2.747636 2.898195 2.410087 3.072073 2.527704 13 H 3.474772 4.044744 2.504652 2.527667 2.636989 14 C 1.419855 2.142565 2.415274 2.706154 3.392162 15 H 2.136181 3.058149 2.704530 2.555649 3.763258 16 H 2.141274 2.442333 3.366136 3.747965 4.251075 6 7 8 9 10 6 C 0.000000 7 H 1.075824 0.000000 8 C 1.419854 2.142560 0.000000 9 H 2.136187 3.058151 1.077034 0.000000 10 H 2.141273 2.442321 1.077798 1.792752 0.000000 11 C 1.361289 2.102455 2.415279 2.704548 3.366139 12 H 2.117520 3.053471 2.706156 2.555668 3.747972 13 H 2.118545 2.432702 3.392165 3.763274 4.251074 14 C 2.645889 3.168665 1.928854 2.369927 2.411661 15 H 2.801649 2.944895 2.369899 3.132623 2.562765 16 H 3.486240 4.044834 2.411671 2.562813 2.631644 11 12 13 14 15 11 C 0.000000 12 H 1.072830 0.000000 13 H 1.075075 1.808287 0.000000 14 C 3.147515 3.408330 4.020065 0.000000 15 H 3.485728 4.019094 4.181739 1.077036 0.000000 16 H 4.055648 4.146738 5.001105 1.077796 1.792749 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5883064 4.0304780 2.4695097 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7422624774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623960913 A.U. after 10 cycles Convg = 0.6523D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.34D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009495 -0.005618934 -0.000688813 2 1 0.000163532 -0.000211899 0.000035478 3 6 0.022669181 0.001870429 0.003933044 4 1 -0.000826135 0.000252088 -0.000677798 5 1 0.000349706 0.000021058 0.000001122 6 6 -0.000010266 -0.005620370 0.000687729 7 1 -0.000164646 -0.000212086 -0.000035928 8 6 0.022887303 0.003813477 0.003332952 9 1 -0.000528273 0.000132929 0.000219727 10 1 0.000089260 -0.000251227 -0.000250465 11 6 -0.022669847 0.001861776 -0.003932232 12 1 0.000826068 0.000252241 0.000676973 13 1 -0.000349845 0.000020717 -0.000001042 14 6 -0.022886068 0.003806171 -0.003329428 15 1 0.000529558 0.000133830 -0.000220634 16 1 -0.000089022 -0.000250201 0.000249315 ------------------------------------------------------------------- Cartesian Forces: Max 0.022887303 RMS 0.006819706 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 0.62870 # 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 1.412400 -0.018867 -0.278837 2 1 0 1.808391 -0.007777 -1.279017 3 6 0 1.045708 -1.197813 0.267346 4 1 0 0.790754 -1.269766 1.306207 5 1 0 1.309353 -2.128452 -0.201022 6 6 0 -1.412379 -0.019449 0.278843 7 1 0 -1.808332 -0.008531 1.279040 8 6 0 -0.908668 1.217057 -0.246197 9 1 0 -0.847340 1.284312 -1.320611 10 1 0 -1.300641 2.121377 0.192208 11 6 0 -1.045207 -1.198236 -0.267356 12 1 0 -0.790241 -1.270075 -1.306222 13 1 0 -1.308453 -2.128989 0.201012 14 6 0 0.908146 1.217421 0.246198 15 1 0 0.846761 1.284632 1.320612 16 1 0 1.299759 2.121912 -0.192175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.350071 2.095020 0.000000 4 H 2.112713 3.051489 1.072106 0.000000 5 H 2.113533 2.430715 1.074694 1.810533 0.000000 6 C 2.879303 3.577768 2.725962 2.733599 3.476492 7 H 3.577737 4.429937 3.253223 2.889065 4.050261 8 C 2.629816 3.154259 3.148795 3.388551 4.014236 9 H 2.808913 2.953664 3.502311 4.013333 4.189483 10 H 3.487567 4.045229 4.065467 4.137001 5.002774 11 C 2.725963 3.253256 2.158201 2.419084 2.532520 12 H 2.733618 2.889122 2.419101 3.053577 2.523208 13 H 3.476480 4.050277 2.532502 2.523171 2.648498 14 C 1.434693 2.153563 2.419240 2.706196 3.399388 15 H 2.139462 3.058288 2.703975 2.555053 3.765436 16 H 2.145491 2.444485 3.360993 3.742688 4.250384 6 7 8 9 10 6 C 0.000000 7 H 1.075775 0.000000 8 C 1.434691 2.153557 0.000000 9 H 2.139467 3.058290 1.078263 0.000000 10 H 2.145490 2.444476 1.078719 1.787395 0.000000 11 C 1.350070 2.095018 2.419242 2.703987 3.360994 12 H 2.112713 3.051489 2.706197 2.555066 3.742692 13 H 2.113532 2.430713 3.399389 3.765447 4.250382 14 C 2.629781 3.154199 1.882356 2.353953 2.387214 15 H 2.808847 2.953560 2.353930 3.137840 2.566081 16 H 3.487546 4.045181 2.387222 2.566120 2.628655 11 12 13 14 15 11 C 0.000000 12 H 1.072107 0.000000 13 H 1.074694 1.810534 0.000000 14 C 3.148766 3.388534 4.014201 0.000000 15 H 3.502259 4.013298 4.189422 1.078263 0.000000 16 H 4.065452 4.137000 5.002751 1.078719 1.787392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849498 4.0264525 2.4666329 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7198612132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.628951568 A.U. after 11 cycles Convg = 0.3464D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-14 2.42D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096491 -0.006002445 -0.001163276 2 1 0.000315306 -0.000201126 0.000059937 3 6 0.029228923 0.001585708 0.005324837 4 1 -0.000917226 0.000288686 -0.000777242 5 1 0.000878521 -0.000031316 0.000121326 6 6 0.000096067 -0.006003388 0.001162612 7 1 -0.000316236 -0.000201395 -0.000060300 8 6 0.029366952 0.004494341 0.004743077 9 1 -0.000354763 0.000149069 0.000300054 10 1 0.000289155 -0.000271587 -0.000263451 11 6 -0.029229605 0.001573324 -0.005324763 12 1 0.000917124 0.000289030 0.000777192 13 1 -0.000878445 -0.000031721 -0.000121351 14 6 -0.029365768 0.004484668 -0.004741634 15 1 0.000355661 0.000149748 -0.000299979 16 1 -0.000289175 -0.000271595 0.000262960 ------------------------------------------------------------------- Cartesian Forces: Max 0.029366952 RMS 0.008733434 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 0.94299 # 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 1.412248 -0.023339 -0.279775 2 1 0 1.811856 -0.009152 -1.278424 3 6 0 1.068839 -1.196648 0.271388 4 1 0 0.782311 -1.267489 1.301470 5 1 0 1.319734 -2.129256 -0.199449 6 6 0 -1.412228 -0.023921 0.279781 7 1 0 -1.811805 -0.009909 1.278445 8 6 0 -0.885588 1.220384 -0.242236 9 1 0 -0.849371 1.285625 -1.319079 10 1 0 -1.297370 2.119828 0.190297 11 6 0 -1.068339 -1.197081 -0.271398 12 1 0 -0.781800 -1.267794 -1.301486 13 1 0 -1.318833 -2.129798 0.199438 14 6 0 0.885066 1.220740 0.242238 15 1 0 0.848799 1.285950 1.319081 16 1 0 1.296488 2.120362 -0.190269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.341031 2.089052 0.000000 4 H 2.108333 3.049463 1.071534 0.000000 5 H 2.109479 2.429241 1.074427 1.812243 0.000000 6 C 2.879370 3.580913 2.744276 2.721454 3.482200 7 H 3.580887 4.434918 3.274236 2.882963 4.059844 8 C 2.613103 3.140326 3.150498 3.369633 4.010657 9 H 2.812198 2.959769 3.517214 4.006002 4.197619 10 H 3.486570 4.044378 4.074866 4.127190 5.005583 11 C 2.744277 3.274263 2.205027 2.429769 2.564570 12 H 2.721472 2.883013 2.429786 3.036745 2.524489 13 H 3.482186 4.059856 2.564551 2.524452 2.668548 14 C 1.448500 2.164253 2.424538 2.706255 3.406831 15 H 2.141974 3.058072 2.703585 2.554365 3.767140 16 H 2.148689 2.446328 3.356711 3.737271 4.249692 6 7 8 9 10 6 C 0.000000 7 H 1.075727 0.000000 8 C 1.448498 2.164248 0.000000 9 H 2.141978 3.058074 1.079425 0.000000 10 H 2.148688 2.446321 1.079653 1.781801 0.000000 11 C 1.341031 2.089050 2.424539 2.703592 3.356711 12 H 2.108332 3.049463 2.706255 2.554374 3.737274 13 H 2.109478 2.429239 3.406831 3.767147 4.249690 14 C 2.613073 3.140276 1.835737 2.334565 2.360950 15 H 2.812143 2.959682 2.334547 3.137463 2.564284 16 H 3.486551 4.044336 2.360956 2.564314 2.621627 11 12 13 14 15 11 C 0.000000 12 H 1.071534 0.000000 13 H 1.074427 1.812244 0.000000 14 C 3.150472 3.369619 4.010624 0.000000 15 H 3.517170 4.005975 4.197566 1.079425 0.000000 16 H 4.074852 4.127189 5.005560 1.079653 1.781799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807300 4.0202803 2.4626228 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6868010190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.634816812 A.U. after 11 cycles Convg = 0.3006D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+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= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-14 2.46D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 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 -0.000273565 -0.005133862 -0.001588648 2 1 0.000463106 -0.000110545 0.000088350 3 6 0.032427214 0.000857414 0.006261317 4 1 -0.000769654 0.000255473 -0.000796091 5 1 0.001560751 -0.000066315 0.000306443 6 6 0.000273051 -0.005134663 0.001587998 7 1 -0.000463882 -0.000110861 -0.000088640 8 6 0.032028827 0.004347623 0.005661397 9 1 -0.000002298 0.000124637 0.000399106 10 1 0.000572935 -0.000261325 -0.000221055 11 6 -0.032427698 0.000843571 -0.006261164 12 1 0.000769623 0.000255791 0.000796066 13 1 -0.001560655 -0.000067029 -0.000306492 14 6 -0.032027909 0.004336502 -0.005660235 15 1 0.000003010 0.000125069 -0.000399030 16 1 -0.000572856 -0.000261481 0.000220677 ------------------------------------------------------------------- Cartesian Forces: Max 0.032427698 RMS 0.009578230 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 1.25725 # 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 1.411971 -0.026684 -0.280934 2 1 0 1.816300 -0.009509 -1.277598 3 6 0 1.092217 -1.196139 0.275768 4 1 0 0.776254 -1.265787 1.296833 5 1 0 1.335595 -2.129988 -0.196186 6 6 0 -1.411951 -0.027267 0.280939 7 1 0 -1.816255 -0.010269 1.277617 8 6 0 -0.862856 1.223225 -0.238021 9 1 0 -0.848095 1.286533 -1.316519 10 1 0 -1.291753 2.118392 0.188913 11 6 0 -1.091717 -1.196583 -0.275778 12 1 0 -0.775742 -1.266090 -1.296849 13 1 0 -1.334694 -2.130537 0.196175 14 6 0 0.862335 1.223573 0.238024 15 1 0 0.847529 1.286860 1.316523 16 1 0 1.290871 2.118924 -0.188887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.334086 2.084547 0.000000 4 H 2.104486 3.047561 1.071101 0.000000 5 H 2.106396 2.428366 1.074266 1.813509 0.000000 6 C 2.879278 3.584824 2.763539 2.711865 3.492578 7 H 3.584801 4.441236 3.296846 2.880589 4.074244 8 C 2.595950 3.127017 3.152715 3.352258 4.009860 9 H 2.811561 2.963147 3.530418 3.997806 4.206693 10 H 3.483136 4.042105 4.083745 4.117864 5.009990 11 C 2.763538 3.296870 2.252502 2.442787 2.601812 12 H 2.711881 2.880633 2.442803 3.022561 2.532889 13 H 3.492563 4.074252 2.601793 2.532852 2.698961 14 C 1.461013 2.174316 2.430900 2.706547 3.414511 15 H 2.143797 3.057541 2.703392 2.553718 3.768468 16 H 2.150994 2.447774 3.353359 3.732085 4.249154 6 7 8 9 10 6 C 0.000000 7 H 1.075693 0.000000 8 C 1.461011 2.174312 0.000000 9 H 2.143799 3.057543 1.080455 0.000000 10 H 2.150992 2.447769 1.080532 1.776273 0.000000 11 C 1.334086 2.084546 2.430899 2.703397 3.353358 12 H 2.104485 3.047561 2.706546 2.553723 3.732087 13 H 2.106395 2.428365 3.414509 3.768473 4.249152 14 C 2.595924 3.126973 1.789666 2.312172 2.333069 15 H 2.811514 2.963073 2.312158 3.131781 2.557240 16 H 3.483119 4.042069 2.333073 2.557265 2.610111 11 12 13 14 15 11 C 0.000000 12 H 1.071101 0.000000 13 H 1.074266 1.813509 0.000000 14 C 3.152691 3.352245 4.009830 0.000000 15 H 3.530380 3.997783 4.206647 1.080456 0.000000 16 H 4.083731 4.117862 5.009968 1.080532 1.776271 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761294 4.0112403 2.4574071 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6409949495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.640968363 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-14 2.23D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 57.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478469 -0.003716882 -0.001849233 2 1 0.000581087 0.000026930 0.000120709 3 6 0.033100993 0.000160209 0.006693250 4 1 -0.000467600 0.000164149 -0.000741422 5 1 0.002271298 -0.000070776 0.000507113 6 6 0.000477666 -0.003717489 0.001848627 7 1 -0.000581775 0.000026580 -0.000120946 8 6 0.031432766 0.003597735 0.005988417 9 1 0.000371557 0.000075682 0.000465432 10 1 0.000842655 -0.000223429 -0.000152767 11 6 -0.033101223 0.000146018 -0.006693092 12 1 0.000467626 0.000164358 0.000741420 13 1 -0.002271218 -0.000071799 -0.000507164 14 6 -0.031431850 0.003586550 -0.005987437 15 1 -0.000370958 0.000075880 -0.000465367 16 1 -0.000842554 -0.000223716 0.000152462 ------------------------------------------------------------------- Cartesian Forces: Max 0.033101223 RMS 0.009579561 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.57150 # 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 1.411562 -0.028989 -0.282255 2 1 0 1.821704 -0.008650 -1.276469 3 6 0 1.115991 -1.196094 0.280436 4 1 0 0.773041 -1.264933 1.292489 5 1 0 1.357694 -2.130482 -0.191148 6 6 0 -1.411542 -0.029572 0.282259 7 1 0 -1.821665 -0.009413 1.276485 8 6 0 -0.840956 1.225460 -0.233700 9 1 0 -0.843877 1.286959 -1.313264 10 1 0 -1.283976 2.117154 0.188025 11 6 0 -1.115491 -1.196548 -0.280445 12 1 0 -0.772528 -1.265235 -1.292505 13 1 0 -1.356792 -2.131041 0.191137 14 6 0 0.840436 1.225800 0.233704 15 1 0 0.843316 1.287288 1.313268 16 1 0 1.283094 2.117683 -0.188002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075682 0.000000 3 C 1.328953 2.081347 0.000000 4 H 2.101211 3.045897 1.070797 0.000000 5 H 2.104157 2.428044 1.074194 1.814435 0.000000 6 C 2.878992 3.589423 2.783738 2.705380 3.508078 7 H 3.589402 4.448788 3.321166 2.882548 4.094045 8 C 2.578728 3.114507 3.155614 3.337109 4.012259 9 H 2.807437 2.963998 3.542106 3.989552 4.217223 10 H 3.477502 4.038445 4.092187 4.109704 5.016434 11 C 2.783737 3.321186 2.300891 2.458730 2.645156 12 H 2.705394 2.882587 2.458746 3.011807 2.549410 13 H 3.508063 4.094050 2.645138 2.549374 2.741273 14 C 1.472037 2.183432 2.437967 2.707272 3.422380 15 H 2.145037 3.056704 2.703383 2.553273 3.769484 16 H 2.152577 2.448704 3.350892 3.727479 4.248821 6 7 8 9 10 6 C 0.000000 7 H 1.075682 0.000000 8 C 1.472035 2.183428 0.000000 9 H 2.145039 3.056706 1.081318 0.000000 10 H 2.152576 2.448702 1.081313 1.771096 0.000000 11 C 1.328953 2.081347 2.437965 2.703386 3.350891 12 H 2.101210 3.045897 2.707270 2.553276 3.727479 13 H 2.104156 2.428043 3.422377 3.769486 4.248820 14 C 2.578706 3.114470 1.745150 2.287741 2.304284 15 H 2.807398 2.963934 2.287730 3.121745 2.545627 16 H 3.477487 4.038414 2.304288 2.545648 2.594465 11 12 13 14 15 11 C 0.000000 12 H 1.070797 0.000000 13 H 1.074194 1.814436 0.000000 14 C 3.155593 3.337098 4.012231 0.000000 15 H 3.542074 3.989534 4.217182 1.081318 0.000000 16 H 4.092173 4.109701 5.016413 1.081313 1.771094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718033 3.9981525 2.4507953 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5777226299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.646976001 A.U. after 11 cycles Convg = 0.1851D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.32D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-14 2.34D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 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 -0.000616831 -0.002291679 -0.001905891 2 1 0.000657159 0.000175025 0.000154932 3 6 0.032121503 -0.000246896 0.006658635 4 1 -0.000103823 0.000038966 -0.000640062 5 1 0.002895291 -0.000031854 0.000680930 6 6 0.000615764 -0.002292117 0.001905340 7 1 -0.000657791 0.000174662 -0.000155129 8 6 0.028303945 0.002529242 0.005692264 9 1 0.000643722 0.000013951 0.000471403 10 1 0.001007489 -0.000173565 -0.000090850 11 6 -0.032121583 -0.000260715 -0.006658497 12 1 0.000103907 0.000039029 0.000640075 13 1 -0.002895256 -0.000033141 -0.000680976 14 6 -0.028302899 0.002519051 -0.005691417 15 1 -0.000643206 0.000013973 -0.000471352 16 1 -0.001007392 -0.000173932 0.000090597 ------------------------------------------------------------------- Cartesian Forces: Max 0.032121583 RMS 0.008983217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.88572 # 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 1.411080 -0.030393 -0.283665 2 1 0 1.828050 -0.006448 -1.274964 3 6 0 1.140420 -1.196284 0.285334 4 1 0 0.773037 -1.265170 1.288573 5 1 0 1.386623 -2.130450 -0.184351 6 6 0 -1.411061 -0.030976 0.283669 7 1 0 -1.828016 -0.007214 1.274979 8 6 0 -0.820538 1.226995 -0.229511 9 1 0 -0.837474 1.286799 -1.309727 10 1 0 -1.274674 2.116122 0.187472 11 6 0 -1.139920 -1.196748 -0.285343 12 1 0 -0.772524 -1.265471 -1.288589 13 1 0 -1.385721 -2.131022 0.184339 14 6 0 0.820018 1.227328 0.229514 15 1 0 0.836917 1.287127 1.309732 16 1 0 1.273792 2.116648 -0.187451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075691 0.000000 3 C 1.325261 2.079200 0.000000 4 H 2.098500 3.044528 1.070609 0.000000 5 H 2.102547 2.428102 1.074192 1.815132 0.000000 6 C 2.878602 3.594687 2.804995 2.702471 3.529004 7 H 3.594669 4.457468 3.347371 2.889310 4.119670 8 C 2.562045 3.103123 3.159541 3.324898 4.018214 9 H 2.800677 2.962889 3.552743 3.982142 4.229737 10 H 3.470269 4.033722 4.100522 4.103496 5.025349 11 C 2.804993 3.347388 2.350664 2.478164 2.695444 12 H 2.702483 2.889344 2.478179 3.005082 2.574771 13 H 3.528989 4.119672 2.695426 2.574736 2.796752 14 C 1.481408 2.191298 2.445336 2.708571 3.430306 15 H 2.145795 3.055542 2.703486 2.553184 3.770185 16 H 2.153576 2.448963 3.349153 3.723720 4.248598 6 7 8 9 10 6 C 0.000000 7 H 1.075691 0.000000 8 C 1.481406 2.191295 0.000000 9 H 2.145797 3.055544 1.082003 0.000000 10 H 2.153576 2.448962 1.081971 1.766501 0.000000 11 C 1.325261 2.079200 2.445333 2.703486 3.349152 12 H 2.098500 3.044528 2.708568 2.553184 3.723719 13 H 2.102546 2.428102 3.430303 3.770186 4.248597 14 C 2.562026 3.103091 1.703564 2.262760 2.275842 15 H 2.800644 2.962835 2.262751 3.108883 2.530912 16 H 3.470257 4.033696 2.275845 2.530929 2.575897 11 12 13 14 15 11 C 0.000000 12 H 1.070609 0.000000 13 H 1.074192 1.815132 0.000000 14 C 3.159522 3.324887 4.018189 0.000000 15 H 3.552715 3.982126 4.229701 1.082003 0.000000 16 H 4.100510 4.103491 5.025329 1.081971 1.766500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684685 3.9792710 2.4424048 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4855513135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.652550779 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-14 2.64D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000572638 -0.001135256 -0.001778080 2 1 0.000689487 0.000303976 0.000185537 3 6 0.030161069 -0.000325870 0.006250594 4 1 0.000252290 -0.000093067 -0.000518512 5 1 0.003348127 0.000054657 0.000800570 6 6 0.000571436 -0.001135603 0.001777591 7 1 -0.000690073 0.000303618 -0.000185704 8 6 0.023396566 0.001389438 0.004831558 9 1 0.000755172 -0.000053164 0.000415302 10 1 0.001017490 -0.000128616 -0.000057573 11 6 -0.030161128 -0.000338889 -0.006250484 12 1 -0.000252152 -0.000093157 0.000518537 13 1 -0.003348160 0.000053185 -0.000800611 14 6 -0.023395359 0.001380989 -0.004830827 15 1 -0.000754722 -0.000053243 -0.000415263 16 1 -0.001017405 -0.000128997 0.000057365 ------------------------------------------------------------------- Cartesian Forces: Max 0.030161128 RMS 0.008012691 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 2.19990 # 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 1.410698 -0.031049 -0.285085 2 1 0 1.835315 -0.002855 -1.273045 3 6 0 1.165810 -1.196488 0.290396 4 1 0 0.776587 -1.266680 1.285179 5 1 0 1.422722 -2.129502 -0.175933 6 6 0 -1.410680 -0.031633 0.285089 7 1 0 -1.835287 -0.003625 1.273059 8 6 0 -0.802434 1.227762 -0.225769 9 1 0 -0.829934 1.285899 -1.306374 10 1 0 -1.264884 2.115229 0.186960 11 6 0 -1.165310 -1.196963 -0.290405 12 1 0 -0.776072 -1.266983 -1.285195 13 1 0 -1.421820 -2.130089 0.175921 14 6 0 0.801916 1.228088 0.225773 15 1 0 0.829381 1.286227 1.306380 16 1 0 1.264003 2.115751 -0.186941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075714 0.000000 3 C 1.322647 2.077822 0.000000 4 H 2.096333 3.043464 1.070521 0.000000 5 H 2.101324 2.428274 1.074235 1.815709 0.000000 6 C 2.878415 3.600708 2.827582 2.703639 3.555526 7 H 3.600692 4.467210 3.375668 2.901266 4.151331 8 C 2.546778 3.093368 3.165028 3.316401 4.028030 9 H 2.792457 2.960667 3.562993 3.976522 4.244682 10 H 3.462380 4.028539 4.109312 4.100122 5.037128 11 C 2.827579 3.375682 2.402385 2.501658 2.753297 12 H 2.703649 2.901295 2.501672 3.002928 2.609425 13 H 3.555510 4.151332 2.753279 2.609392 2.866221 14 C 1.488966 2.197634 2.452584 2.710508 3.438049 15 H 2.146138 3.054025 2.703568 2.553541 3.770479 16 H 2.154043 2.448369 3.347898 3.720961 4.248233 6 7 8 9 10 6 C 0.000000 7 H 1.075714 0.000000 8 C 1.488964 2.197631 0.000000 9 H 2.146139 3.054027 1.082518 0.000000 10 H 2.154043 2.448369 1.082498 1.762673 0.000000 11 C 1.322647 2.077822 2.452580 2.703568 3.347896 12 H 2.096332 3.043464 2.710504 2.553539 3.720959 13 H 2.101324 2.428275 3.438046 3.770478 4.248232 14 C 2.546762 3.093342 1.666682 2.239141 2.249485 15 H 2.792430 2.960622 2.239133 3.095127 2.515212 16 H 3.462369 4.028517 2.249487 2.515225 2.556378 11 12 13 14 15 11 C 0.000000 12 H 1.070521 0.000000 13 H 1.074235 1.815709 0.000000 14 C 3.165011 3.316392 4.028007 0.000000 15 H 3.562969 3.976509 4.244651 1.082518 0.000000 16 H 4.109300 4.100117 5.037109 1.082498 1.762672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668123 3.9523584 2.4316486 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3436762579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657527382 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-14 2.66D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 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 -0.000249605 -0.000334387 -0.001515024 2 1 0.000682854 0.000394181 0.000205153 3 6 0.027676129 -0.000170004 0.005579614 4 1 0.000558953 -0.000207967 -0.000395340 5 1 0.003577289 0.000180251 0.000853817 6 6 0.000248421 -0.000334763 0.001514602 7 1 -0.000683390 0.000393846 -0.000205295 8 6 0.017570473 0.000366673 0.003579561 9 1 0.000711009 -0.000120005 0.000313465 10 1 0.000876728 -0.000098129 -0.000060752 11 6 -0.027676262 -0.000181988 -0.005579534 12 1 -0.000558772 -0.000208195 0.000395375 13 1 -0.003577405 0.000178691 -0.000853853 14 6 -0.017569147 0.000360367 -0.003578941 15 1 -0.000710619 -0.000120113 -0.000313435 16 1 -0.000876655 -0.000098459 0.000060587 ------------------------------------------------------------------- Cartesian Forces: Max 0.027676262 RMS 0.006884097 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 2.51397 # 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 1.410739 -0.031112 -0.286426 2 1 0 1.843433 0.002049 -1.270750 3 6 0 1.192346 -1.196523 0.295518 4 1 0 0.784008 -1.269539 1.282398 5 1 0 1.465676 -2.127221 -0.166230 6 6 0 -1.410722 -0.031696 0.286429 7 1 0 -1.843411 0.001275 1.270762 8 6 0 -0.787551 1.227731 -0.222824 9 1 0 -0.822429 1.284083 -1.303674 10 1 0 -1.255893 2.114360 0.186096 11 6 0 -1.191847 -1.197009 -0.295527 12 1 0 -0.783491 -1.269845 -1.282414 13 1 0 -1.464776 -2.127827 0.166218 14 6 0 0.787034 1.228052 0.222829 15 1 0 0.821880 1.284410 1.303680 16 1 0 1.255013 2.114878 -0.186078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075740 0.000000 3 C 1.320809 2.076940 0.000000 4 H 2.094685 3.042677 1.070516 0.000000 5 H 2.100271 2.428261 1.074300 1.816264 0.000000 6 C 2.879029 3.607696 2.851819 2.709437 3.587450 7 H 3.607682 4.477957 3.406118 2.918635 4.188735 8 C 2.534010 3.085858 3.172645 3.312378 4.041774 9 H 2.784164 2.958296 3.573533 3.973587 4.262183 10 H 3.455033 4.023689 4.119198 4.100469 5.051938 11 C 2.851815 3.406130 2.456361 2.529646 2.818588 12 H 2.709445 2.918660 2.529659 3.005879 2.653245 13 H 3.587434 4.188734 2.818571 2.653214 2.949250 14 C 1.494605 2.202235 2.459294 2.713054 3.445255 15 H 2.146110 3.052165 2.703454 2.554319 3.770190 16 H 2.153972 2.446794 3.346825 3.719214 4.247373 6 7 8 9 10 6 C 0.000000 7 H 1.075740 0.000000 8 C 1.494603 2.202234 0.000000 9 H 2.146111 3.052167 1.082880 0.000000 10 H 2.153972 2.446795 1.082899 1.759734 0.000000 11 C 1.320808 2.076941 2.459290 2.703452 3.346824 12 H 2.094684 3.042677 2.713049 2.554314 3.719211 13 H 2.100271 2.428262 3.445252 3.770189 4.247373 14 C 2.533997 3.085836 1.636436 2.218946 2.227204 15 H 2.784142 2.958259 2.218940 3.082539 2.500990 16 H 3.455024 4.023671 2.227206 2.501001 2.538338 11 12 13 14 15 11 C 0.000000 12 H 1.070516 0.000000 13 H 1.074300 1.816264 0.000000 14 C 3.172630 3.312369 4.041754 0.000000 15 H 3.573514 3.973577 4.262156 1.082881 0.000000 16 H 4.119187 4.100463 5.051922 1.082899 1.759733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674000 3.9152934 2.4178956 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1251638741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.661859742 A.U. after 11 cycles Convg = 0.1848D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.49D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374131 0.000132459 -0.001177536 2 1 0.000646934 0.000437341 0.000207628 3 6 0.024976119 0.000083072 0.004757388 4 1 0.000794188 -0.000287629 -0.000281543 5 1 0.003565574 0.000321561 0.000840987 6 6 -0.000375174 0.000131918 0.001177183 7 1 -0.000647411 0.000437039 -0.000207751 8 6 0.011868443 -0.000415548 0.002222160 9 1 0.000567091 -0.000180000 0.000194679 10 1 0.000643259 -0.000082213 -0.000093837 11 6 -0.024976363 0.000072228 -0.004757332 12 1 -0.000793982 -0.000287970 0.000281584 13 1 -0.003565775 0.000320020 -0.000841019 14 6 -0.011867083 -0.000419730 -0.002221649 15 1 -0.000566756 -0.000180093 -0.000194655 16 1 -0.000643195 -0.000082453 0.000093712 ------------------------------------------------------------------- Cartesian Forces: Max 0.024976363 RMS 0.005808547 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 = 0.31396 NET REACTION COORDINATE UP TO THIS POINT = 2.82793 # 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 1.411639 -0.030739 -0.287590 2 1 0 1.852235 0.008005 -1.268225 3 6 0 1.219888 -1.196267 0.300530 4 1 0 0.795401 -1.273610 1.280310 5 1 0 1.513980 -2.123339 -0.155856 6 6 0 -1.411624 -0.031324 0.287593 7 1 0 -1.852219 0.007228 1.268235 8 6 0 -0.776439 1.226947 -0.220922 9 1 0 -0.815922 1.281227 -1.301962 10 1 0 -1.248792 2.113419 0.184488 11 6 0 -1.219388 -1.196766 -0.300539 12 1 0 -0.794881 -1.273921 -1.280325 13 1 0 -1.513083 -2.123965 0.155843 14 6 0 0.775923 1.227264 0.220928 15 1 0 0.815378 1.281553 1.301969 16 1 0 1.247913 2.113934 -0.184472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075765 0.000000 3 C 1.319511 2.076325 0.000000 4 H 2.093511 3.042115 1.070579 0.000000 5 H 2.099238 2.427840 1.074356 1.816857 0.000000 6 C 2.881259 3.615922 2.877866 2.720243 3.623856 7 H 3.615910 4.489611 3.438414 2.941187 4.230679 8 C 2.524660 3.081004 3.182640 3.313180 4.058900 9 H 2.777091 2.956568 3.584757 3.973875 4.281714 10 H 3.449372 4.019889 4.130601 4.105060 5.069404 11 C 2.877863 3.438424 2.512240 2.562102 2.889771 12 H 2.720249 2.941208 2.562113 3.014274 2.704955 13 H 3.623842 4.230678 2.889755 2.704926 3.043069 14 C 1.498432 2.205134 2.465146 2.716071 3.451556 15 H 2.145771 3.050064 2.702979 2.555333 3.769162 16 H 2.153384 2.444312 3.345661 3.718308 4.245715 6 7 8 9 10 6 C 0.000000 7 H 1.075765 0.000000 8 C 1.498431 2.205132 0.000000 9 H 2.145772 3.050066 1.083122 0.000000 10 H 2.153385 2.444314 1.083193 1.757684 0.000000 11 C 1.319511 2.076326 2.465143 2.702977 3.345660 12 H 2.093511 3.042116 2.716066 2.555326 3.718304 13 H 2.099238 2.427841 3.451552 3.769160 4.245715 14 C 2.524649 3.080986 1.614020 2.203651 2.210446 15 H 2.777074 2.956538 2.203647 3.072718 2.490294 16 H 3.449365 4.019875 2.210447 2.490302 2.523820 11 12 13 14 15 11 C 0.000000 12 H 1.070579 0.000000 13 H 1.074356 1.816857 0.000000 14 C 3.182628 3.313173 4.058883 0.000000 15 H 3.584741 3.973867 4.281692 1.083122 0.000000 16 H 4.130591 4.105054 5.069389 1.083193 1.757684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705332 3.8673647 2.4008594 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8104754782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665602682 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.26D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001194402 0.000352235 -0.000829386 2 1 0.000594915 0.000438297 0.000191948 3 6 0.022286337 0.000318224 0.003896737 4 1 0.000949158 -0.000323660 -0.000184373 5 1 0.003344612 0.000442501 0.000772605 6 6 -0.001195240 0.000351432 0.000829095 7 1 -0.000595328 0.000438032 -0.000192053 8 6 0.007283518 -0.000919436 0.001064504 9 1 0.000402533 -0.000225985 0.000090418 10 1 0.000406285 -0.000074525 -0.000140093 11 6 -0.022286681 0.000308528 -0.003896696 12 1 -0.000948947 -0.000324080 0.000184417 13 1 -0.003344882 0.000441073 -0.000772636 14 6 -0.007282207 -0.000921914 -0.001064096 15 1 -0.000402247 -0.000226050 -0.000090398 16 1 -0.000406228 -0.000074671 0.000140006 ------------------------------------------------------------------- Cartesian Forces: Max 0.022286681 RMS 0.004929689 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 3.14187 # 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 1.413785 -0.030075 -0.288503 2 1 0 1.861492 0.014646 -1.265682 3 6 0 1.248031 -1.195688 0.305243 4 1 0 0.810473 -1.278532 1.278934 5 1 0 1.565156 -2.117906 -0.145566 6 6 0 -1.413771 -0.030661 0.288505 7 1 0 -1.861482 0.013865 1.265691 8 6 0 -0.768815 1.225525 -0.220066 9 1 0 -0.810743 1.277342 -1.301297 10 1 0 -1.243885 2.112384 0.181896 11 6 0 -1.247532 -1.196199 -0.305251 12 1 0 -0.809949 -1.278849 -1.278948 13 1 0 -1.564262 -2.118555 0.145553 14 6 0 0.768301 1.225840 0.220072 15 1 0 0.810203 1.277667 1.301303 16 1 0 1.243007 2.112898 -0.181881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075788 0.000000 3 C 1.318584 2.075824 0.000000 4 H 2.092723 3.041713 1.070698 0.000000 5 H 2.098186 2.426985 1.074376 1.817497 0.000000 6 C 2.885830 3.625589 2.905642 2.735944 3.663198 7 H 3.625579 4.502042 3.471966 2.968132 4.275271 8 C 2.518920 3.078645 3.194666 3.318350 4.078174 9 H 2.771933 2.955758 3.596581 3.977238 4.302130 10 H 3.445956 4.017381 4.143453 4.113658 5.088546 11 C 2.905639 3.471974 2.569151 2.598424 2.964163 12 H 2.735949 2.968148 2.598434 3.027957 2.762191 13 H 3.663185 4.275269 2.964149 2.762165 3.142930 14 C 1.500873 2.206699 2.470059 2.719346 3.456777 15 H 2.145223 3.047924 2.702094 2.556296 3.767400 16 H 2.152409 2.441272 3.344257 3.717911 4.243207 6 7 8 9 10 6 C 0.000000 7 H 1.075788 0.000000 8 C 1.500872 2.206698 0.000000 9 H 2.145224 3.047926 1.083284 0.000000 10 H 2.152410 2.441274 1.083413 1.756351 0.000000 11 C 1.318583 2.075825 2.470056 2.702091 3.344256 12 H 2.092722 3.041713 2.719341 2.556289 3.717906 13 H 2.098186 2.426986 3.456774 3.767397 4.243207 14 C 2.518911 3.078630 1.598889 2.193307 2.199162 15 H 2.771920 2.955734 2.193304 3.066104 2.483768 16 H 3.445950 4.017369 2.199162 2.483774 2.513357 11 12 13 14 15 11 C 0.000000 12 H 1.070698 0.000000 13 H 1.074376 1.817497 0.000000 14 C 3.194655 3.318343 4.078159 0.000000 15 H 3.596568 3.977231 4.302112 1.083284 0.000000 16 H 4.143444 4.113652 5.088533 1.083413 1.756350 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761722 3.8101051 2.3808892 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4022820191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.668856010 A.U. after 10 cycles Convg = 0.9560D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 2.06D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002008755 0.000438260 -0.000522748 2 1 0.000538643 0.000413302 0.000164262 3 6 0.019755506 0.000486115 0.003095374 4 1 0.001027851 -0.000321143 -0.000109251 5 1 0.002993655 0.000512253 0.000667357 6 6 -0.002009394 0.000437180 0.000522508 7 1 -0.000538991 0.000413071 -0.000164351 8 6 0.004246472 -0.001199610 0.000262922 9 1 0.000276913 -0.000254449 0.000018232 10 1 0.000234206 -0.000068160 -0.000182725 11 6 -0.019755916 0.000477510 -0.003095340 12 1 -0.001027652 -0.000321608 0.000109295 13 1 -0.002993961 0.000510990 -0.000667385 14 6 -0.004245260 -0.001200979 -0.000262605 15 1 -0.000276669 -0.000254495 -0.000018214 16 1 -0.000234156 -0.000068237 0.000182671 ------------------------------------------------------------------- Cartesian Forces: Max 0.019755916 RMS 0.004260790 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 3.45595 # 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 1.417343 -0.029206 -0.289140 2 1 0 1.871013 0.021693 -1.263291 3 6 0 1.276409 -1.194811 0.309524 4 1 0 0.828648 -1.283876 1.278195 5 1 0 1.616887 -2.111238 -0.135979 6 6 0 -1.417330 -0.029794 0.289142 7 1 0 -1.871009 0.020908 1.263299 8 6 0 -0.763730 1.223581 -0.220065 9 1 0 -0.806563 1.272534 -1.301510 10 1 0 -1.240645 2.111307 0.178259 11 6 0 -1.275911 -1.195334 -0.309533 12 1 0 -0.828121 -1.284202 -1.278209 13 1 0 -1.615997 -2.111908 0.135965 14 6 0 0.763218 1.223894 0.220071 15 1 0 0.806027 1.272858 1.301517 16 1 0 1.239768 2.111819 -0.178245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075815 0.000000 3 C 1.317914 2.075376 0.000000 4 H 2.092199 3.041412 1.070862 0.000000 5 H 2.097173 2.425863 1.074353 1.818168 0.000000 6 C 2.893058 3.636743 2.934947 2.755969 3.703999 7 H 3.636735 4.515129 3.506266 2.998472 4.320815 8 C 2.516213 3.078105 3.207998 3.326829 4.098222 9 H 2.768606 2.955584 3.608600 3.982967 4.322208 10 H 3.444584 4.015840 4.157308 4.125421 5.108240 11 C 2.934943 3.506272 2.626323 2.637781 3.039289 12 H 2.755972 2.998485 2.637790 3.046323 2.822542 13 H 3.703987 4.320812 3.039277 2.822520 3.244302 14 C 1.502476 2.207455 2.474166 2.722649 3.461015 15 H 2.144590 3.045957 2.700870 2.556940 3.765102 16 H 2.151237 2.438119 3.342614 3.717658 4.240073 6 7 8 9 10 6 C 0.000000 7 H 1.075815 0.000000 8 C 1.502475 2.207455 0.000000 9 H 2.144591 3.045959 1.083400 0.000000 10 H 2.151237 2.438122 1.083590 1.755473 0.000000 11 C 1.317913 2.075376 2.474163 2.700867 3.342613 12 H 2.092199 3.041412 2.722644 2.556933 3.717654 13 H 2.097173 2.425864 3.461012 3.765099 4.240073 14 C 2.516206 3.078093 1.589116 2.186730 2.191967 15 H 2.768595 2.955565 2.186727 3.062058 2.480639 16 H 3.444579 4.015831 2.191968 2.480644 2.505902 11 12 13 14 15 11 C 0.000000 12 H 1.070862 0.000000 13 H 1.074353 1.818168 0.000000 14 C 3.207989 3.326822 4.098209 0.000000 15 H 3.608590 3.982961 4.322193 1.083400 0.000000 16 H 4.157300 4.125415 5.108229 1.083590 1.755472 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5840998 3.7463721 2.3587614 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9228555323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.671707831 A.U. after 10 cycles Convg = 0.8828D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.90D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002638322 0.000476161 -0.000282134 2 1 0.000483298 0.000379867 0.000133767 3 6 0.017447676 0.000593874 0.002405979 4 1 0.001045589 -0.000294701 -0.000057261 5 1 0.002600407 0.000527496 0.000547626 6 6 -0.002638807 0.000474864 0.000281932 7 1 -0.000483589 0.000379666 -0.000133841 8 6 0.002516677 -0.001348172 -0.000222036 9 1 0.000205287 -0.000268254 -0.000024368 10 1 0.000139745 -0.000060519 -0.000214358 11 6 -0.017448121 0.000586273 -0.002405948 12 1 -0.001045412 -0.000295181 0.000057302 13 1 -0.002600719 0.000526414 -0.000547652 14 6 -0.002515571 -0.001348933 0.000222279 15 1 -0.000205079 -0.000268297 0.000024384 16 1 -0.000139702 -0.000060558 0.000214328 ------------------------------------------------------------------- Cartesian Forces: Max 0.017448121 RMS 0.003736844 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 3.77016 # 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 1.422249 -0.028158 -0.289517 2 1 0 1.880657 0.029044 -1.261135 3 6 0 1.304821 -1.193672 0.313320 4 1 0 0.849329 -1.289322 1.277968 5 1 0 1.667740 -2.103694 -0.127451 6 6 0 -1.422236 -0.028749 0.289519 7 1 0 -1.880658 0.028254 1.261142 8 6 0 -0.760190 1.221173 -0.220719 9 1 0 -0.802802 1.266889 -1.302408 10 1 0 -1.238288 2.110246 0.173587 11 6 0 -1.304324 -1.194208 -0.313329 12 1 0 -0.848800 -1.289658 -1.277981 13 1 0 -1.666856 -2.104386 0.127437 14 6 0 0.759680 1.221485 0.220726 15 1 0 0.802270 1.267212 1.302415 16 1 0 1.237412 2.110758 -0.173573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.317431 2.074977 0.000000 4 H 2.091836 3.041179 1.071059 0.000000 5 H 2.096278 2.424695 1.074303 1.818845 0.000000 6 C 2.902822 3.649242 2.965544 2.779584 3.745292 7 H 3.649235 4.528727 3.541010 3.031357 4.366293 8 C 2.515671 3.078589 3.221948 3.337545 4.118044 9 H 2.766576 2.955488 3.620360 3.990249 4.341074 10 H 3.444662 4.014679 4.171667 4.139428 5.127662 11 C 2.965541 3.541014 2.683342 2.679458 3.113660 12 H 2.779587 3.031367 2.679465 3.068635 2.884328 13 H 3.745282 4.366291 3.113650 2.884309 3.344323 14 C 1.503647 2.207808 2.477648 2.725794 3.464480 15 H 2.143969 3.044300 2.699411 2.557084 3.762520 16 H 2.150016 2.435177 3.340789 3.717274 4.236616 6 7 8 9 10 6 C 0.000000 7 H 1.075849 0.000000 8 C 1.503646 2.207808 0.000000 9 H 2.143969 3.044302 1.083493 0.000000 10 H 2.150017 2.435180 1.083746 1.754839 0.000000 11 C 1.317431 2.074977 2.477645 2.699407 3.340788 12 H 2.091836 3.041179 2.725789 2.557077 3.717270 13 H 2.096278 2.424696 3.464477 3.762518 4.236617 14 C 2.515666 3.078579 1.582681 2.182509 2.187234 15 H 2.766568 2.955473 2.182507 3.059633 2.479685 16 H 3.444658 4.014672 2.187235 2.479688 2.499922 11 12 13 14 15 11 C 0.000000 12 H 1.071059 0.000000 13 H 1.074303 1.818846 0.000000 14 C 3.221940 3.337539 4.118033 0.000000 15 H 3.620352 3.990245 4.341063 1.083493 0.000000 16 H 4.171661 4.139423 5.127652 1.083746 1.754839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941459 3.6789068 2.3352870 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3995265977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674219097 A.U. after 10 cycles Convg = 0.8192D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.89D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003009126 0.000502628 -0.000106744 2 1 0.000428509 0.000347752 0.000106404 3 6 0.015371041 0.000662710 0.001836985 4 1 0.001021770 -0.000258820 -0.000024404 5 1 0.002223585 0.000506603 0.000431612 6 6 -0.003009510 0.000501213 0.000106573 7 1 -0.000428753 0.000347578 -0.000106464 8 6 0.001607380 -0.001429370 -0.000509875 9 1 0.000173585 -0.000273580 -0.000048482 10 1 0.000098579 -0.000052822 -0.000236600 11 6 -0.015371500 0.000656018 -0.001836954 12 1 -0.001021619 -0.000259292 0.000024441 13 1 -0.002223880 0.000505689 -0.000431634 14 6 -0.001606368 -0.001429833 0.000510062 15 1 -0.000173403 -0.000273628 0.000048495 16 1 -0.000098543 -0.000052846 0.000236587 ------------------------------------------------------------------- Cartesian Forces: Max 0.015371500 RMS 0.003299502 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.08445 # 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 1.428291 -0.026925 -0.289663 2 1 0 1.890262 0.036707 -1.259237 3 6 0 1.333172 -1.192295 0.316621 4 1 0 0.872038 -1.294694 1.278133 5 1 0 1.717076 -2.095539 -0.120142 6 6 0 -1.428279 -0.027518 0.289665 7 1 0 -1.890269 0.035914 1.259243 8 6 0 -0.757496 1.218323 -0.221918 9 1 0 -0.798959 1.260414 -1.303879 10 1 0 -1.236232 2.109230 0.167846 11 6 0 -1.332676 -1.192842 -0.316630 12 1 0 -0.871505 -1.295040 -1.278145 13 1 0 -1.716197 -2.096252 0.120128 14 6 0 0.756988 1.218634 0.221926 15 1 0 0.798431 1.260736 1.303886 16 1 0 1.235356 2.109741 -0.167832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.317086 2.074639 0.000000 4 H 2.091564 3.040996 1.071277 0.000000 5 H 2.095543 2.423635 1.074242 1.819509 0.000000 6 C 2.914723 3.662778 2.997173 2.806112 3.786543 7 H 3.662772 4.542594 3.575976 3.066140 4.411205 8 C 2.516525 3.079427 3.236047 3.349745 4.137094 9 H 2.765233 2.954888 3.631499 3.998449 4.358220 10 H 3.445599 4.013338 4.186172 4.155025 5.146362 11 C 2.997170 3.575980 2.740028 2.722941 3.186606 12 H 2.806114 3.066149 2.722947 3.094269 2.946612 13 H 3.786535 4.411203 3.186597 2.946596 3.441670 14 C 1.504589 2.207965 2.480632 2.728669 3.467352 15 H 2.143407 3.043016 2.697777 2.556620 3.759834 16 H 2.148816 2.432599 3.338818 3.716584 4.233050 6 7 8 9 10 6 C 0.000000 7 H 1.075891 0.000000 8 C 1.504589 2.207965 0.000000 9 H 2.143407 3.043017 1.083573 0.000000 10 H 2.148816 2.432602 1.083891 1.754329 0.000000 11 C 1.317086 2.074639 2.480630 2.697774 3.338817 12 H 2.091564 3.040996 2.728664 2.556613 3.716580 13 H 2.095543 2.423636 3.467350 3.759831 4.233051 14 C 2.516520 3.079420 1.578182 2.179631 2.183806 15 H 2.765227 2.954876 2.179630 3.058119 2.479996 16 H 3.445596 4.013332 2.183806 2.479999 2.494278 11 12 13 14 15 11 C 0.000000 12 H 1.071277 0.000000 13 H 1.074242 1.819509 0.000000 14 C 3.236040 3.349740 4.137086 0.000000 15 H 3.631493 3.998446 4.358211 1.083573 0.000000 16 H 4.186166 4.155020 5.146354 1.083891 1.754329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062289 3.6097530 2.3111210 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8551063935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676433254 A.U. after 10 cycles Convg = 0.7653D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.92D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003136118 0.000523304 0.000015929 2 1 0.000372571 0.000319180 0.000083587 3 6 0.013513806 0.000705506 0.001376173 4 1 0.000973521 -0.000222527 -0.000004774 5 1 0.001888668 0.000469124 0.000328827 6 6 -0.003136440 0.000521865 -0.000016074 7 1 -0.000372778 0.000319030 -0.000083635 8 6 0.001131554 -0.001467918 -0.000697914 9 1 0.000163661 -0.000275406 -0.000063050 10 1 0.000083015 -0.000046723 -0.000253800 11 6 -0.013514262 0.000699633 -0.001376144 12 1 -0.000973395 -0.000222977 0.000004805 13 1 -0.001888934 0.000468355 -0.000328844 14 6 -0.001130622 -0.001468242 0.000698057 15 1 -0.000163497 -0.000275462 0.000063060 16 1 -0.000082984 -0.000046743 0.000253797 ------------------------------------------------------------------- Cartesian Forces: Max 0.013514262 RMS 0.002918107 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.39877 # 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 1.435204 -0.025494 -0.289610 2 1 0 1.899617 0.044718 -1.257614 3 6 0 1.361417 -1.190691 0.319440 4 1 0 0.896445 -1.299926 1.278603 5 1 0 1.764708 -2.086929 -0.114116 6 6 0 -1.435193 -0.026090 0.289611 7 1 0 -1.899629 0.043920 1.257619 8 6 0 -0.755239 1.215042 -0.223640 9 1 0 -0.794687 1.253049 -1.305900 10 1 0 -1.234187 2.108257 0.160930 11 6 0 -1.360922 -1.191251 -0.319449 12 1 0 -0.895909 -1.300283 -1.278615 13 1 0 -1.763834 -2.087662 0.114102 14 6 0 0.754733 1.215352 0.223648 15 1 0 0.794163 1.253369 1.305907 16 1 0 1.233312 2.108768 -0.160916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075937 0.000000 3 C 1.316841 2.074365 0.000000 4 H 2.091346 3.040858 1.071506 0.000000 5 H 2.094966 2.422747 1.074177 1.820142 0.000000 6 C 2.928255 3.676938 3.029557 2.835013 3.827456 7 H 3.676934 4.556387 3.610937 3.102320 4.455282 8 C 2.518199 3.080101 3.250034 3.363013 4.155134 9 H 2.764043 2.953247 3.641755 4.007151 4.373363 10 H 3.446960 4.011383 4.200636 4.171870 5.164166 11 C 3.029555 3.610940 2.796303 2.767903 3.257908 12 H 2.835015 3.102327 2.767908 3.122803 3.008945 13 H 3.827449 4.455280 3.257901 3.008933 3.535915 14 C 1.505382 2.208004 2.483201 2.731234 3.469754 15 H 2.142918 3.042122 2.695983 2.555489 3.757128 16 H 2.147649 2.430435 3.336703 3.715494 4.229474 6 7 8 9 10 6 C 0.000000 7 H 1.075937 0.000000 8 C 1.505381 2.208004 0.000000 9 H 2.142918 3.042124 1.083645 0.000000 10 H 2.147650 2.430437 1.084029 1.753890 0.000000 11 C 1.316841 2.074366 2.483199 2.695980 3.336702 12 H 2.091346 3.040858 2.731230 2.555483 3.715491 13 H 2.094967 2.422749 3.469753 3.757126 4.229474 14 C 2.518195 3.080095 1.574828 2.177530 2.181058 15 H 2.764038 2.953238 2.177529 3.057120 2.481131 16 H 3.446957 4.011378 2.181059 2.481133 2.488400 11 12 13 14 15 11 C 0.000000 12 H 1.071506 0.000000 13 H 1.074177 1.820142 0.000000 14 C 3.250029 3.363010 4.155127 0.000000 15 H 3.641750 4.007149 4.373356 1.083645 0.000000 16 H 4.200632 4.171866 5.164160 1.084029 1.753890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6202798 3.5403030 2.2867396 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3056236404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678385143 A.U. after 10 cycles Convg = 0.7206D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.93D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003074207 0.000534245 0.000100487 2 1 0.000314885 0.000293163 0.000064577 3 6 0.011860144 0.000727771 0.001006792 4 1 0.000913369 -0.000189702 0.000006678 5 1 0.001600563 0.000426850 0.000241792 6 6 -0.003074492 0.000532859 -0.000100608 7 1 -0.000315062 0.000293038 -0.000064614 8 6 0.000869495 -0.001469640 -0.000837838 9 1 0.000163583 -0.000275904 -0.000072517 10 1 0.000076317 -0.000042755 -0.000268759 11 6 -0.011860585 0.000722632 -0.001006765 12 1 -0.000913265 -0.000190123 -0.000006652 13 1 -0.001600797 0.000426203 -0.000241806 14 6 -0.000868637 -0.001469896 0.000837948 15 1 -0.000163433 -0.000275967 0.000072524 16 1 -0.000076291 -0.000042775 0.000268761 ------------------------------------------------------------------- Cartesian Forces: Max 0.011860585 RMS 0.002578936 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 4.71311 # 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 1.442719 -0.023862 -0.289379 2 1 0 1.908453 0.053090 -1.256291 3 6 0 1.389532 -1.188873 0.321795 4 1 0 0.922353 -1.305008 1.279335 5 1 0 1.810640 -2.077950 -0.109399 6 6 0 -1.442708 -0.024462 0.289380 7 1 0 -1.908470 0.052289 1.256295 8 6 0 -0.753193 1.211351 -0.225911 9 1 0 -0.789751 1.244704 -1.308493 10 1 0 -1.232067 2.107317 0.152685 11 6 0 -1.389037 -1.189445 -0.321804 12 1 0 -0.921814 -1.305377 -1.279346 13 1 0 -1.809772 -2.078702 0.109385 14 6 0 0.752689 1.211661 0.225919 15 1 0 0.789232 1.245022 1.308501 16 1 0 1.231192 2.107828 -0.152671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.316667 2.074152 0.000000 4 H 2.091167 3.040760 1.071739 0.000000 5 H 2.094525 2.422036 1.074113 1.820734 0.000000 6 C 2.942898 3.691259 3.062431 2.865890 3.867830 7 H 3.691256 4.569681 3.645625 3.139481 4.498312 8 C 2.520280 3.080197 3.263790 3.377171 4.172088 9 H 2.762567 2.950080 3.650946 4.016115 4.386330 10 H 3.448452 4.008482 4.215002 4.189848 5.181043 11 C 3.062430 3.645627 2.852134 2.814166 3.327535 12 H 2.865891 3.139486 2.814169 3.154014 3.071148 13 H 3.867825 4.498311 3.327530 3.071139 3.627016 14 C 1.506051 2.207946 2.485422 2.733513 3.471777 15 H 2.142506 3.041630 2.694029 2.553669 3.754445 16 H 2.146517 2.428705 3.334430 3.713956 4.225916 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 C 1.506051 2.207946 0.000000 9 H 2.142506 3.041631 1.083712 0.000000 10 H 2.146517 2.428707 1.084163 1.753506 0.000000 11 C 1.316667 2.074152 2.485420 2.694026 3.334429 12 H 2.091166 3.040760 2.733510 2.553664 3.713953 13 H 2.094525 2.422037 3.471776 3.754443 4.225917 14 C 2.520277 3.080192 1.572206 2.175921 2.178719 15 H 2.762563 2.950073 2.175920 3.056443 2.482964 16 H 3.448450 4.008478 2.178719 2.482966 2.482113 11 12 13 14 15 11 C 0.000000 12 H 1.071739 0.000000 13 H 1.074113 1.820734 0.000000 14 C 3.263786 3.377168 4.172083 0.000000 15 H 3.650942 4.016113 4.386324 1.083712 0.000000 16 H 4.214999 4.189845 5.181039 1.084163 1.753506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6361899 3.4714980 2.2624788 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7615613518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680104763 A.U. after 10 cycles Convg = 0.6669D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.92D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002883847 0.000532275 0.000159446 2 1 0.000256302 0.000268387 0.000048509 3 6 0.010393419 0.000733251 0.000713301 4 1 0.000849324 -0.000161185 0.000013298 5 1 0.001355555 0.000385051 0.000169620 6 6 -0.002884107 0.000530991 -0.000159544 7 1 -0.000256454 0.000268285 -0.000048537 8 6 0.000715165 -0.001438188 -0.000949517 9 1 0.000167134 -0.000275236 -0.000078312 10 1 0.000071612 -0.000040797 -0.000282007 11 6 -0.010393837 0.000728767 -0.000713277 12 1 -0.000849239 -0.000161573 -0.000013277 13 1 -0.001355759 0.000384504 -0.000169630 14 6 -0.000714380 -0.001438410 0.000949600 15 1 -0.000166994 -0.000275305 0.000078317 16 1 -0.000071588 -0.000040818 0.000282011 ------------------------------------------------------------------- Cartesian Forces: Max 0.010393837 RMS 0.002275556 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 5.02745 # 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 1.450584 -0.022036 -0.288985 2 1 0 1.916476 0.061809 -1.255306 3 6 0 1.417499 -1.186852 0.323711 4 1 0 0.949664 -1.309950 1.280319 5 1 0 1.854932 -2.068655 -0.106012 6 6 0 -1.450574 -0.022639 0.288985 7 1 0 -1.916498 0.061005 1.255309 8 6 0 -0.751222 1.207283 -0.228775 9 1 0 -0.783987 1.235294 -1.311693 10 1 0 -1.229875 2.106395 0.142951 11 6 0 -1.417006 -1.187436 -0.323719 12 1 0 -0.949122 -1.310332 -1.280330 13 1 0 -1.854069 -2.069425 0.105998 14 6 0 0.750720 1.207592 0.228783 15 1 0 0.783472 1.235610 1.311701 16 1 0 1.229000 2.106905 -0.142937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 C 1.316543 2.073988 0.000000 4 H 2.091019 3.040698 1.071971 0.000000 5 H 2.094189 2.421474 1.074051 1.821279 0.000000 6 C 2.958170 3.705266 3.095552 2.898458 3.907503 7 H 3.705263 4.582017 3.679749 3.177267 4.540080 8 C 2.522459 3.079365 3.277266 3.392173 4.187944 9 H 2.760456 2.944952 3.658944 4.025213 4.397003 10 H 3.449876 4.004370 4.229271 4.208968 5.197024 11 C 3.095551 3.679751 2.907504 2.861656 3.395514 12 H 2.898458 3.177270 2.861658 3.187838 3.133176 13 H 3.907499 4.540079 3.395510 3.133169 3.715055 14 C 1.506611 2.207788 2.487361 2.735567 3.473495 15 H 2.142173 3.041551 2.691920 2.551172 3.751813 16 H 2.145418 2.427428 3.331985 3.711952 4.222376 6 7 8 9 10 6 C 0.000000 7 H 1.076040 0.000000 8 C 1.506611 2.207788 0.000000 9 H 2.142173 3.041552 1.083776 0.000000 10 H 2.145418 2.427430 1.084293 1.753175 0.000000 11 C 1.316543 2.073988 2.487360 2.691918 3.331985 12 H 2.091019 3.040698 2.735565 2.551169 3.711950 13 H 2.094189 2.421475 3.473494 3.751812 4.222376 14 C 2.522457 3.079362 1.570092 2.174663 2.176687 15 H 2.760453 2.944947 2.174662 3.055998 2.485520 16 H 3.449875 4.004368 2.176688 2.485521 2.475439 11 12 13 14 15 11 C 0.000000 12 H 1.071971 0.000000 13 H 1.074051 1.821279 0.000000 14 C 3.277263 3.392171 4.187940 0.000000 15 H 3.658941 4.025211 4.396999 1.083776 0.000000 16 H 4.229269 4.208965 5.197020 1.084293 1.753175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538128 3.4039931 2.2385807 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2298119587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.681618747 A.U. after 10 cycles Convg = 0.6464D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.90D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002616779 0.000516906 0.000201753 2 1 0.000198658 0.000244049 0.000035075 3 6 0.009096527 0.000726171 0.000482762 4 1 0.000785847 -0.000136486 0.000016891 5 1 0.001147817 0.000345722 0.000110568 6 6 -0.002617018 0.000515753 -0.000201829 7 1 -0.000198789 0.000243971 -0.000035095 8 6 0.000618975 -0.001379786 -0.001037283 9 1 0.000171110 -0.000272791 -0.000080506 10 1 0.000067140 -0.000040660 -0.000292706 11 6 -0.009096917 0.000722266 -0.000482742 12 1 -0.000785778 -0.000136840 -0.000016876 13 1 -0.001147993 0.000345260 -0.000110575 14 6 -0.000618262 -0.001379992 0.001037343 15 1 -0.000170979 -0.000272863 0.000080510 16 1 -0.000067118 -0.000040682 0.000292711 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096917 RMS 0.002004310 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 5.34180 # 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 1.458579 -0.020028 -0.288431 2 1 0 1.923401 0.070832 -1.254696 3 6 0 1.445304 -1.184637 0.325214 4 1 0 0.978329 -1.314761 1.281568 5 1 0 1.897649 -2.059079 -0.103967 6 6 0 -1.458571 -0.020635 0.288432 7 1 0 -1.923427 0.070025 1.254698 8 6 0 -0.749236 1.202874 -0.232270 9 1 0 -0.777279 1.224763 -1.315522 10 1 0 -1.227642 2.105474 0.131607 11 6 0 -1.444812 -1.185233 -0.325222 12 1 0 -0.977785 -1.315155 -1.281579 13 1 0 -1.896791 -2.059867 0.103952 14 6 0 0.748736 1.203183 0.232278 15 1 0 0.776770 1.225076 1.315531 16 1 0 1.226769 2.105983 -0.131592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316454 2.073860 0.000000 4 H 2.090902 3.040668 1.072199 0.000000 5 H 2.093928 2.421025 1.073993 1.821775 0.000000 6 C 2.973640 3.718513 3.128696 2.932501 3.946320 7 H 3.718511 4.592945 3.713013 3.215361 4.580358 8 C 2.524499 3.077314 3.290441 3.408031 4.202713 9 H 2.757442 2.937504 3.665665 4.034380 4.405306 10 H 3.451084 3.998834 4.243460 4.229270 5.212143 11 C 3.128696 3.713014 2.962403 2.910355 3.461878 12 H 2.932502 3.215364 2.910357 3.224300 3.195045 13 H 3.946317 4.580357 3.461876 3.195040 3.800132 14 C 1.507070 2.207520 2.489081 2.737474 3.474969 15 H 2.141925 3.041892 2.689681 2.548048 3.749269 16 H 2.144355 2.426623 3.329356 3.709479 4.218837 6 7 8 9 10 6 C 0.000000 7 H 1.076096 0.000000 8 C 1.507070 2.207520 0.000000 9 H 2.141925 3.041892 1.083836 0.000000 10 H 2.144356 2.426624 1.084419 1.752901 0.000000 11 C 1.316453 2.073860 2.489081 2.689680 3.329356 12 H 2.090902 3.040668 2.737472 2.548046 3.709477 13 H 2.093928 2.421026 3.474969 3.749268 4.218837 14 C 2.524497 3.077312 1.568352 2.173678 2.174934 15 H 2.757440 2.937500 2.173677 3.055733 2.488864 16 H 3.451083 3.998832 2.174934 2.488865 2.468483 11 12 13 14 15 11 C 0.000000 12 H 1.072199 0.000000 13 H 1.073993 1.821775 0.000000 14 C 3.290439 3.408029 4.202711 0.000000 15 H 3.665663 4.034379 4.405304 1.083836 0.000000 16 H 4.243458 4.229269 5.212141 1.084419 1.752901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6729924 3.3382533 2.2152258 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7151354007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682951006 A.U. after 10 cycles Convg = 0.6123D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-09 5.75D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.83D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002313244 0.000489270 0.000232727 2 1 0.000144184 0.000219816 0.000024442 3 6 0.007952456 0.000710866 0.000304887 4 1 0.000724957 -0.000114727 0.000018197 5 1 0.000971828 0.000309617 0.000063167 6 6 -0.002313463 0.000488261 -0.000232783 7 1 -0.000144296 0.000219760 -0.000024456 8 6 0.000555664 -0.001302002 -0.001099461 9 1 0.000173624 -0.000267890 -0.000078800 10 1 0.000062989 -0.000042218 -0.000299586 11 6 -0.007952817 0.000707473 -0.000304871 12 1 -0.000724900 -0.000115049 -0.000018186 13 1 -0.000971979 0.000309225 -0.000063172 14 6 -0.000555023 -0.001302199 0.001099503 15 1 -0.000173500 -0.000267963 0.000078802 16 1 -0.000062967 -0.000042241 0.000299590 ------------------------------------------------------------------- Cartesian Forces: Max 0.007952817 RMS 0.001762508 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 5.65614 # 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 1.466520 -0.017862 -0.287720 2 1 0 1.928986 0.080092 -1.254487 3 6 0 1.472930 -1.182234 0.326337 4 1 0 1.008319 -1.319429 1.283103 5 1 0 1.938855 -2.049248 -0.103247 6 6 0 -1.466512 -0.018472 0.287720 7 1 0 -1.929017 0.079283 1.254489 8 6 0 -0.747175 1.198162 -0.236412 9 1 0 -0.769571 1.213098 -1.319972 10 1 0 -1.225397 2.104529 0.118598 11 6 0 -1.472439 -1.182842 -0.326346 12 1 0 -1.007773 -1.319837 -1.283113 13 1 0 -1.938002 -2.050053 0.103233 14 6 0 0.746677 1.198470 0.236420 15 1 0 0.769067 1.213408 1.319980 16 1 0 1.224524 2.105038 -0.118583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073755 0.000000 4 H 2.090815 3.040666 1.072420 0.000000 5 H 2.093719 2.420649 1.073937 1.822223 0.000000 6 C 2.988947 3.730620 3.161669 2.967839 3.984147 7 H 3.730618 4.602081 3.745148 3.253484 4.618931 8 C 2.526220 3.073824 3.303307 3.424756 4.216415 9 H 2.753344 2.927490 3.671070 4.043585 4.411223 10 H 3.451963 3.991721 4.257574 4.250770 5.226429 11 C 3.161668 3.745149 3.016818 2.960260 3.526663 12 H 2.967839 3.253486 2.960262 3.263447 3.256799 13 H 3.984145 4.618931 3.526662 3.256795 3.882352 14 C 1.507435 2.207131 2.490639 2.739310 3.476253 15 H 2.141767 3.042646 2.687350 2.544379 3.746852 16 H 2.143332 2.426303 3.326532 3.706540 4.215281 6 7 8 9 10 6 C 0.000000 7 H 1.076155 0.000000 8 C 1.507435 2.207131 0.000000 9 H 2.141767 3.042647 1.083894 0.000000 10 H 2.143332 2.426304 1.084541 1.752686 0.000000 11 C 1.316385 2.073755 2.490638 2.687349 3.326532 12 H 2.090815 3.040666 2.739309 2.544378 3.706539 13 H 2.093719 2.420649 3.476252 3.746852 4.215281 14 C 2.526219 3.073822 1.566896 2.172919 2.173454 15 H 2.753343 2.927488 2.172919 3.055609 2.493050 16 H 3.451963 3.991720 2.173454 2.493051 2.461375 11 12 13 14 15 11 C 0.000000 12 H 1.072420 0.000000 13 H 1.073937 1.822223 0.000000 14 C 3.303306 3.424754 4.216414 0.000000 15 H 3.671069 4.043585 4.411221 1.083894 0.000000 16 H 4.257572 4.250769 5.226428 1.084541 1.752686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6935888 3.2745969 2.1925468 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2208857815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684122984 A.U. after 10 cycles Convg = 0.5585D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.77D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002003118 0.000451029 0.000254902 2 1 0.000095028 0.000195628 0.000016930 3 6 0.006944843 0.000690952 0.000171605 4 1 0.000667177 -0.000095074 0.000017411 5 1 0.000822866 0.000277053 0.000026407 6 6 -0.002003316 0.000450164 -0.000254940 7 1 -0.000095124 0.000195592 -0.000016939 8 6 0.000510483 -0.001211897 -0.001132793 9 1 0.000173412 -0.000260012 -0.000073024 10 1 0.000059603 -0.000045299 -0.000301436 11 6 -0.006945176 0.000688007 -0.000171592 12 1 -0.000667131 -0.000095366 -0.000017404 13 1 -0.000822996 0.000276720 -0.000026410 14 6 -0.000509911 -0.001212088 0.001132820 15 1 -0.000173295 -0.000260085 0.000073025 16 1 -0.000059582 -0.000045322 0.000301439 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945176 RMS 0.001547679 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 5.97049 # 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 1.474261 -0.015566 -0.286852 2 1 0 1.933071 0.089498 -1.254683 3 6 0 1.500362 -1.179642 0.327126 4 1 0 1.039586 -1.323925 1.284940 5 1 0 1.978626 -2.039180 -0.103791 6 6 0 -1.474254 -0.016180 0.286852 7 1 0 -1.933107 0.088688 1.254684 8 6 0 -0.744998 1.193182 -0.241182 9 1 0 -0.760868 1.200336 -1.324991 10 1 0 -1.223149 2.103528 0.103963 11 6 0 -1.499872 -1.180262 -0.327134 12 1 0 -1.039037 -1.324346 -1.284950 13 1 0 -1.977779 -2.040002 0.103777 14 6 0 0.744502 1.193489 0.241190 15 1 0 0.760370 1.200642 1.324999 16 1 0 1.222276 2.104035 -0.103949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076217 0.000000 3 C 1.316329 2.073662 0.000000 4 H 2.090759 3.040685 1.072632 0.000000 5 H 2.093540 2.420310 1.073886 1.822624 0.000000 6 C 3.003810 3.741305 3.194308 3.004291 4.020885 7 H 3.741304 4.609150 3.775941 3.291396 4.655634 8 C 2.527502 3.068771 3.315857 3.442327 4.229086 9 H 2.748082 2.914827 3.675180 4.052810 4.414819 10 H 3.452436 3.982958 4.271594 4.273418 5.239900 11 C 3.194308 3.775942 3.070743 3.011356 3.589926 12 H 3.004292 3.291398 3.011357 3.305299 3.318496 13 H 4.020883 4.655634 3.589925 3.318493 3.961846 14 C 1.507710 2.206610 2.492080 2.741142 3.477388 15 H 2.141697 3.043785 2.684976 2.540277 3.744601 16 H 2.142349 2.426474 3.323506 3.703147 4.211686 6 7 8 9 10 6 C 0.000000 7 H 1.076217 0.000000 8 C 1.507710 2.206610 0.000000 9 H 2.141697 3.043786 1.083949 0.000000 10 H 2.142349 2.426475 1.084658 1.752532 0.000000 11 C 1.316329 2.073662 2.492079 2.684975 3.323506 12 H 2.090759 3.040685 2.741142 2.540275 3.703146 13 H 2.093540 2.420310 3.477387 3.744601 4.211686 14 C 2.527502 3.068770 1.565661 2.172351 2.172246 15 H 2.748081 2.914825 2.172351 3.055587 2.498094 16 H 3.452435 3.982958 2.172246 2.498095 2.454247 11 12 13 14 15 11 C 0.000000 12 H 1.072632 0.000000 13 H 1.073886 1.822624 0.000000 14 C 3.315856 3.442326 4.229085 0.000000 15 H 3.675179 4.052809 4.414818 1.083949 0.000000 16 H 4.271593 4.273417 5.239899 1.084658 1.752532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7154961 3.2132062 2.1706286 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7491887542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685153665 A.U. after 10 cycles Convg = 0.4771D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.56D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-10 4.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-15 1.70D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001707513 0.000403903 0.000269155 2 1 0.000052917 0.000171562 0.000012709 3 6 0.006058181 0.000668922 0.000076444 4 1 0.000612238 -0.000076902 0.000014629 5 1 0.000696907 0.000248115 -0.000000482 6 6 -0.001707688 0.000403173 -0.000269180 7 1 -0.000052998 0.000171542 -0.000012714 8 6 0.000473856 -0.001115148 -0.001134482 9 1 0.000169633 -0.000248819 -0.000063404 10 1 0.000057255 -0.000049568 -0.000297305 11 6 -0.006058489 0.000666367 -0.000076433 12 1 -0.000612202 -0.000077166 -0.000014625 13 1 -0.000697020 0.000247833 0.000000480 14 6 -0.000473348 -0.001115334 0.001134498 15 1 -0.000169523 -0.000248890 0.000063404 16 1 -0.000057232 -0.000049591 0.000297306 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058489 RMS 0.001357246 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.28484 # 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 1.481707 -0.013180 -0.285831 2 1 0 1.935600 0.098940 -1.255262 3 6 0 1.527593 -1.176854 0.327638 4 1 0 1.072052 -1.328191 1.287090 5 1 0 2.017067 -2.028887 -0.105475 6 6 0 -1.481702 -0.013796 0.285832 7 1 0 -1.935640 0.098128 1.255264 8 6 0 -0.742687 1.187966 -0.246520 9 1 0 -0.751254 1.186573 -1.330485 10 1 0 -1.220889 2.102429 0.087850 11 6 0 -1.527104 -1.177485 -0.327647 12 1 0 -1.071501 -1.328626 -1.287100 13 1 0 -2.016225 -2.029724 0.105460 14 6 0 0.742194 1.188272 0.246528 15 1 0 0.750761 1.186875 1.330493 16 1 0 1.220017 2.102936 -0.087835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076283 0.000000 3 C 1.316278 2.073571 0.000000 4 H 2.090730 3.040719 1.072832 0.000000 5 H 2.093374 2.419979 1.073840 1.822982 0.000000 6 C 3.018045 3.750417 3.226500 3.041679 4.056488 7 H 3.750417 4.614026 3.805266 3.328905 4.690383 8 C 2.528286 3.062150 3.328093 3.460677 4.240788 9 H 2.741682 2.899618 3.678084 4.062041 4.416269 10 H 3.452458 3.972574 4.285481 4.297082 5.252571 11 C 3.226500 3.805266 3.124191 3.063609 3.651766 12 H 3.041679 3.328906 3.063609 3.349817 3.380216 13 H 4.056488 4.690384 3.651766 3.380214 4.038804 14 C 1.507904 2.205955 2.493442 2.743021 3.478408 15 H 2.141710 3.045255 2.682611 2.535876 3.742547 16 H 2.141408 2.427127 3.320277 3.699317 4.208035 6 7 8 9 10 6 C 0.000000 7 H 1.076283 0.000000 8 C 1.507904 2.205955 0.000000 9 H 2.141710 3.045255 1.084000 0.000000 10 H 2.141408 2.427127 1.084768 1.752434 0.000000 11 C 1.316278 2.073571 2.493442 2.682610 3.320277 12 H 2.090730 3.040719 2.743021 2.535875 3.699316 13 H 2.093374 2.419979 3.478408 3.742547 4.208035 14 C 2.528285 3.062149 1.564598 2.171948 2.171303 15 H 2.741682 2.899617 2.171948 3.055627 2.503958 16 H 3.452458 3.972573 2.171303 2.503959 2.447221 11 12 13 14 15 11 C 0.000000 12 H 1.072832 0.000000 13 H 1.073840 1.822982 0.000000 14 C 3.328093 3.460676 4.240787 0.000000 15 H 3.678083 4.062041 4.416268 1.084000 0.000000 16 H 4.285481 4.297081 5.252571 1.084768 1.752434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7386521 3.1541268 2.1495023 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3008613672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686059467 A.U. after 9 cycles Convg = 0.8029D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-15 1.62D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001439973 0.000349590 0.000275662 2 1 0.000018953 0.000147757 0.000011586 3 6 0.005277782 0.000646162 0.000013935 4 1 0.000559544 -0.000059823 0.000010141 5 1 0.000590452 0.000222668 -0.000018294 6 6 -0.001440122 0.000348980 -0.000275677 7 1 -0.000019021 0.000147751 -0.000011588 8 6 0.000439343 -0.001015914 -0.001103325 9 1 0.000161843 -0.000234178 -0.000050679 10 1 0.000055885 -0.000054473 -0.000286618 11 6 -0.005278068 0.000643948 -0.000013927 12 1 -0.000559516 -0.000060062 -0.000010138 13 1 -0.000590550 0.000222427 0.000018293 14 6 -0.000438894 -0.001016092 0.001103332 15 1 -0.000161742 -0.000234245 0.000050678 16 1 -0.000055862 -0.000054496 0.000286619 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278068 RMS 0.001188424 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.59918 # 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 1.488816 -0.010749 -0.284672 2 1 0 1.936625 0.108289 -1.256181 3 6 0 1.554632 -1.173857 0.327950 4 1 0 1.105613 -1.332149 1.289559 5 1 0 2.054325 -2.018371 -0.108106 6 6 0 -1.488811 -0.011368 0.284672 7 1 0 -1.936669 0.107477 1.256183 8 6 0 -0.740245 1.182543 -0.252322 9 1 0 -0.740885 1.171960 -1.336318 10 1 0 -1.218594 2.101186 0.070515 11 6 0 -1.554145 -1.174499 -0.327958 12 1 0 -1.105060 -1.332598 -1.289569 13 1 0 -2.053487 -2.019224 0.108091 14 6 0 0.739754 1.182848 0.252331 15 1 0 0.740398 1.172257 1.336326 16 1 0 1.217722 2.101691 -0.070501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.316228 2.073473 0.000000 4 H 2.090729 3.040763 1.073018 0.000000 5 H 2.093209 2.419631 1.073798 1.823300 0.000000 6 C 3.031570 3.757946 3.258189 3.079821 4.090984 7 H 3.757946 4.616750 3.833094 3.365875 4.723192 8 C 2.528577 3.054077 3.340029 3.479693 4.251619 9 H 2.734287 2.882165 3.679950 4.071282 4.415870 10 H 3.452027 3.960703 4.299181 4.321549 5.264470 11 C 3.258189 3.833095 3.177216 3.116973 3.712345 12 H 3.079821 3.365876 3.116974 3.396907 3.442071 13 H 4.090983 4.723192 3.712345 3.442070 4.113497 14 C 1.508024 2.205172 2.494754 2.744978 3.479341 15 H 2.141790 3.046979 2.680308 2.531328 3.740708 16 H 2.140506 2.428232 3.316849 3.695076 4.204311 6 7 8 9 10 6 C 0.000000 7 H 1.076352 0.000000 8 C 1.508024 2.205172 0.000000 9 H 2.141790 3.046979 1.084047 0.000000 10 H 2.140506 2.428233 1.084872 1.752383 0.000000 11 C 1.316228 2.073473 2.494754 2.680307 3.316849 12 H 2.090729 3.040763 2.744978 2.531327 3.695076 13 H 2.093209 2.419631 3.479341 3.740708 4.204311 14 C 2.528577 3.054077 1.563673 2.171684 2.170606 15 H 2.734286 2.882164 2.171684 3.055687 2.510545 16 H 3.452027 3.960703 2.170606 2.510545 2.440394 11 12 13 14 15 11 C 0.000000 12 H 1.073018 0.000000 13 H 1.073798 1.823300 0.000000 14 C 3.340028 3.479693 4.251619 0.000000 15 H 3.679950 4.071282 4.415870 1.084047 0.000000 16 H 4.299180 4.321549 5.264470 1.084872 1.752383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630423 3.0972693 2.1291411 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8753000777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686854208 A.U. after 9 cycles Convg = 0.6168D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-10 4.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-15 1.56D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001207435 0.000289710 0.000274495 2 1 -0.000006561 0.000124367 0.000012931 3 6 0.004589744 0.000623284 -0.000020846 4 1 0.000508564 -0.000043627 0.000004547 5 1 0.000500330 0.000200320 -0.000028066 6 6 -0.001207558 0.000289203 -0.000274503 7 1 0.000006506 0.000124371 -0.000012932 8 6 0.000402742 -0.000917060 -0.001040449 9 1 0.000150034 -0.000216197 -0.000036063 10 1 0.000055132 -0.000059250 -0.000269290 11 6 -0.004590012 0.000621367 0.000020853 12 1 -0.000508544 -0.000043841 -0.000004546 13 1 -0.000500416 0.000200115 0.000028066 14 6 -0.000402346 -0.000917228 0.001040451 15 1 -0.000149942 -0.000216260 0.000036062 16 1 -0.000055107 -0.000059274 0.000269291 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590012 RMS 0.001038322 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 6.91355 # 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 1.495591 -0.008327 -0.283394 2 1 0 1.936289 0.117400 -1.257387 3 6 0 1.581515 -1.170628 0.328156 4 1 0 1.140157 -1.335693 1.292361 5 1 0 2.090588 -2.007630 -0.111428 6 6 0 -1.495587 -0.008950 0.283394 7 1 0 -1.936337 0.116588 1.257388 8 6 0 -0.737696 1.176934 -0.258449 9 1 0 -0.729988 1.156698 -1.342322 10 1 0 -1.216228 2.099748 0.052316 11 6 0 -1.581029 -1.171281 -0.328165 12 1 0 -1.139604 -1.336157 -1.292370 13 1 0 -2.089755 -2.008497 0.111414 14 6 0 0.737207 1.177238 0.258458 15 1 0 0.729508 1.156991 1.342330 16 1 0 1.215358 2.100253 -0.052302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073362 0.000000 4 H 2.090750 3.040809 1.073188 0.000000 5 H 2.093037 2.419253 1.073761 1.823579 0.000000 6 C 3.044403 3.764006 3.289385 3.118559 4.124471 7 H 3.764006 4.617503 3.859493 3.402229 4.754165 8 C 2.528445 3.044780 3.351700 3.499234 4.261719 9 H 2.726134 2.862933 3.681031 4.080564 4.414036 10 H 3.451180 3.947581 4.312635 4.346553 5.275643 11 C 3.289386 3.859493 3.229930 3.171434 3.771900 12 H 3.118559 3.402230 3.171434 3.446469 3.504232 13 H 4.124471 4.754166 3.771900 3.504231 4.186279 14 C 1.508083 2.204278 2.496035 2.747025 3.480207 15 H 2.141921 3.048868 2.678110 2.526777 3.739088 16 H 2.139637 2.429749 3.313228 3.690460 4.200503 6 7 8 9 10 6 C 0.000000 7 H 1.076423 0.000000 8 C 1.508083 2.204278 0.000000 9 H 2.141921 3.048868 1.084089 0.000000 10 H 2.139637 2.429749 1.084968 1.752367 0.000000 11 C 1.316176 2.073362 2.496035 2.678110 3.313228 12 H 2.090750 3.040809 2.747025 2.526777 3.690460 13 H 2.093037 2.419253 3.480207 3.739087 4.200503 14 C 2.528445 3.044779 1.562860 2.171538 2.170122 15 H 2.726134 2.862933 2.171538 3.055729 2.517701 16 H 3.451180 3.947581 2.170122 2.517701 2.433835 11 12 13 14 15 11 C 0.000000 12 H 1.073188 0.000000 13 H 1.073761 1.823579 0.000000 14 C 3.351700 3.499234 4.261719 0.000000 15 H 3.681030 4.080565 4.414036 1.084089 0.000000 16 H 4.312635 4.346553 5.275642 1.084968 1.752367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887019 3.0424157 2.1094602 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4704410770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687549406 A.U. after 9 cycles Convg = 0.5269D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-15 1.51D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011084 0.000225819 0.000265903 2 1 -0.000024050 0.000101528 0.000015840 3 6 0.003980922 0.000600478 -0.000032635 4 1 0.000458892 -0.000028222 -0.000001381 5 1 0.000423775 0.000180517 -0.000031078 6 6 -0.001011180 0.000225397 -0.000265907 7 1 0.000024005 0.000101539 -0.000015840 8 6 0.000361897 -0.000820381 -0.000949451 9 1 0.000134624 -0.000195309 -0.000021055 10 1 0.000054405 -0.000063096 -0.000245826 11 6 -0.003981175 0.000598820 0.000032641 12 1 -0.000458879 -0.000028415 0.000001381 13 1 -0.000423851 0.000180343 0.000031079 14 6 -0.000361549 -0.000820534 0.000949450 15 1 -0.000134542 -0.000195365 0.000021054 16 1 -0.000054378 -0.000063120 0.000245826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981175 RMS 0.000904124 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.22792 # 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 1.502070 -0.005978 -0.282030 2 1 0 1.934790 0.126105 -1.258833 3 6 0 1.608299 -1.167140 0.328374 4 1 0 1.175581 -1.338690 1.295530 5 1 0 2.126072 -1.996659 -0.115134 6 6 0 -1.502067 -0.006603 0.282030 7 1 0 -1.934842 0.125294 1.258834 8 6 0 -0.735081 1.171162 -0.264731 9 1 0 -0.718846 1.141026 -1.348314 10 1 0 -1.213759 2.098070 0.033689 11 6 0 -1.607815 -1.167804 -0.328382 12 1 0 -1.175026 -1.339168 -1.295540 13 1 0 -2.125244 -1.997541 0.115120 14 6 0 0.734596 1.171464 0.264739 15 1 0 0.718373 1.141315 1.348322 16 1 0 1.212889 2.098573 -0.033674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.316121 2.073235 0.000000 4 H 2.090792 3.040854 1.073343 0.000000 5 H 2.092856 2.418835 1.073727 1.823823 0.000000 6 C 3.056632 3.768801 3.320147 3.157759 4.157097 7 H 3.768801 4.616569 3.884584 3.437925 4.783461 8 C 2.528003 3.034567 3.363162 3.519148 4.271261 9 H 2.717545 2.842509 3.681646 4.089959 4.411277 10 H 3.449989 3.933526 4.325789 4.371786 5.286155 11 C 3.320147 3.884584 3.282487 3.227009 3.830717 12 H 3.157759 3.437926 3.227010 3.498429 3.566918 13 H 4.157097 4.783461 3.830717 3.566918 4.257547 14 C 1.508093 2.203297 2.497294 2.749159 3.481023 15 H 2.142080 3.050833 2.676047 2.522350 3.737673 16 H 2.138794 2.431622 3.309427 3.685506 4.196602 6 7 8 9 10 6 C 0.000000 7 H 1.076493 0.000000 8 C 1.508093 2.203297 0.000000 9 H 2.142080 3.050833 1.084123 0.000000 10 H 2.138794 2.431622 1.085056 1.752371 0.000000 11 C 1.316121 2.073235 2.497294 2.676047 3.309427 12 H 2.090792 3.040854 2.749159 2.522350 3.685506 13 H 2.092856 2.418835 3.481022 3.737673 4.196602 14 C 2.528003 3.034567 1.562142 2.171488 2.169809 15 H 2.717545 2.842509 2.171488 3.055724 2.525228 16 H 3.449989 3.933526 2.169809 2.525228 2.427584 11 12 13 14 15 11 C 0.000000 12 H 1.073343 0.000000 13 H 1.073727 1.823823 0.000000 14 C 3.363162 3.519148 4.271261 0.000000 15 H 3.681646 4.089959 4.411277 1.084123 0.000000 16 H 4.325789 4.371786 5.286155 1.085056 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157036 2.9892698 2.0903356 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0831668994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688154460 A.U. after 9 cycles Convg = 0.5076D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.49D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000847829 0.000159443 0.000250483 2 1 -0.000034682 0.000079363 0.000019285 3 6 0.003439460 0.000577776 -0.000026083 4 1 0.000410513 -0.000013563 -0.000006823 5 1 0.000358299 0.000162576 -0.000028863 6 6 -0.000847897 0.000159092 -0.000250485 7 1 0.000034648 0.000079378 -0.000019285 8 6 0.000316335 -0.000726985 -0.000836354 9 1 0.000116452 -0.000172229 -0.000007214 10 1 0.000053052 -0.000065235 -0.000217317 11 6 -0.003439701 0.000576347 0.000026088 12 1 -0.000410507 -0.000013734 0.000006823 13 1 -0.000358367 0.000162428 0.000028864 14 6 -0.000316030 -0.000727121 0.000836351 15 1 -0.000116381 -0.000172277 0.000007212 16 1 -0.000053025 -0.000065258 0.000217317 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439701 RMS 0.000783403 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 7.54230 # 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 1.508307 -0.003773 -0.280624 2 1 0 1.932323 0.134202 -1.260502 3 6 0 1.635059 -1.163355 0.328742 4 1 0 1.211816 -1.340965 1.299147 5 1 0 2.160992 -1.985461 -0.118875 6 6 0 -1.508306 -0.004400 0.280624 7 1 0 -1.932378 0.133391 1.260503 8 6 0 -0.732461 1.165244 -0.270979 9 1 0 -0.707783 1.125210 -1.354111 10 1 0 -1.211166 2.096108 0.015121 11 6 0 -1.634576 -1.164030 -0.328750 12 1 0 -1.211260 -1.341458 -1.299156 13 1 0 -2.160169 -1.986357 0.118861 14 6 0 0.731977 1.165546 0.270988 15 1 0 0.707316 1.125494 1.354119 16 1 0 1.210297 2.096611 -0.015107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073093 0.000000 4 H 2.090853 3.040896 1.073483 0.000000 5 H 2.092665 2.418381 1.073697 1.824033 0.000000 6 C 3.068380 3.772559 3.350557 3.197320 4.189027 7 H 3.772559 4.614259 3.908495 3.472921 4.811227 8 C 2.527397 3.023785 3.374490 3.539293 4.280438 9 H 2.708880 2.821528 3.682177 4.099592 4.408169 10 H 3.448551 3.918905 4.338601 4.396935 5.296094 11 C 3.350557 3.908495 3.335087 3.283794 3.889105 12 H 3.197321 3.472921 3.283794 3.552813 3.630412 13 H 4.189027 4.811227 3.889105 3.630412 4.327696 14 C 1.508068 2.202263 2.498533 2.751355 3.481798 15 H 2.142245 3.052793 2.674123 2.518127 3.736432 16 H 2.137971 2.433800 3.305454 3.680243 4.192600 6 7 8 9 10 6 C 0.000000 7 H 1.076563 0.000000 8 C 1.508068 2.202263 0.000000 9 H 2.142245 3.052793 1.084152 0.000000 10 H 2.137971 2.433800 1.085137 1.752380 0.000000 11 C 1.316064 2.073093 2.498533 2.674123 3.305454 12 H 2.090853 3.040896 2.751355 2.518126 3.680243 13 H 2.092665 2.418381 3.481798 3.736432 4.192600 14 C 2.527397 3.023785 1.561508 2.171516 2.169613 15 H 2.708880 2.821528 2.171516 3.055652 2.532900 16 H 3.448551 3.918905 2.169613 2.532900 2.421652 11 12 13 14 15 11 C 0.000000 12 H 1.073483 0.000000 13 H 1.073697 1.824033 0.000000 14 C 3.374490 3.539293 4.280438 0.000000 15 H 3.682177 4.099592 4.408169 1.084152 0.000000 16 H 4.338601 4.396935 5.296094 1.085137 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8441457 2.9374993 2.0716243 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7097439769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688677356 A.U. after 9 cycles Convg = 0.5316D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.51D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711702 0.000091901 0.000229297 2 1 -0.000040174 0.000057941 0.000022450 3 6 0.002955103 0.000555378 -0.000005886 4 1 0.000363797 0.000000421 -0.000011222 5 1 0.000301786 0.000145823 -0.000023079 6 6 -0.000711741 0.000091607 -0.000229298 7 1 0.000040149 0.000057958 -0.000022450 8 6 0.000267064 -0.000637481 -0.000708944 9 1 0.000096662 -0.000147891 0.000004149 10 1 0.000050506 -0.000065112 -0.000185353 11 6 -0.002955334 0.000554151 0.000005890 12 1 -0.000363796 0.000000269 0.000011222 13 1 -0.000301847 0.000145698 0.000023079 14 6 -0.000266798 -0.000637597 0.000708940 15 1 -0.000096601 -0.000147931 -0.000004149 16 1 -0.000050478 -0.000065134 0.000185353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955334 RMS 0.000674295 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.85666 # 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 1.514345 -0.001799 -0.279234 2 1 0 1.929013 0.141435 -1.262427 3 6 0 1.661869 -1.159228 0.329423 4 1 0 1.248849 -1.342289 1.303352 5 1 0 2.195522 -1.974054 -0.122282 6 6 0 -1.514344 -0.002429 0.279234 7 1 0 -1.929071 0.140626 1.262428 8 6 0 -0.729904 1.159205 -0.276997 9 1 0 -0.697142 1.109533 -1.359537 10 1 0 -1.208453 2.093831 -0.002865 11 6 0 -1.661388 -1.159914 -0.329432 12 1 0 -1.248292 -1.342797 -1.303362 13 1 0 -2.194703 -1.974965 0.122268 14 6 0 0.729423 1.159506 0.277005 15 1 0 0.696682 1.109813 1.359545 16 1 0 1.207585 2.094332 0.002880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076630 0.000000 3 C 1.316005 2.072939 0.000000 4 H 2.090928 3.040934 1.073608 0.000000 5 H 2.092469 2.417902 1.073669 1.824211 0.000000 6 C 3.079747 3.775463 3.380685 3.237171 4.220382 7 H 3.775463 4.610825 3.931281 3.507120 4.837516 8 C 2.526774 3.012767 3.385772 3.559556 4.289448 9 H 2.700516 2.800596 3.683042 4.109658 4.405317 10 H 3.446980 3.904105 4.351040 4.421702 5.305562 11 C 3.380685 3.931281 3.387938 3.341964 3.947339 12 H 3.237171 3.507120 3.341964 3.609802 3.695036 13 H 4.220382 4.837516 3.947339 3.695036 4.397031 14 C 1.508023 2.201212 2.499745 2.753574 3.482538 15 H 2.142394 3.054690 2.672317 2.514130 3.735313 16 H 2.137160 2.436240 3.301311 3.674683 4.188489 6 7 8 9 10 6 C 0.000000 7 H 1.076630 0.000000 8 C 1.508023 2.201212 0.000000 9 H 2.142394 3.054690 1.084174 0.000000 10 H 2.137160 2.436240 1.085211 1.752381 0.000000 11 C 1.316005 2.072939 2.499745 2.672317 3.301311 12 H 2.090928 3.040934 2.753574 2.514130 3.674683 13 H 2.092469 2.417902 3.482538 3.735313 4.188489 14 C 2.526774 3.012767 1.560947 2.171603 2.169482 15 H 2.700516 2.800596 2.171603 3.055512 2.540471 16 H 3.446980 3.904105 2.169482 2.540471 2.416044 11 12 13 14 15 11 C 0.000000 12 H 1.073608 0.000000 13 H 1.073669 1.824211 0.000000 14 C 3.385772 3.559556 4.289448 0.000000 15 H 3.683042 4.109659 4.405317 1.084174 0.000000 16 H 4.351040 4.421702 5.305562 1.085211 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8741257 2.8868053 2.0531976 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3465706717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689125195 A.U. after 9 cycles Convg = 0.6686D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.24D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.56D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595670 0.000024310 0.000203886 2 1 -0.000042507 0.000037270 0.000024976 3 6 0.002519705 0.000533765 0.000023239 4 1 0.000319443 0.000013824 -0.000014456 5 1 0.000252580 0.000129633 -0.000015401 6 6 -0.000595680 0.000024064 -0.000203886 7 1 0.000042491 0.000037288 -0.000024976 8 6 0.000216160 -0.000552215 -0.000575874 9 1 0.000076556 -0.000123314 0.000012114 10 1 0.000046391 -0.000062445 -0.000151813 11 6 -0.002519926 0.000532720 -0.000023235 12 1 -0.000319448 0.000013691 0.000014456 13 1 -0.000252634 0.000129528 0.000015402 14 6 -0.000215930 -0.000552308 0.000575871 15 1 -0.000076504 -0.000123346 -0.000012115 16 1 -0.000046365 -0.000062466 0.000151812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519926 RMS 0.000575617 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 8.17103 # 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 1.520186 -0.000161 -0.277932 2 1 0 1.924852 0.147477 -1.264706 3 6 0 1.688800 -1.154702 0.330609 4 1 0 1.286752 -1.342364 1.308371 5 1 0 2.229766 -1.962483 -0.124969 6 6 0 -1.520186 -0.000793 0.277932 7 1 0 -1.924913 0.146670 1.264707 8 6 0 -0.727489 1.153077 -0.282588 9 1 0 -0.687276 1.094294 -1.364438 10 1 0 -1.205657 2.091212 -0.019735 11 6 0 -1.688321 -1.155399 -0.330618 12 1 0 -1.286195 -1.342888 -1.308381 13 1 0 -2.228952 -1.963408 0.124955 14 6 0 0.727010 1.153377 0.282596 15 1 0 0.686822 1.094570 1.364446 16 1 0 1.204789 2.091712 0.019750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072781 0.000000 4 H 2.091018 3.040974 1.073722 0.000000 5 H 2.092274 2.417416 1.073642 1.824360 0.000000 6 C 3.090767 3.777565 3.410552 3.277272 4.251199 7 H 3.777565 4.606367 3.952850 3.540327 4.862209 8 C 2.526266 3.001782 3.397102 3.579880 4.298478 9 H 2.692808 2.780219 3.684685 4.120436 4.403329 10 H 3.445392 3.889491 4.363093 4.445831 5.314664 11 C 3.410552 3.952850 3.441245 3.401808 4.005631 12 H 3.277272 3.540327 3.401808 3.669801 3.761162 13 H 4.251199 4.862209 4.005631 3.761162 4.465717 14 C 1.507968 2.200182 2.500914 2.755766 3.483240 15 H 2.142507 3.056491 2.670580 2.510319 3.734247 16 H 2.136357 2.438928 3.296984 3.668806 4.184258 6 7 8 9 10 6 C 0.000000 7 H 1.076696 0.000000 8 C 1.507968 2.200182 0.000000 9 H 2.142507 3.056491 1.084192 0.000000 10 H 2.136357 2.438928 1.085281 1.752367 0.000000 11 C 1.315948 2.072781 2.500914 2.670580 3.296984 12 H 2.091018 3.040974 2.755766 2.510319 3.668806 13 H 2.092274 2.417416 3.483240 3.734247 4.184258 14 C 2.526266 3.001782 1.560449 2.171731 2.169365 15 H 2.692808 2.780219 2.171731 3.055315 2.547691 16 H 3.445392 3.889491 2.169365 2.547691 2.410770 11 12 13 14 15 11 C 0.000000 12 H 1.073722 0.000000 13 H 1.073642 1.824360 0.000000 14 C 3.397102 3.579880 4.298478 0.000000 15 H 3.684685 4.120436 4.403329 1.084192 0.000000 16 H 4.363093 4.445831 5.314664 1.085281 1.752367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057216 2.8369638 2.0349640 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9907402753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689504908 A.U. after 9 cycles Convg = 0.7955D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.57D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493405 -0.000042766 0.000176399 2 1 -0.000043594 0.000017274 0.000027185 3 6 0.002127294 0.000513906 0.000056625 4 1 0.000278382 0.000026853 -0.000017152 5 1 0.000209499 0.000113575 -0.000007354 6 6 -0.000493388 -0.000042970 -0.000176400 7 1 0.000043586 0.000017292 -0.000027185 8 6 0.000166300 -0.000471444 -0.000445468 9 1 0.000057398 -0.000099452 0.000016302 10 1 0.000040606 -0.000057255 -0.000118575 11 6 -0.002127507 0.000513024 -0.000056622 12 1 -0.000278393 0.000026738 0.000017152 13 1 -0.000209546 0.000113489 0.000007355 14 6 -0.000166105 -0.000471516 0.000445464 15 1 -0.000057357 -0.000099475 -0.000016303 16 1 -0.000040582 -0.000057273 0.000118575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127507 RMS 0.000486834 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.48534 # 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 1.525765 0.001008 -0.276802 2 1 0 1.919645 0.151896 -1.267510 3 6 0 1.715880 -1.149714 0.332517 4 1 0 1.325663 -1.340804 1.314515 5 1 0 2.263699 -1.950838 -0.126552 6 6 0 -1.525765 0.000374 0.276802 7 1 0 -1.919708 0.151091 1.267511 8 6 0 -0.725298 1.146913 -0.287554 9 1 0 -0.678542 1.079830 -1.368673 10 1 0 -1.202859 2.088241 -0.034932 11 6 0 -1.715403 -1.150424 -0.332525 12 1 0 -1.325107 -1.341345 -1.314524 13 1 0 -2.262889 -1.951777 0.126538 14 6 0 0.724822 1.147212 0.287562 15 1 0 0.678094 1.080101 1.368680 16 1 0 1.201993 2.088739 0.034946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072630 0.000000 4 H 2.091122 3.041023 1.073827 0.000000 5 H 2.092086 2.416950 1.073615 1.824480 0.000000 6 C 3.101340 3.778717 3.440068 3.317567 4.281349 7 H 3.778717 4.600756 3.972884 3.572169 4.884916 8 C 2.525964 2.991002 3.408568 3.600250 4.307677 9 H 2.686076 2.760773 3.687569 4.132287 4.402793 10 H 3.443897 3.875399 4.374747 4.469092 5.323493 11 C 3.440068 3.972884 3.495137 3.463678 4.064030 12 H 3.317567 3.572169 3.463678 3.733420 3.829136 13 H 4.281349 4.884916 4.064030 3.829136 4.533658 14 C 1.507912 2.199205 2.502017 2.757874 3.483898 15 H 2.142568 3.058188 2.668841 2.506604 3.733156 16 H 2.135565 2.441880 3.292448 3.662562 4.179890 6 7 8 9 10 6 C 0.000000 7 H 1.076760 0.000000 8 C 1.507912 2.199205 0.000000 9 H 2.142568 3.058188 1.084207 0.000000 10 H 2.135565 2.441880 1.085348 1.752332 0.000000 11 C 1.315894 2.072630 2.502017 2.668841 3.292448 12 H 2.091122 3.041023 2.757874 2.506604 3.662562 13 H 2.092086 2.416950 3.483898 3.733156 4.179890 14 C 2.525964 2.991002 1.560002 2.171885 2.169215 15 H 2.686076 2.760773 2.171885 3.055088 2.554302 16 H 3.443897 3.875399 2.169215 2.554302 2.405868 11 12 13 14 15 11 C 0.000000 12 H 1.073827 0.000000 13 H 1.073615 1.824480 0.000000 14 C 3.408568 3.600250 4.307677 0.000000 15 H 3.687569 4.132288 4.402793 1.084207 0.000000 16 H 4.374747 4.469092 5.323493 1.085348 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9389339 2.7879147 2.0169094 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6409599431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689823379 A.U. after 9 cycles Convg = 0.9666D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 1.58D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400878 -0.000108927 0.000149191 2 1 -0.000044962 -0.000002208 0.000030199 3 6 0.001774427 0.000497084 0.000089972 4 1 0.000241597 0.000039783 -0.000020691 5 1 0.000171974 0.000097302 -0.000000207 6 6 -0.000400833 -0.000109092 -0.000149192 7 1 0.000044963 -0.000002189 -0.000030199 8 6 0.000120193 -0.000395608 -0.000324767 9 1 0.000040258 -0.000077103 0.000016766 10 1 0.000033300 -0.000049756 -0.000087286 11 6 -0.001774633 0.000496348 -0.000089968 12 1 -0.000241613 0.000039683 0.000020691 13 1 -0.000172015 0.000097231 0.000000208 14 6 -0.000120029 -0.000395660 0.000324765 15 1 -0.000040226 -0.000077119 -0.000016767 16 1 -0.000033279 -0.000049770 0.000087286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774633 RMS 0.000408067 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.79965 # 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 1.530936 0.001547 -0.275933 2 1 0 1.912991 0.154145 -1.271070 3 6 0 1.743090 -1.144198 0.335385 4 1 0 1.365800 -1.337137 1.322171 5 1 0 2.297157 -1.939257 -0.126653 6 6 0 -1.530937 0.000910 0.275933 7 1 0 -1.913055 0.153343 1.271071 8 6 0 -0.723415 1.140794 -0.291701 9 1 0 -0.671293 1.066521 -1.372119 10 1 0 -1.200188 2.084915 -0.047875 11 6 0 -1.742616 -1.144918 -0.335393 12 1 0 -1.365245 -1.337694 -1.322181 13 1 0 -2.296353 -1.940211 0.126639 14 6 0 0.722942 1.141092 0.291709 15 1 0 0.670851 1.066789 1.372127 16 1 0 1.199323 2.085413 0.047890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.315846 2.072500 0.000000 4 H 2.091239 3.041092 1.073928 0.000000 5 H 2.091913 2.416528 1.073587 1.824573 0.000000 6 C 3.111209 3.778536 3.469014 3.357986 4.310526 7 H 3.778536 4.593594 3.990804 3.602087 4.904946 8 C 2.525913 2.980483 3.420245 3.620711 4.317154 9 H 2.680599 2.742474 3.692167 4.145663 4.404269 10 H 3.442597 3.862119 4.385995 4.491299 5.332129 11 C 3.469014 3.990804 3.549660 3.527990 4.122416 12 H 3.357986 3.602087 3.527990 3.801474 3.899276 13 H 4.310526 4.904946 4.122416 3.899276 4.600489 14 C 1.507858 2.198308 2.503030 2.759844 3.484499 15 H 2.142566 3.059791 2.667020 2.502861 3.731961 16 H 2.134789 2.445152 3.287662 3.655866 4.175365 6 7 8 9 10 6 C 0.000000 7 H 1.076824 0.000000 8 C 1.507858 2.198308 0.000000 9 H 2.142566 3.059791 1.084222 0.000000 10 H 2.134789 2.445152 1.085416 1.752279 0.000000 11 C 1.315846 2.072500 2.503030 2.667020 3.287662 12 H 2.091239 3.041092 2.759844 2.502861 3.655866 13 H 2.091913 2.416528 3.484499 3.731961 4.175365 14 C 2.525913 2.980483 1.559589 2.172045 2.168997 15 H 2.680599 2.742474 2.172045 3.054871 2.560034 16 H 3.442597 3.862119 2.168997 2.560034 2.401422 11 12 13 14 15 11 C 0.000000 12 H 1.073928 0.000000 13 H 1.073587 1.824573 0.000000 14 C 3.420245 3.620711 4.317154 0.000000 15 H 3.692167 4.145663 4.404269 1.084222 0.000000 16 H 4.385995 4.491299 5.332129 1.085416 1.752279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9736673 2.7397595 1.9990994 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2976556451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690088068 A.U. after 10 cycles Convg = 0.1963D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.58D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317263 -0.000174369 0.000124730 2 1 -0.000047645 -0.000021456 0.000036184 3 6 0.001459484 0.000485159 0.000119504 4 1 0.000210043 0.000053067 -0.000027539 5 1 0.000139848 0.000080738 0.000005243 6 6 -0.000317190 -0.000174500 -0.000124731 7 1 0.000047654 -0.000021436 -0.000036184 8 6 0.000080034 -0.000325345 -0.000218771 9 1 0.000025830 -0.000056866 0.000014157 10 1 0.000024945 -0.000040471 -0.000059204 11 6 -0.001459685 0.000484555 -0.000119501 12 1 -0.000210065 0.000052980 0.000027539 13 1 -0.000139881 0.000080680 -0.000005242 14 6 -0.000079899 -0.000325380 0.000218769 15 1 -0.000025806 -0.000056876 -0.000014157 16 1 -0.000024929 -0.000040481 0.000059204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459685 RMS 0.000339987 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 9.11391 # 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 1.535474 0.001266 -0.275414 2 1 0 1.904330 0.153576 -1.275635 3 6 0 1.770311 -1.138095 0.339447 4 1 0 1.407347 -1.330829 1.331743 5 1 0 2.329794 -1.927948 -0.124921 6 6 0 -1.535474 0.000627 0.275414 7 1 0 -1.904393 0.152778 1.275636 8 6 0 -0.721926 1.134839 -0.294835 9 1 0 -0.665882 1.054823 -1.374665 10 1 0 -1.197814 2.081252 -0.057950 11 6 0 -1.769839 -1.138827 -0.339455 12 1 0 -1.406795 -1.331403 -1.331753 13 1 0 -2.328994 -1.928915 0.124907 14 6 0 0.721456 1.135136 0.294843 15 1 0 0.665444 1.055089 1.374673 16 1 0 1.196951 2.081749 0.057965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072406 0.000000 4 H 2.091375 3.041196 1.074031 0.000000 5 H 2.091760 2.416176 1.073557 1.824645 0.000000 6 C 3.119957 3.776427 3.496999 3.398353 4.338198 7 H 3.776426 4.584251 4.005778 3.629306 4.921313 8 C 2.526107 2.970197 3.432170 3.641302 4.326954 9 H 2.676621 2.725443 3.698933 4.161041 4.408271 10 H 3.441584 3.849934 4.396805 4.512252 5.340617 11 C 3.496999 4.005778 3.604660 3.595035 4.180398 12 H 3.398353 3.629306 3.595035 3.874740 3.971700 13 H 4.338198 4.921313 4.180398 3.971700 4.665481 14 C 1.507806 2.197511 2.503930 2.761629 3.485030 15 H 2.142494 3.061323 2.665048 2.498974 3.730596 16 H 2.134045 2.448821 3.282585 3.648625 4.170665 6 7 8 9 10 6 C 0.000000 7 H 1.076892 0.000000 8 C 1.507806 2.197511 0.000000 9 H 2.142494 3.061323 1.084241 0.000000 10 H 2.134045 2.448821 1.085487 1.752213 0.000000 11 C 1.315806 2.072406 2.503930 2.665048 3.282585 12 H 2.091375 3.041196 2.761629 2.498974 3.648625 13 H 2.091760 2.416176 3.485030 3.730596 4.170665 14 C 2.526107 2.970197 1.559189 2.172191 2.168685 15 H 2.676621 2.725443 2.172191 3.054716 2.564596 16 H 3.441584 3.849934 2.168685 2.564596 2.397569 11 12 13 14 15 11 C 0.000000 12 H 1.074031 0.000000 13 H 1.073557 1.824645 0.000000 14 C 3.432170 3.641302 4.326954 0.000000 15 H 3.698933 4.161041 4.408271 1.084241 0.000000 16 H 4.396805 4.512252 5.340617 1.085487 1.752213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0096561 2.6928355 1.9817040 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9635438229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690306828 A.U. after 10 cycles Convg = 0.2029D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-15 1.57D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244645 -0.000238551 0.000104791 2 1 -0.000052196 -0.000040682 0.000048074 3 6 0.001182671 0.000479443 0.000142607 4 1 0.000184541 0.000067142 -0.000040860 5 1 0.000113184 0.000064045 0.000008796 6 6 -0.000244547 -0.000238651 -0.000104793 7 1 0.000052212 -0.000040660 -0.000048074 8 6 0.000047237 -0.000261588 -0.000130382 9 1 0.000014402 -0.000039209 0.000009637 10 1 0.000016328 -0.000030238 -0.000035211 11 6 -0.001182869 0.000478953 -0.000142604 12 1 -0.000184569 0.000067065 0.000040861 13 1 -0.000113210 0.000063998 -0.000008796 14 6 -0.000047129 -0.000261609 0.000130380 15 1 -0.000014386 -0.000039215 -0.000009637 16 1 -0.000016315 -0.000030245 0.000035211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182869 RMS 0.000283761 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 9.42808 # 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 1.539104 -0.000026 -0.275312 2 1 0 1.893072 0.149531 -1.281392 3 6 0 1.797309 -1.131376 0.344883 4 1 0 1.450360 -1.321374 1.343533 5 1 0 2.361104 -1.917169 -0.121085 6 6 0 -1.539103 -0.000666 0.275312 7 1 0 -1.893133 0.148737 1.281393 8 6 0 -0.720906 1.129199 -0.296782 9 1 0 -0.662616 1.045228 -1.376220 10 1 0 -1.195930 2.077291 -0.064569 11 6 0 -1.796839 -1.132119 -0.344891 12 1 0 -1.449812 -1.321966 -1.343542 13 1 0 -2.360309 -1.918149 0.121071 14 6 0 0.720438 1.129495 0.296790 15 1 0 0.662183 1.045493 1.376227 16 1 0 1.195068 2.077787 0.064584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076966 0.000000 3 C 1.315775 2.072356 0.000000 4 H 2.091529 3.041346 1.074139 0.000000 5 H 2.091628 2.415909 1.073527 1.824701 0.000000 6 C 3.127067 3.771699 3.523491 3.438351 4.363683 7 H 3.771699 4.572003 4.016852 3.652949 4.932894 8 C 2.526510 2.960082 3.444319 3.662012 4.337051 9 H 2.674346 2.709761 3.708238 4.178819 4.415206 10 H 3.440940 3.839121 4.407117 4.531724 5.348963 11 C 3.523491 4.016852 3.659739 3.664818 4.237321 12 H 3.438351 3.652949 3.664818 3.953653 4.046202 13 H 4.363684 4.932894 4.237321 4.046202 4.727619 14 C 1.507758 2.196829 2.504697 2.763190 3.485480 15 H 2.142354 3.062805 2.662882 2.494865 3.729027 16 H 2.133353 2.452963 3.277192 3.640766 4.165787 6 7 8 9 10 6 C 0.000000 7 H 1.076966 0.000000 8 C 1.507758 2.196829 0.000000 9 H 2.142354 3.062805 1.084267 0.000000 10 H 2.133353 2.452963 1.085565 1.752143 0.000000 11 C 1.315775 2.072356 2.504697 2.662882 3.277192 12 H 2.091529 3.041346 2.763190 2.494865 3.640766 13 H 2.091628 2.415909 3.485480 3.729027 4.165787 14 C 2.526510 2.960082 1.558781 2.172303 2.168263 15 H 2.674346 2.709761 2.172303 3.054678 2.567700 16 H 3.440940 3.839121 2.168263 2.567700 2.394484 11 12 13 14 15 11 C 0.000000 12 H 1.074139 0.000000 13 H 1.073527 1.824701 0.000000 14 C 3.444319 3.662012 4.337051 0.000000 15 H 3.708238 4.178819 4.415206 1.084267 0.000000 16 H 4.407117 4.531725 5.348963 1.085565 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0464567 2.6476780 1.9649739 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6431940399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690488006 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.54D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186527 -0.000299839 0.000090165 2 1 -0.000058742 -0.000059771 0.000068994 3 6 0.000945097 0.000480077 0.000158050 4 1 0.000165581 0.000082143 -0.000063896 5 1 0.000091832 0.000047920 0.000011025 6 6 -0.000186402 -0.000299915 -0.000090167 7 1 0.000058767 -0.000059746 -0.000068994 8 6 0.000022231 -0.000205217 -0.000060716 9 1 0.000005802 -0.000024511 0.000005150 10 1 0.000008619 -0.000020519 -0.000015938 11 6 -0.000945296 0.000479686 -0.000158047 12 1 -0.000165615 0.000082073 0.000063896 13 1 -0.000091852 0.000047882 -0.000011025 14 6 -0.000022146 -0.000205227 0.000060714 15 1 -0.000005792 -0.000024513 -0.000005150 16 1 -0.000008610 -0.000020522 0.000015938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945296 RMS 0.000240665 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 9.74218 # 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 1.541586 -0.002466 -0.275641 2 1 0 1.878812 0.141533 -1.288348 3 6 0 1.823749 -1.124065 0.351738 4 1 0 1.494638 -1.308454 1.357576 5 1 0 2.390533 -1.907183 -0.115040 6 6 0 -1.541584 -0.003107 0.275641 7 1 0 -1.878871 0.140745 1.288349 8 6 0 -0.720399 1.124029 -0.297438 9 1 0 -0.661677 1.038159 -1.376740 10 1 0 -1.194698 2.073095 -0.067318 11 6 0 -1.823282 -1.124819 -0.351746 12 1 0 -1.494096 -1.309064 -1.357585 13 1 0 -2.389742 -1.908175 0.115027 14 6 0 0.719933 1.124325 0.297446 15 1 0 0.661246 1.038424 1.376747 16 1 0 1.193839 2.073590 0.067332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091700 3.041540 1.074255 0.000000 5 H 2.091519 2.415729 1.073499 1.824747 0.000000 6 C 3.132068 3.763788 3.547930 3.477523 4.386307 7 H 3.763788 4.556265 4.023230 3.672266 4.938757 8 C 2.527062 2.950102 3.456595 3.682721 4.347346 9 H 2.673889 2.695522 3.720241 4.199140 4.425258 10 H 3.440727 3.829924 4.416839 4.549476 5.357124 11 C 3.547930 4.023230 3.714260 3.736857 4.292361 12 H 3.477523 3.672266 3.736857 4.037900 4.122136 13 H 4.386307 4.938757 4.292361 4.122136 4.785808 14 C 1.507713 2.196275 2.505318 2.764500 3.485842 15 H 2.142157 3.064248 2.660530 2.490531 3.727260 16 H 2.132737 2.457621 3.271494 3.632276 4.160756 6 7 8 9 10 6 C 0.000000 7 H 1.077048 0.000000 8 C 1.507713 2.196275 0.000000 9 H 2.142157 3.064248 1.084304 0.000000 10 H 2.132737 2.457621 1.085653 1.752082 0.000000 11 C 1.315753 2.072354 2.505318 2.660530 3.271494 12 H 2.091700 3.041540 2.764500 2.490531 3.632276 13 H 2.091519 2.415729 3.485842 3.727260 4.160756 14 C 2.527062 2.950102 1.558347 2.172365 2.167725 15 H 2.673889 2.695522 2.172365 3.054802 2.569124 16 H 3.440727 3.829924 2.167725 2.569124 2.392329 11 12 13 14 15 11 C 0.000000 12 H 1.074255 0.000000 13 H 1.073499 1.824747 0.000000 14 C 3.456595 3.682721 4.347346 0.000000 15 H 3.720241 4.199140 4.425258 1.084304 0.000000 16 H 4.416839 4.549476 5.357124 1.085653 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835110 2.6049221 1.9491864 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3421025870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690639953 A.U. after 10 cycles Convg = 0.2176D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-15 1.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145219 -0.000354290 0.000080397 2 1 -0.000066809 -0.000077813 0.000100152 3 6 0.000747991 0.000484573 0.000166183 4 1 0.000152817 0.000097309 -0.000097686 5 1 0.000075064 0.000033596 0.000013048 6 6 -0.000145072 -0.000354349 -0.000080400 7 1 0.000066841 -0.000077784 -0.000100152 8 6 0.000004409 -0.000156814 -0.000009470 9 1 -0.000000510 -0.000013047 0.000003078 10 1 0.000003197 -0.000013296 -0.000001778 11 6 -0.000748191 0.000484264 -0.000166180 12 1 -0.000152858 0.000097245 0.000097686 13 1 -0.000075078 0.000033565 -0.000013048 14 6 -0.000004344 -0.000156816 0.000009469 15 1 0.000000515 -0.000013046 -0.000003078 16 1 -0.000003192 -0.000013297 0.000001778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748191 RMS 0.000211139 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05621 # 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 1.542804 -0.006077 -0.276340 2 1 0 1.861521 0.129499 -1.296267 3 6 0 1.849301 -1.116241 0.359865 4 1 0 1.539745 -1.292094 1.373536 5 1 0 2.417666 -1.898166 -0.106932 6 6 0 -1.542802 -0.006719 0.276340 7 1 0 -1.861575 0.128717 1.296268 8 6 0 -0.720397 1.119434 -0.296824 9 1 0 -0.663009 1.033797 -1.376267 10 1 0 -1.194193 2.068734 -0.066160 11 6 0 -1.848838 -1.117006 -0.359873 12 1 0 -1.539209 -1.292723 -1.373545 13 1 0 -2.416879 -1.899169 0.106919 14 6 0 0.719933 1.119731 0.296832 15 1 0 0.662580 1.034062 1.376274 16 1 0 1.193335 2.069229 0.066175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077131 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091875 3.041761 1.074372 0.000000 5 H 2.091431 2.415624 1.073474 1.824789 0.000000 6 C 3.134712 3.752474 3.569927 3.515412 4.405653 7 H 3.752474 4.536814 4.024596 3.686957 4.938535 8 C 2.527702 2.940266 3.468838 3.703217 4.357684 9 H 2.675217 2.682798 3.734771 4.221766 4.438262 10 H 3.440955 3.822458 4.425881 4.565338 5.365024 11 C 3.569927 4.024596 3.767526 3.810231 4.344795 12 H 3.515412 3.686958 3.810231 4.126308 4.198539 13 H 4.405653 4.938535 4.344795 4.198539 4.839272 14 C 1.507676 2.195848 2.505797 2.765553 3.486119 15 H 2.141919 3.065644 2.658044 2.486047 3.725344 16 H 2.132214 2.462778 3.265542 3.623214 4.155619 6 7 8 9 10 6 C 0.000000 7 H 1.077131 0.000000 8 C 1.507676 2.195848 0.000000 9 H 2.141919 3.065644 1.084354 0.000000 10 H 2.132214 2.462778 1.085752 1.752036 0.000000 11 C 1.315737 2.072388 2.505797 2.658044 3.265542 12 H 2.091875 3.041761 2.765553 2.486047 3.623214 13 H 2.091431 2.415624 3.486119 3.725344 4.155619 14 C 2.527702 2.940266 1.557877 2.172366 2.167083 15 H 2.675217 2.682798 2.172366 3.055105 2.568807 16 H 3.440955 3.822458 2.167083 2.568807 2.391193 11 12 13 14 15 11 C 0.000000 12 H 1.074372 0.000000 13 H 1.073474 1.824789 0.000000 14 C 3.468838 3.703217 4.357684 0.000000 15 H 3.734771 4.221766 4.438262 1.084354 0.000000 16 H 4.425881 4.565338 5.365024 1.085752 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1203444 2.5650745 1.9345428 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0648211077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690770276 A.U. after 10 cycles Convg = 0.2471D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.41D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119867 -0.000396875 0.000074299 2 1 -0.000075033 -0.000093081 0.000138817 3 6 0.000591235 0.000488505 0.000168368 4 1 0.000144626 0.000110821 -0.000139069 5 1 0.000061761 0.000022408 0.000015863 6 6 -0.000119703 -0.000396924 -0.000074302 7 1 0.000075071 -0.000093049 -0.000138818 8 6 -0.000007635 -0.000116634 0.000025096 9 1 -0.000005198 -0.000004825 0.000005053 10 1 0.000000963 -0.000010147 0.000007344 11 6 -0.000591437 0.000488261 -0.000168364 12 1 -0.000144672 0.000110760 0.000139070 13 1 -0.000061771 0.000022382 -0.000015863 14 6 0.000007683 -0.000116631 -0.000025096 15 1 0.000005200 -0.000004823 -0.000005053 16 1 -0.000000958 -0.000010148 -0.000007344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591437 RMS 0.000193556 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 10.37019 # 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 1.542817 -0.010754 -0.277277 2 1 0 1.841552 0.113788 -1.304713 3 6 0 1.873779 -1.108008 0.368960 4 1 0 1.585187 -1.272664 1.390781 5 1 0 2.442420 -1.890128 -0.097127 6 6 0 -1.542812 -0.011395 0.277276 7 1 0 -1.841599 0.113015 1.304714 8 6 0 -0.720829 1.115425 -0.295106 9 1 0 -0.666304 1.031980 -1.374929 10 1 0 -1.194367 2.064260 -0.061508 11 6 0 -1.873320 -1.108782 -0.368968 12 1 0 -1.584659 -1.273312 -1.390790 13 1 0 -2.441636 -1.891142 0.097114 14 6 0 0.720367 1.115721 0.295114 15 1 0 0.665876 1.032246 1.374936 16 1 0 1.193511 2.064755 0.061522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.315722 2.072440 0.000000 4 H 2.092040 3.041983 1.074484 0.000000 5 H 2.091360 2.415571 1.073453 1.824824 0.000000 6 C 3.135066 3.737952 3.589438 3.551771 4.421752 7 H 3.737952 4.513836 4.021265 3.697348 4.932602 8 C 2.528377 2.930594 3.480895 3.723291 4.367916 9 H 2.678125 2.671582 3.751363 4.246146 4.453724 10 H 3.441572 3.816636 4.434198 4.579316 5.372586 11 C 3.589438 4.021265 3.819069 3.883921 4.394315 12 H 3.551771 3.697348 3.883921 4.217234 4.274505 13 H 4.421752 4.932602 4.394315 4.274505 4.887917 14 C 1.507648 2.195535 2.506150 2.766367 3.486324 15 H 2.141654 3.066969 2.655505 2.481531 3.723352 16 H 2.131791 2.468365 3.259403 3.613683 4.150427 6 7 8 9 10 6 C 0.000000 7 H 1.077209 0.000000 8 C 1.507648 2.195535 0.000000 9 H 2.141654 3.066969 1.084414 0.000000 10 H 2.131791 2.468365 1.085861 1.752007 0.000000 11 C 1.315722 2.072440 2.506150 2.655505 3.259403 12 H 2.092040 3.041983 2.766367 2.481531 3.613683 13 H 2.091360 2.415571 3.486324 3.723352 4.150427 14 C 2.528377 2.930594 1.557371 2.172306 2.166359 15 H 2.678125 2.671582 2.172306 3.055563 2.566891 16 H 3.441572 3.816636 2.166359 2.566891 2.391046 11 12 13 14 15 11 C 0.000000 12 H 1.074484 0.000000 13 H 1.073453 1.824824 0.000000 14 C 3.480895 3.723291 4.367916 0.000000 15 H 3.751363 4.246146 4.453724 1.084414 0.000000 16 H 4.434198 4.579316 5.372586 1.085861 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1567997 2.5282827 1.9210765 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8130750755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690885105 A.U. after 10 cycles Convg = 0.2634D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.35D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106797 -0.000424698 0.000070893 2 1 -0.000081525 -0.000103930 0.000178995 3 6 0.000471764 0.000488351 0.000165983 4 1 0.000138524 0.000120704 -0.000181602 5 1 0.000051011 0.000014949 0.000019599 6 6 -0.000106621 -0.000424741 -0.000070896 7 1 0.000081568 -0.000103895 -0.000178996 8 6 -0.000015503 -0.000084725 0.000046104 9 1 -0.000008720 0.000000527 0.000010669 10 1 0.000001627 -0.000011041 0.000012210 11 6 -0.000471967 0.000488157 -0.000165979 12 1 -0.000138574 0.000120645 0.000181602 13 1 -0.000051017 0.000014928 -0.000019599 14 6 0.000015539 -0.000084718 -0.000046105 15 1 0.000008720 0.000000530 -0.000010669 16 1 -0.000001623 -0.000011042 -0.000012211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488351 RMS 0.000184260 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.68436 # 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 1.541813 -0.016315 -0.278291 2 1 0 1.819454 0.095020 -1.313201 3 6 0 1.897219 -1.099449 0.378671 4 1 0 1.630638 -1.250699 1.408615 5 1 0 2.465062 -1.882921 -0.086078 6 6 0 -1.541806 -0.016957 0.278291 7 1 0 -1.819493 0.094256 1.313202 8 6 0 -0.721590 1.111917 -0.292531 9 1 0 -0.671112 1.032288 -1.372904 10 1 0 -1.195088 2.059688 -0.054057 11 6 0 -1.896763 -1.100233 -0.378679 12 1 0 -1.630120 -1.251365 -1.408624 13 1 0 -2.464280 -1.883943 0.086065 14 6 0 0.721129 1.112214 0.292539 15 1 0 0.670684 1.032557 1.372912 16 1 0 1.194233 2.060183 0.054071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072496 0.000000 4 H 2.092187 3.042186 1.074582 0.000000 5 H 2.091304 2.415552 1.073436 1.824849 0.000000 6 C 3.133446 3.720679 3.606766 3.586663 4.435039 7 H 3.720679 4.487754 4.014005 3.704243 4.921852 8 C 2.529051 2.921088 3.492680 3.742837 4.377947 9 H 2.682309 2.661758 3.769436 4.271643 4.471012 10 H 3.442484 3.812195 4.441820 4.591601 5.379766 11 C 3.606766 4.014005 3.868835 3.957224 4.441141 12 H 3.586663 3.704243 3.957224 4.309220 4.349540 13 H 4.435039 4.921852 4.441141 4.349540 4.932347 14 C 1.507629 2.195314 2.506404 2.766982 3.486471 15 H 2.141371 3.068200 2.652989 2.477104 3.721351 16 H 2.131460 2.474308 3.253126 3.603773 4.145204 6 7 8 9 10 6 C 0.000000 7 H 1.077274 0.000000 8 C 1.507629 2.195314 0.000000 9 H 2.141371 3.068200 1.084479 0.000000 10 H 2.131460 2.474308 1.085975 1.751988 0.000000 11 C 1.315710 2.072496 2.506404 2.652989 3.253126 12 H 2.092187 3.042186 2.766982 2.477104 3.603773 13 H 2.091304 2.415552 3.486471 3.721351 4.145204 14 C 2.529051 2.921088 1.556838 2.172193 2.165577 15 H 2.682309 2.661758 2.172193 3.056128 2.563658 16 H 3.442484 3.812195 2.165577 2.563658 2.391766 11 12 13 14 15 11 C 0.000000 12 H 1.074582 0.000000 13 H 1.073436 1.824849 0.000000 14 C 3.492680 3.742837 4.377947 0.000000 15 H 3.769436 4.271643 4.471012 1.084479 0.000000 16 H 4.441820 4.591601 5.379766 1.085975 1.751988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1931242 2.4942804 1.9086420 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5851953069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690988865 A.U. after 10 cycles Convg = 0.2626D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-15 1.34D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101888 -0.000439361 0.000069890 2 1 -0.000084954 -0.000109934 0.000215426 3 6 0.000383043 0.000483957 0.000159868 4 1 0.000132428 0.000126163 -0.000219842 5 1 0.000042384 0.000010726 0.000023600 6 6 -0.000101705 -0.000439402 -0.000069893 7 1 0.000085000 -0.000109897 -0.000215427 8 6 -0.000020459 -0.000060674 0.000057338 9 1 -0.000011259 0.000003675 0.000017937 10 1 0.000003969 -0.000014441 0.000014081 11 6 -0.000383243 0.000483799 -0.000159864 12 1 -0.000132480 0.000126106 0.000219843 13 1 -0.000042389 0.000010709 -0.000023600 14 6 0.000020484 -0.000060665 -0.000057339 15 1 0.000011258 0.000003680 -0.000017937 16 1 -0.000003963 -0.000014442 -0.000014081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483957 RMS 0.000179471 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 10.99858 # 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 1.540027 -0.022566 -0.279237 2 1 0 1.795809 0.073865 -1.321304 3 6 0 1.919773 -1.090622 0.388684 4 1 0 1.675913 -1.226741 1.426425 5 1 0 2.486016 -1.876326 -0.074208 6 6 0 -1.540018 -0.023207 0.279237 7 1 0 -1.795839 0.073111 1.321304 8 6 0 -0.722572 1.108786 -0.289355 9 1 0 -0.676970 1.034218 -1.370371 10 1 0 -1.196195 2.055011 -0.044555 11 6 0 -1.919320 -1.091415 -0.388692 12 1 0 -1.675405 -1.227426 -1.426434 13 1 0 -2.485238 -1.877358 0.074195 14 6 0 0.722112 1.109084 0.289363 15 1 0 0.676542 1.034489 1.370379 16 1 0 1.195343 2.055507 0.044570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077323 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.092316 3.042362 1.074664 0.000000 5 H 2.091258 2.415550 1.073421 1.824863 0.000000 6 C 3.130267 3.701201 3.622361 3.620324 4.446113 7 H 3.701201 4.459071 4.003727 3.708603 4.907346 8 C 2.529707 2.911739 3.504157 3.761824 4.387735 9 H 2.687460 2.653172 3.788442 4.297682 4.489520 10 H 3.443590 3.808821 4.448815 4.602465 5.386555 11 C 3.622361 4.003727 3.917008 4.029723 4.485752 12 H 3.620324 3.708603 4.029723 4.401152 4.423461 13 H 4.446113 4.907346 4.485752 4.423461 4.973468 14 C 1.507621 2.195165 2.506583 2.767440 3.486576 15 H 2.141075 3.069317 2.650555 2.472862 3.719391 16 H 2.131207 2.480539 3.246742 3.593553 4.139958 6 7 8 9 10 6 C 0.000000 7 H 1.077323 0.000000 8 C 1.507621 2.195165 0.000000 9 H 2.141075 3.069317 1.084544 0.000000 10 H 2.131207 2.480539 1.086088 1.751971 0.000000 11 C 1.315700 2.072548 2.506583 2.650555 3.246742 12 H 2.092316 3.042362 2.767440 2.472862 3.593553 13 H 2.091258 2.415550 3.486576 3.719391 4.139958 14 C 2.529707 2.911739 1.556286 2.172039 2.164759 15 H 2.687460 2.653172 2.172039 3.056747 2.559423 16 H 3.443590 3.808821 2.164759 2.559423 2.393198 11 12 13 14 15 11 C 0.000000 12 H 1.074664 0.000000 13 H 1.073421 1.824863 0.000000 14 C 3.504157 3.761824 4.387735 0.000000 15 H 3.788442 4.297682 4.489520 1.084544 0.000000 16 H 4.448815 4.602465 5.386555 1.086088 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2297780 2.4626137 1.8970156 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3777922448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691084316 A.U. after 10 cycles Convg = 0.2510D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-15 1.34D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101693 -0.000443991 0.000070882 2 1 -0.000084938 -0.000111576 0.000245151 3 6 0.000317380 0.000476258 0.000150833 4 1 0.000125182 0.000127400 -0.000250829 5 1 0.000035660 0.000008704 0.000027135 6 6 -0.000101509 -0.000444033 -0.000070885 7 1 0.000084984 -0.000111539 -0.000245152 8 6 -0.000023345 -0.000043421 0.000062210 9 1 -0.000012896 0.000005309 0.000024887 10 1 0.000006742 -0.000018587 0.000014158 11 6 -0.000317578 0.000476127 -0.000150830 12 1 -0.000125235 0.000127347 0.000250829 13 1 -0.000035663 0.000008689 -0.000027135 14 6 0.000023364 -0.000043411 -0.000062211 15 1 0.000012894 0.000005314 -0.000024887 16 1 -0.000006735 -0.000018589 -0.000014158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476258 RMS 0.000176442 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 11.31278 # 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 1.537678 -0.029344 -0.280001 2 1 0 1.771093 0.050882 -1.328706 3 6 0 1.941645 -1.081552 0.398767 4 1 0 1.720967 -1.201220 1.443768 5 1 0 2.505733 -1.870126 -0.061839 6 6 0 -1.537666 -0.029984 0.280001 7 1 0 -1.771114 0.050138 1.328706 8 6 0 -0.723689 1.105908 -0.285789 9 1 0 -0.683503 1.037315 -1.367478 10 1 0 -1.197552 2.050207 -0.033635 11 6 0 -1.941196 -1.082354 -0.398774 12 1 0 -1.720469 -1.201923 -1.443777 13 1 0 -2.504958 -1.871165 0.061825 14 6 0 0.723230 1.106206 0.285797 15 1 0 0.683073 1.037588 1.367486 16 1 0 1.196701 2.050703 0.033650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072596 0.000000 4 H 2.092431 3.042513 1.074731 0.000000 5 H 2.091220 2.415558 1.073407 1.824868 0.000000 6 C 3.125915 3.679995 3.636689 3.653059 4.455565 7 H 3.679995 4.428213 3.991252 3.711303 4.890036 8 C 2.530338 2.902532 3.515338 3.780285 4.397283 9 H 2.693328 2.645675 3.807968 4.323843 4.508784 10 H 3.444809 3.806226 4.455271 4.612185 5.392970 11 C 3.636689 3.991252 3.963903 4.101284 4.528719 12 H 3.653059 3.711303 4.101284 4.492371 4.496336 13 H 4.455565 4.890036 4.528719 4.496336 5.012217 14 C 1.507623 2.195073 2.506708 2.767778 3.486649 15 H 2.140773 3.070314 2.648240 2.468867 3.717507 16 H 2.131018 2.487011 3.240258 3.583056 4.134680 6 7 8 9 10 6 C 0.000000 7 H 1.077358 0.000000 8 C 1.507623 2.195073 0.000000 9 H 2.140773 3.070314 1.084606 0.000000 10 H 2.131018 2.487011 1.086199 1.751951 0.000000 11 C 1.315696 2.072596 2.506708 2.648240 3.240258 12 H 2.092431 3.042513 2.767778 2.468867 3.583056 13 H 2.091220 2.415558 3.486649 3.717507 4.134680 14 C 2.530338 2.902532 1.555726 2.171857 2.163926 15 H 2.693328 2.645675 2.171857 3.057377 2.554464 16 H 3.444809 3.806226 2.163926 2.554464 2.395198 11 12 13 14 15 11 C 0.000000 12 H 1.074731 0.000000 13 H 1.073407 1.824868 0.000000 14 C 3.515338 3.780285 4.397283 0.000000 15 H 3.807968 4.323843 4.508784 1.084606 0.000000 16 H 4.455271 4.612185 5.392970 1.086199 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2672912 2.4327874 1.8859622 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1868894501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691173109 A.U. after 10 cycles Convg = 0.2405D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-15 1.36D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104390 -0.000442440 0.000073573 2 1 -0.000081939 -0.000109944 0.000268363 3 6 0.000267059 0.000466962 0.000139384 4 1 0.000116562 0.000125386 -0.000274920 5 1 0.000030526 0.000007930 0.000029827 6 6 -0.000104207 -0.000442482 -0.000073576 7 1 0.000081985 -0.000109908 -0.000268364 8 6 -0.000024753 -0.000031390 0.000063170 9 1 -0.000013756 0.000005975 0.000030535 10 1 0.000009236 -0.000022396 0.000013272 11 6 -0.000267253 0.000466852 -0.000139381 12 1 -0.000116614 0.000125336 0.000274920 13 1 -0.000030530 0.000007918 -0.000029827 14 6 0.000024766 -0.000031380 -0.000063170 15 1 0.000013754 0.000005981 -0.000030535 16 1 -0.000009227 -0.000022399 -0.000013273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466962 RMS 0.000173921 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 11.62696 # 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 1.534939 -0.036530 -0.280504 2 1 0 1.745663 0.026483 -1.335195 3 6 0 1.963024 -1.072249 0.408765 4 1 0 1.765812 -1.174441 1.460350 5 1 0 2.524593 -1.864140 -0.049188 6 6 0 -1.534923 -0.037168 0.280503 7 1 0 -1.745674 0.025749 1.335195 8 6 0 -0.724877 1.103180 -0.281989 9 1 0 -0.690434 1.041228 -1.364334 10 1 0 -1.199053 2.045252 -0.021768 11 6 0 -1.962579 -1.073060 -0.408773 12 1 0 -1.765325 -1.175163 -1.460359 13 1 0 -2.523820 -1.865187 0.049175 14 6 0 0.724419 1.103478 0.281996 15 1 0 0.690002 1.041505 1.364342 16 1 0 1.198205 2.045749 0.021783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315698 2.072644 0.000000 4 H 2.092538 3.042646 1.074787 0.000000 5 H 2.091191 2.415574 1.073393 1.824867 0.000000 6 C 3.120702 3.657428 3.650134 3.685143 4.463877 7 H 3.657428 4.395500 3.977224 3.713038 4.870665 8 C 2.530950 2.893456 3.526250 3.798267 4.406613 9 H 2.699729 2.639153 3.827729 4.349848 4.528485 10 H 3.446081 3.804192 4.461267 4.620988 5.399041 11 C 3.650134 3.977224 4.009829 4.171906 4.570539 12 H 3.685143 3.713038 4.171906 4.582517 4.568313 13 H 4.463877 4.870665 4.570539 4.568313 5.049371 14 C 1.507636 2.195032 2.506791 2.768020 3.486698 15 H 2.140466 3.071187 2.646066 2.465157 3.715718 16 H 2.130881 2.493699 3.233669 3.572293 4.129355 6 7 8 9 10 6 C 0.000000 7 H 1.077380 0.000000 8 C 1.507636 2.195032 0.000000 9 H 2.140466 3.071187 1.084664 0.000000 10 H 2.130881 2.493699 1.086305 1.751925 0.000000 11 C 1.315698 2.072644 2.506791 2.646066 3.233669 12 H 2.092538 3.042646 2.768020 2.465157 3.572293 13 H 2.091191 2.415574 3.486698 3.715718 4.129355 14 C 2.530950 2.893456 1.555165 2.171656 2.163090 15 H 2.699729 2.639153 2.171656 3.057986 2.548988 16 H 3.446081 3.804192 2.163090 2.548988 2.397654 11 12 13 14 15 11 C 0.000000 12 H 1.074787 0.000000 13 H 1.073393 1.824867 0.000000 14 C 3.526250 3.798267 4.406613 0.000000 15 H 3.827729 4.349848 4.528485 1.084664 0.000000 16 H 4.461267 4.620988 5.399041 1.086305 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3061471 2.4043810 1.8752846 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0089766479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691256099 A.U. after 10 cycles Convg = 0.2369D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-15 1.41D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109058 -0.000437138 0.000077504 2 1 -0.000076624 -0.000105971 0.000286341 3 6 0.000225777 0.000456810 0.000125875 4 1 0.000106669 0.000121012 -0.000293561 5 1 0.000026570 0.000007779 0.000031623 6 6 -0.000108877 -0.000437183 -0.000077507 7 1 0.000076668 -0.000105937 -0.000286342 8 6 -0.000025095 -0.000022977 0.000061672 9 1 -0.000013995 0.000006031 0.000034720 10 1 0.000011227 -0.000025472 0.000011864 11 6 -0.000225966 0.000456717 -0.000125872 12 1 -0.000106719 0.000120966 0.000293562 13 1 -0.000026573 0.000007768 -0.000031623 14 6 0.000025105 -0.000022966 -0.000061673 15 1 0.000013992 0.000006037 -0.000034720 16 1 -0.000011217 -0.000025476 -0.000011865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456810 RMS 0.000171374 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 11.94111 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531937 -0.044039 -0.280692 2 1 0 1.719778 0.000960 -1.340628 3 6 0 1.984054 -1.062715 0.418579 4 1 0 1.810466 -1.146616 1.475979 5 1 0 2.542881 -1.858233 -0.036400 6 6 0 -1.531918 -0.044677 0.280691 7 1 0 -1.719778 0.000237 1.340628 8 6 0 -0.726094 1.100524 -0.278061 9 1 0 -0.697574 1.045707 -1.361017 10 1 0 -1.200629 2.040128 -0.009286 11 6 0 -1.983613 -1.063534 -0.418587 12 1 0 -1.809991 -1.147356 -1.475987 13 1 0 -2.542110 -1.859288 0.036387 14 6 0 0.725638 1.100823 0.278069 15 1 0 0.697141 1.045986 1.361025 16 1 0 1.199783 2.040625 0.009300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072693 0.000000 4 H 2.092641 3.042767 1.074833 0.000000 5 H 2.091169 2.415597 1.073380 1.824862 0.000000 6 C 3.114861 3.633770 3.662987 3.716789 4.471412 7 H 3.633770 4.361156 3.962122 3.714326 4.849782 8 C 2.531548 2.884507 3.536921 3.815814 4.415750 9 H 2.706542 2.633534 3.847536 4.375511 4.548410 10 H 3.447365 3.802559 4.466867 4.629043 5.404796 11 C 3.662987 3.962122 4.055025 4.241618 4.611590 12 H 3.716789 3.714326 4.241618 4.671382 4.639531 13 H 4.471412 4.849782 4.611590 4.639531 5.085513 14 C 1.507661 2.195038 2.506840 2.768180 3.486729 15 H 2.140157 3.071937 2.644044 2.461750 3.714033 16 H 2.130786 2.500587 3.226966 3.561262 4.123967 6 7 8 9 10 6 C 0.000000 7 H 1.077393 0.000000 8 C 1.507661 2.195038 0.000000 9 H 2.140157 3.071937 1.084718 0.000000 10 H 2.130786 2.500587 1.086406 1.751889 0.000000 11 C 1.315709 2.072693 2.506840 2.644044 3.226966 12 H 2.092641 3.042767 2.768180 2.461750 3.561262 13 H 2.091169 2.415597 3.486729 3.714033 4.123967 14 C 2.531548 2.884507 1.554608 2.171445 2.162260 15 H 2.706542 2.633534 2.171445 3.058552 2.543147 16 H 3.447365 3.802559 2.162260 2.543147 2.400483 11 12 13 14 15 11 C 0.000000 12 H 1.074833 0.000000 13 H 1.073380 1.824862 0.000000 14 C 3.536921 3.815814 4.415750 0.000000 15 H 3.847536 4.375511 4.548410 1.084718 0.000000 16 H 4.466867 4.629043 5.404796 1.086406 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3467407 2.3770799 1.8648350 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8413279244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691333551 A.U. after 10 cycles Convg = 0.2416D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.45D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115269 -0.000429132 0.000082139 2 1 -0.000069534 -0.000100243 0.000300350 3 6 0.000188844 0.000445648 0.000110468 4 1 0.000095615 0.000114854 -0.000308156 5 1 0.000023375 0.000007895 0.000032603 6 6 -0.000115092 -0.000429179 -0.000082142 7 1 0.000069576 -0.000100212 -0.000300351 8 6 -0.000024642 -0.000016860 0.000058454 9 1 -0.000013747 0.000005678 0.000037630 10 1 0.000012731 -0.000027774 0.000010123 11 6 -0.000189029 0.000445570 -0.000110465 12 1 -0.000095662 0.000114812 0.000308157 13 1 -0.000023378 0.000007885 -0.000032603 14 6 0.000024649 -0.000016849 -0.000058454 15 1 0.000013745 0.000005684 -0.000037630 16 1 -0.000012719 -0.000027779 -0.000010123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445648 RMS 0.000168535 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 = 0.31462 NET REACTION COORDINATE UP TO THIS POINT = 12.25573 # 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 1.528765 -0.051824 -0.280529 2 1 0 1.693591 -0.025516 -1.344919 3 6 0 2.004875 -1.052934 0.428158 4 1 0 1.855013 -1.117849 1.490552 5 1 0 2.560840 -1.852299 -0.023545 6 6 0 -1.528743 -0.052460 0.280529 7 1 0 -1.693581 -0.026228 1.344919 8 6 0 -0.727315 1.097878 -0.274075 9 1 0 -0.704802 1.050573 -1.357576 10 1 0 -1.202231 2.034810 0.003598 11 6 0 -2.004439 -1.053762 -0.428166 12 1 0 -1.854549 -1.118608 -1.490560 13 1 0 -2.560071 -1.853361 0.023532 14 6 0 0.726860 1.098178 0.274083 15 1 0 0.704366 1.050856 1.357584 16 1 0 1.201387 2.035308 -0.003584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315728 2.072749 0.000000 4 H 2.092744 3.042884 1.074874 0.000000 5 H 2.091155 2.415633 1.073368 1.824856 0.000000 6 C 3.108559 3.609189 3.675487 3.748201 4.478456 7 H 3.609189 4.325293 3.946283 3.715557 4.827766 8 C 2.532144 2.875675 3.547392 3.832985 4.424734 9 H 2.713693 2.628767 3.867291 4.400743 4.568448 10 H 3.448638 3.801214 4.472130 4.636489 5.410273 11 C 3.675487 3.946283 4.099743 4.310563 4.652219 12 H 3.748201 3.715557 4.310563 4.758979 4.710212 13 H 4.478456 4.827766 4.652219 4.710212 5.121127 14 C 1.507697 2.195091 2.506860 2.768267 3.486744 15 H 2.139848 3.072566 2.642174 2.458648 3.712455 16 H 2.130727 2.507676 3.220129 3.549939 4.118495 6 7 8 9 10 6 C 0.000000 7 H 1.077397 0.000000 8 C 1.507697 2.195091 0.000000 9 H 2.139848 3.072566 1.084767 0.000000 10 H 2.130727 2.507676 1.086503 1.751843 0.000000 11 C 1.315728 2.072749 2.506860 2.642174 3.220129 12 H 2.092744 3.042884 2.768267 2.458648 3.549939 13 H 2.091155 2.415633 3.486744 3.712455 4.118495 14 C 2.532144 2.875675 1.554059 2.171228 2.161442 15 H 2.713693 2.628767 2.171228 3.059060 2.537037 16 H 3.448638 3.801214 2.161442 2.537037 2.403629 11 12 13 14 15 11 C 0.000000 12 H 1.074874 0.000000 13 H 1.073368 1.824856 0.000000 14 C 3.547392 3.832985 4.424734 0.000000 15 H 3.867291 4.400743 4.568448 1.084767 0.000000 16 H 4.472130 4.636489 5.410273 1.086503 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3894601 2.3506103 1.8544876 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6815324398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691405371 A.U. after 10 cycles Convg = 0.2492D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123462 -0.000419609 0.000087286 2 1 -0.000061072 -0.000093242 0.000312312 3 6 0.000152229 0.000433798 0.000092898 4 1 0.000083484 0.000107417 -0.000320813 5 1 0.000020581 0.000008081 0.000032891 6 6 -0.000123288 -0.000419660 -0.000087290 7 1 0.000061111 -0.000093215 -0.000312313 8 6 -0.000023557 -0.000011974 0.000053771 9 1 -0.000013113 0.000005018 0.000039607 10 1 0.000013876 -0.000029428 0.000008076 11 6 -0.000152409 0.000433736 -0.000092895 12 1 -0.000083528 0.000107381 0.000320814 13 1 -0.000020584 0.000008073 -0.000032891 14 6 0.000023562 -0.000011964 -0.000053771 15 1 0.000013111 0.000005024 -0.000039607 16 1 -0.000013864 -0.000029434 -0.000008076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433798 RMS 0.000165625 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.57003 # 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 1.525509 -0.059818 -0.279991 2 1 0 1.667332 -0.052714 -1.347984 3 6 0 2.025517 -1.042929 0.437428 4 1 0 1.899338 -1.088327 1.503937 5 1 0 2.578587 -1.846274 -0.010726 6 6 0 -1.525485 -0.060452 0.279990 7 1 0 -1.667310 -0.053415 1.347984 8 6 0 -0.728515 1.095205 -0.270099 9 1 0 -0.711999 1.055676 -1.354064 10 1 0 -1.203821 2.029299 0.016671 11 6 0 -2.025085 -1.043766 -0.437436 12 1 0 -1.898886 -1.089104 -1.503945 13 1 0 -2.577822 -1.847344 0.010713 14 6 0 0.728060 1.095505 0.270106 15 1 0 0.711561 1.055961 1.354071 16 1 0 1.202979 2.029799 -0.016656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 H 2.092840 3.042988 1.074906 0.000000 5 H 2.091149 2.415679 1.073356 1.824848 0.000000 6 C 3.101958 3.583914 3.687772 3.779415 4.485207 7 H 3.583914 4.288133 3.930042 3.717035 4.805007 8 C 2.532746 2.866991 3.557654 3.849756 4.433565 9 H 2.721103 2.624839 3.886847 4.425381 4.588445 10 H 3.449879 3.800077 4.477081 4.643399 5.415481 11 C 3.687772 3.930042 4.144004 4.378585 4.692536 12 H 3.779415 3.717035 4.378585 4.844983 4.780249 13 H 4.485207 4.805007 4.692536 4.780249 5.156454 14 C 1.507748 2.195189 2.506849 2.768276 3.486744 15 H 2.139540 3.073070 2.640465 2.455860 3.710988 16 H 2.130696 2.514938 3.213163 3.538337 4.112940 6 7 8 9 10 6 C 0.000000 7 H 1.077392 0.000000 8 C 1.507748 2.195189 0.000000 9 H 2.139540 3.073070 1.084811 0.000000 10 H 2.130696 2.514938 1.086593 1.751783 0.000000 11 C 1.315753 2.072805 2.506849 2.640465 3.213163 12 H 2.092840 3.042988 2.768276 2.455860 3.538337 13 H 2.091149 2.415679 3.486744 3.710988 4.112940 14 C 2.532746 2.866991 1.553522 2.171010 2.160641 15 H 2.721103 2.624839 2.171010 3.059496 2.530754 16 H 3.449879 3.800077 2.160641 2.530754 2.407031 11 12 13 14 15 11 C 0.000000 12 H 1.074906 0.000000 13 H 1.073356 1.824848 0.000000 14 C 3.557654 3.849756 4.433565 0.000000 15 H 3.886847 4.425381 4.588445 1.084811 0.000000 16 H 4.477081 4.643399 5.415481 1.086593 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4344825 2.3248664 1.8441867 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5285136834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691470800 A.U. after 10 cycles Convg = 0.2501D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-15 1.50D-08. Inverted reduced A of dimension 312 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 0.000132227 -0.000405874 0.000091789 2 1 -0.000051253 -0.000084654 0.000320066 3 6 0.000114883 0.000418162 0.000073533 4 1 0.000070094 0.000098286 -0.000329278 5 1 0.000017951 0.000008211 0.000032389 6 6 -0.000132059 -0.000405928 -0.000091792 7 1 0.000051289 -0.000084630 -0.000320067 8 6 -0.000021871 -0.000007890 0.000047720 9 1 -0.000012108 0.000004109 0.000040519 10 1 0.000014603 -0.000030295 0.000005791 11 6 -0.000115056 0.000418115 -0.000073530 12 1 -0.000070135 0.000098254 0.000329279 13 1 -0.000017954 0.000008203 -0.000032388 14 6 0.000021875 -0.000007881 -0.000047720 15 1 0.000012107 0.000004114 -0.000040519 16 1 -0.000014590 -0.000030301 -0.000005791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418162 RMS 0.000161576 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 12.88429 # 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 1.522242 -0.067985 -0.279058 2 1 0 1.641132 -0.080504 -1.349785 3 6 0 2.046070 -1.032694 0.446362 4 1 0 1.943474 -1.058133 1.516087 5 1 0 2.596289 -1.840085 0.002012 6 6 0 -1.522214 -0.068618 0.279058 7 1 0 -1.641099 -0.081194 1.349785 8 6 0 -0.729678 1.092460 -0.266178 9 1 0 -0.719084 1.060891 -1.350518 10 1 0 -1.205372 2.023585 0.029783 11 6 0 -2.045642 -1.033539 -0.446370 12 1 0 -1.943036 -1.058928 -1.516095 13 1 0 -2.595526 -1.841161 -0.002025 14 6 0 0.729225 1.092761 0.266186 15 1 0 0.718644 1.061179 1.350526 16 1 0 1.204533 2.024084 -0.029769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072869 0.000000 4 H 2.092935 3.043089 1.074934 0.000000 5 H 2.091152 2.415741 1.073344 1.824839 0.000000 6 C 3.095191 3.558093 3.700011 3.810561 4.491872 7 H 3.558093 4.249790 3.913660 3.719036 4.781803 8 C 2.533366 2.858459 3.567740 3.866169 4.442274 9 H 2.728723 2.621717 3.906143 4.449371 4.608329 10 H 3.451076 3.799077 4.481769 4.649873 5.420456 11 C 3.700011 3.913660 4.187968 4.445772 4.732767 12 H 3.810561 3.719036 4.445772 4.929410 4.849776 13 H 4.491872 4.781803 4.732767 4.849776 5.191817 14 C 1.507812 2.195333 2.506811 2.768212 3.486732 15 H 2.139235 3.073452 2.638916 2.453386 3.709633 16 H 2.130689 2.522371 3.206054 3.526439 4.107286 6 7 8 9 10 6 C 0.000000 7 H 1.077380 0.000000 8 C 1.507812 2.195333 0.000000 9 H 2.139235 3.073452 1.084851 0.000000 10 H 2.130689 2.522371 1.086679 1.751710 0.000000 11 C 1.315787 2.072869 2.506811 2.638916 3.206054 12 H 2.092935 3.043089 2.768212 2.453386 3.526439 13 H 2.091152 2.415741 3.486732 3.709633 4.107286 14 C 2.533366 2.858459 1.553000 2.170794 2.159857 15 H 2.728723 2.621717 2.170794 3.059852 2.524365 16 H 3.451076 3.799077 2.159857 2.524365 2.410640 11 12 13 14 15 11 C 0.000000 12 H 1.074934 0.000000 13 H 1.073344 1.824839 0.000000 14 C 3.567740 3.866169 4.442274 0.000000 15 H 3.906143 4.449371 4.608329 1.084851 0.000000 16 H 4.481769 4.649873 5.420456 1.086679 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4820962 2.2996709 1.8338508 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3804623837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691528982 A.U. after 10 cycles Convg = 0.2468D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-15 1.50D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142726 -0.000389686 0.000095848 2 1 -0.000040308 -0.000074901 0.000325797 3 6 0.000073813 0.000399977 0.000051798 4 1 0.000055505 0.000087925 -0.000335975 5 1 0.000015281 0.000008180 0.000031160 6 6 -0.000142565 -0.000389745 -0.000095851 7 1 0.000040339 -0.000074882 -0.000325797 8 6 -0.000019659 -0.000003942 0.000040286 9 1 -0.000010783 0.000002984 0.000040635 10 1 0.000015030 -0.000030488 0.000003231 11 6 -0.000073979 0.000399946 -0.000051796 12 1 -0.000055541 0.000087900 0.000335975 13 1 -0.000015284 0.000008173 -0.000031160 14 6 0.000019661 -0.000003934 -0.000040286 15 1 0.000010782 0.000002988 -0.000040635 16 1 -0.000015017 -0.000030494 -0.000003231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399977 RMS 0.000157167 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 13.19850 # 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 1.519046 -0.076279 -0.277716 2 1 0 1.615169 -0.108725 -1.350289 3 6 0 2.066609 -1.022226 0.454923 4 1 0 1.987406 -1.027380 1.526946 5 1 0 2.614106 -1.833653 0.014606 6 6 0 -1.519014 -0.076911 0.277716 7 1 0 -1.615124 -0.109404 1.350288 8 6 0 -0.730787 1.089599 -0.262368 9 1 0 -0.725961 1.066082 -1.346989 10 1 0 -1.206856 2.017659 0.042765 11 6 0 -2.066185 -1.023079 -0.454930 12 1 0 -1.986979 -1.028193 -1.526954 13 1 0 -2.613345 -1.834737 -0.014619 14 6 0 0.730336 1.089900 0.262375 15 1 0 0.725519 1.066374 1.346997 16 1 0 1.206019 2.018160 -0.042751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072937 0.000000 4 H 2.093026 3.043184 1.074958 0.000000 5 H 2.091165 2.415820 1.073334 1.824829 0.000000 6 C 3.088416 3.531928 3.712374 3.841738 4.498672 7 H 3.531928 4.210452 3.897446 3.721842 4.758515 8 C 2.534020 2.850099 3.577672 3.882244 4.450890 9 H 2.736492 2.619365 3.925094 4.472633 4.628007 10 H 3.452221 3.798149 4.486240 4.656003 5.425232 11 C 3.712374 3.897446 4.231764 4.512145 4.773114 12 H 3.841738 3.721842 4.512145 5.012189 4.918857 13 H 4.498672 4.758515 4.773114 4.918857 5.227532 14 C 1.507891 2.195522 2.506746 2.768075 3.486709 15 H 2.138932 3.073708 2.637530 2.451233 3.708393 16 H 2.130697 2.529959 3.198787 3.514232 4.101519 6 7 8 9 10 6 C 0.000000 7 H 1.077360 0.000000 8 C 1.507891 2.195522 0.000000 9 H 2.138932 3.073708 1.084887 0.000000 10 H 2.130697 2.529959 1.086758 1.751621 0.000000 11 C 1.315827 2.072937 2.506746 2.637530 3.198787 12 H 2.093026 3.043184 2.768075 2.451233 3.514232 13 H 2.091165 2.415820 3.486709 3.708393 4.101519 14 C 2.534020 2.850099 1.552493 2.170581 2.159092 15 H 2.736492 2.619365 2.170581 3.060123 2.517943 16 H 3.452221 3.798149 2.159092 2.517943 2.414390 11 12 13 14 15 11 C 0.000000 12 H 1.074958 0.000000 13 H 1.073334 1.824829 0.000000 14 C 3.577672 3.882244 4.450890 0.000000 15 H 3.925094 4.472633 4.628007 1.084887 0.000000 16 H 4.486240 4.656003 5.425232 1.086758 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5325857 2.2748672 1.8234055 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2357828710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691578746 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-15 1.48D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154564 -0.000370092 0.000099060 2 1 -0.000028299 -0.000063967 0.000328404 3 6 0.000027779 0.000377966 0.000027571 4 1 0.000039657 0.000076257 -0.000339815 5 1 0.000012420 0.000007868 0.000029060 6 6 -0.000154411 -0.000370155 -0.000099062 7 1 0.000028326 -0.000063953 -0.000328404 8 6 -0.000016923 0.000000167 0.000031433 9 1 -0.000009135 0.000001694 0.000039811 10 1 0.000015096 -0.000029854 0.000000447 11 6 -0.000027936 0.000377955 -0.000027569 12 1 -0.000039689 0.000076238 0.000339815 13 1 -0.000012424 0.000007863 -0.000029060 14 6 0.000016923 0.000000174 -0.000031433 15 1 0.000009135 0.000001698 -0.000039811 16 1 -0.000015084 -0.000029860 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377966 RMS 0.000152177 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 13.51277 # 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 1.516021 -0.084651 -0.275950 2 1 0 1.589653 -0.137191 -1.349477 3 6 0 2.087233 -1.011519 0.463073 4 1 0 2.031125 -0.996193 1.536474 5 1 0 2.632235 -1.826881 0.026977 6 6 0 -1.515986 -0.085281 0.275950 7 1 0 -1.589596 -0.137860 1.349476 8 6 0 -0.731823 1.086566 -0.258734 9 1 0 -0.732515 1.071087 -1.343541 10 1 0 -1.208244 2.011519 0.055411 11 6 0 -2.086813 -1.012381 -0.463080 12 1 0 -2.030712 -0.997025 -1.536481 13 1 0 -2.631477 -1.827973 -0.026990 14 6 0 0.731372 1.086867 0.258741 15 1 0 0.732071 1.071381 1.343549 16 1 0 1.207410 2.012020 -0.055397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077331 0.000000 3 C 1.315873 2.073010 0.000000 4 H 2.093114 3.043271 1.074976 0.000000 5 H 2.091188 2.415918 1.073323 1.824817 0.000000 6 C 3.081827 3.505667 3.725065 3.873071 4.505873 7 H 3.505667 4.170369 3.881760 3.725765 4.735574 8 C 2.534728 2.841928 3.587483 3.898017 4.459450 9 H 2.744338 2.617716 3.943612 4.495091 4.647374 10 H 3.453310 3.797222 4.490558 4.661909 5.429863 11 C 3.725065 3.881760 4.275560 4.577761 4.813832 12 H 3.873071 3.725765 4.577761 5.093287 4.987598 13 H 4.505873 4.735573 4.813832 4.987599 5.263989 14 C 1.507987 2.195753 2.506658 2.767869 3.486678 15 H 2.138636 3.073838 2.636318 2.449413 3.707278 16 H 2.130708 2.537689 3.191346 3.501701 4.095617 6 7 8 9 10 6 C 0.000000 7 H 1.077331 0.000000 8 C 1.507987 2.195753 0.000000 9 H 2.138636 3.073838 1.084918 0.000000 10 H 2.130708 2.537689 1.086832 1.751514 0.000000 11 C 1.315873 2.073010 2.506658 2.636318 3.191346 12 H 2.093114 3.043271 2.767869 2.449413 3.501701 13 H 2.091188 2.415918 3.486678 3.707278 4.095617 14 C 2.534728 2.841928 1.552005 2.170374 2.158341 15 H 2.744338 2.617716 2.170374 3.060304 2.511569 16 H 3.453310 3.797222 2.158341 2.511569 2.418194 11 12 13 14 15 11 C 0.000000 12 H 1.074976 0.000000 13 H 1.073323 1.824817 0.000000 14 C 3.587483 3.898017 4.459450 0.000000 15 H 3.943612 4.495091 4.647374 1.084918 0.000000 16 H 4.490558 4.661909 5.429863 1.086832 1.751514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5863032 2.2502659 1.8127619 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0924848238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691618735 A.U. after 10 cycles Convg = 0.2641D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.09D+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= 3.86D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-10 3.88D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-15 1.47D-08. Inverted reduced A of dimension 311 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 0.000167493 -0.000347091 0.000101225 2 1 -0.000015377 -0.000052027 0.000327314 3 6 -0.000024610 0.000351708 0.000000773 4 1 0.000022574 0.000063395 -0.000340281 5 1 0.000009223 0.000007135 0.000025962 6 6 -0.000167349 -0.000347160 -0.000101228 7 1 0.000015398 -0.000052019 -0.000327314 8 6 -0.000013734 0.000004800 0.000021358 9 1 -0.000007193 0.000000332 0.000037894 10 1 0.000014721 -0.000028221 -0.000002438 11 6 0.000024464 0.000351718 -0.000000770 12 1 -0.000022601 0.000063384 0.000340281 13 1 -0.000009226 0.000007132 -0.000025962 14 6 0.000013732 0.000004806 -0.000021358 15 1 0.000007193 0.000000335 -0.000037894 16 1 -0.000014709 -0.000028227 0.000002438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351718 RMS 0.000146836 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 = 0.31444 NET REACTION COORDINATE UP TO THIS POINT = 13.82721 # 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 1.513305 -0.093030 -0.273746 2 1 0 1.564882 -0.165648 -1.347351 3 6 0 2.108067 -1.000566 0.470762 4 1 0 2.074611 -0.964750 1.544633 5 1 0 2.650944 -1.819636 0.039008 6 6 0 -1.513266 -0.093659 0.273745 7 1 0 -1.564813 -0.166306 1.347349 8 6 0 -0.732754 1.083285 -0.255371 9 1 0 -0.738576 1.075673 -1.340273 10 1 0 -1.209498 2.005166 0.067429 11 6 0 -2.107652 -1.001437 -0.470769 12 1 0 -2.074211 -0.965600 -1.544640 13 1 0 -2.650189 -1.820735 -0.039021 14 6 0 0.732305 1.083587 0.255379 15 1 0 0.738129 1.075970 1.340281 16 1 0 1.208666 2.005668 -0.067414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077293 0.000000 3 C 1.315925 2.073083 0.000000 4 H 2.093194 3.043346 1.074988 0.000000 5 H 2.091221 2.416030 1.073313 1.824800 0.000000 6 C 3.075692 3.479673 3.738362 3.904717 4.513839 7 H 3.479673 4.129939 3.867097 3.731198 4.713582 8 C 2.535515 2.833969 3.597217 3.913536 4.468000 9 H 2.752147 2.616647 3.961565 4.516639 4.666270 10 H 3.454342 3.796211 4.494813 4.667752 5.434421 11 C 3.738362 3.867097 4.319581 4.642684 4.855261 12 H 3.904717 3.731198 4.642684 5.172652 5.056125 13 H 4.513839 4.713582 4.855261 5.056125 5.301707 14 C 1.508099 2.196022 2.506553 2.767607 3.486645 15 H 2.138350 3.073841 2.635298 2.447955 3.706306 16 H 2.130706 2.545533 3.183708 3.488831 4.089552 6 7 8 9 10 6 C 0.000000 7 H 1.077293 0.000000 8 C 1.508099 2.196022 0.000000 9 H 2.138350 3.073841 1.084944 0.000000 10 H 2.130706 2.545533 1.086899 1.751385 0.000000 11 C 1.315925 2.073083 2.506553 2.635298 3.183708 12 H 2.093194 3.043346 2.767607 2.447955 3.488831 13 H 2.091221 2.416030 3.486645 3.706306 4.089552 14 C 2.535515 2.833969 1.551536 2.170175 2.157598 15 H 2.752147 2.616647 2.170175 3.060397 2.505356 16 H 3.454342 3.796211 2.157598 2.505356 2.421921 11 12 13 14 15 11 C 0.000000 12 H 1.074988 0.000000 13 H 1.073313 1.824800 0.000000 14 C 3.597217 3.913536 4.468000 0.000000 15 H 3.961565 4.516639 4.666270 1.084944 0.000000 16 H 4.494813 4.667752 5.434421 1.086899 1.751385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6437048 2.2256258 1.8018057 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9479990801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691647452 A.U. after 10 cycles Convg = 0.2815D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+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= 3.74D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.67D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.79D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-15 1.45D-08. Inverted reduced A of dimension 312 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 0.000180553 -0.000320626 0.000102265 2 1 -0.000001843 -0.000039412 0.000320889 3 6 -0.000084537 0.000320563 -0.000028547 4 1 0.000004410 0.000049562 -0.000335728 5 1 0.000005501 0.000005786 0.000021650 6 6 -0.000180421 -0.000320700 -0.000102267 7 1 0.000001860 -0.000039409 -0.000320890 8 6 -0.000010243 0.000010344 0.000010573 9 1 -0.000005019 -0.000000917 0.000034566 10 1 0.000013729 -0.000025280 -0.000005150 11 6 0.000084404 0.000320598 0.000028550 12 1 -0.000004431 0.000049558 0.000335728 13 1 -0.000005504 0.000005783 -0.000021650 14 6 0.000010239 0.000010348 -0.000010573 15 1 0.000005019 -0.000000914 -0.000034566 16 1 -0.000013719 -0.000025285 0.000005150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335728 RMS 0.000141308 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 14.14159 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511108 -0.101299 -0.271085 2 1 0 1.541340 -0.193673 -1.343933 3 6 0 2.129268 -0.989372 0.477917 4 1 0 2.117758 -0.933362 1.551384 5 1 0 2.670597 -1.811723 0.050503 6 6 0 -1.511066 -0.101928 0.271084 7 1 0 -1.541260 -0.194321 1.343932 8 6 0 -0.733533 1.079647 -0.252436 9 1 0 -0.743865 1.079485 -1.337353 10 1 0 -1.210561 1.998619 0.078345 11 6 0 -2.128858 -0.990251 -0.477924 12 1 0 -2.117371 -0.934229 -1.551391 13 1 0 -2.669845 -1.812830 -0.050516 14 6 0 0.733085 1.079950 0.252444 15 1 0 0.743417 1.079784 1.337360 16 1 0 1.209732 1.999121 -0.078330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077242 0.000000 3 C 1.315979 2.073146 0.000000 4 H 2.093262 3.043396 1.074989 0.000000 5 H 2.091264 2.416146 1.073304 1.824772 0.000000 6 C 3.070420 3.454545 3.752648 3.936853 4.523091 7 H 3.454545 4.089871 3.854201 3.738667 4.693472 8 C 2.536414 2.826262 3.606922 3.928846 4.476594 9 H 2.759724 2.615939 3.978727 4.537096 4.684418 10 H 3.455320 3.794994 4.499134 4.673764 5.439014 11 C 3.752648 3.854201 4.364089 4.706918 4.897838 12 H 3.936853 3.738667 4.706918 5.250098 5.124519 13 H 4.523091 4.693472 4.897838 5.124519 5.341397 14 C 1.508228 2.196318 2.506443 2.767307 3.486618 15 H 2.138084 3.073713 2.634508 2.446912 3.705515 16 H 2.130668 2.553441 3.175854 3.475620 4.083290 6 7 8 9 10 6 C 0.000000 7 H 1.077242 0.000000 8 C 1.508228 2.196318 0.000000 9 H 2.138084 3.073713 1.084965 0.000000 10 H 2.130668 2.553441 1.086960 1.751231 0.000000 11 C 1.315979 2.073146 2.506443 2.634508 3.175854 12 H 2.093262 3.043396 2.767307 2.446912 3.475620 13 H 2.091264 2.416146 3.486618 3.705515 4.083290 14 C 2.536414 2.826262 1.551087 2.169985 2.156855 15 H 2.759724 2.615939 2.169985 3.060408 2.499482 16 H 3.455320 3.794994 2.156855 2.499482 2.425359 11 12 13 14 15 11 C 0.000000 12 H 1.074989 0.000000 13 H 1.073304 1.824772 0.000000 14 C 3.606922 3.928846 4.476594 0.000000 15 H 3.978727 4.537096 4.684418 1.084965 0.000000 16 H 4.499134 4.673764 5.439014 1.086960 1.751231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7053541 2.2006382 1.7903897 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7989065254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691663347 A.U. after 10 cycles Convg = 0.2978D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+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= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.71D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-15 1.42D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191276 -0.000290411 0.000102156 2 1 0.000011616 -0.000026760 0.000305706 3 6 -0.000152761 0.000283322 -0.000059953 4 1 -0.000014355 0.000035207 -0.000322606 5 1 0.000000943 0.000003574 0.000015826 6 6 -0.000191156 -0.000290490 -0.000102158 7 1 -0.000011604 -0.000026762 -0.000305706 8 6 -0.000006792 0.000017321 0.000000248 9 1 -0.000002753 -0.000001697 0.000029304 10 1 0.000011817 -0.000020547 -0.000007140 11 6 0.000152644 0.000283384 0.000059955 12 1 0.000014340 0.000035211 0.000322607 13 1 -0.000000944 0.000003574 -0.000015826 14 6 0.000006785 0.000017323 -0.000000248 15 1 0.000002753 -0.000001696 -0.000029304 16 1 -0.000011809 -0.000020552 0.000007139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322607 RMS 0.000135475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510618 -0.101596 -0.270916 2 1 0 1.540199 -0.194841 -1.343310 3 6 0 2.128762 -0.989296 0.477913 4 1 0 2.117857 -0.932398 1.550932 5 1 0 2.669531 -1.812149 0.050805 6 6 0 -1.510576 -0.102224 0.270916 7 1 0 -1.540118 -0.195490 1.343310 8 6 0 -0.733599 1.079867 -0.252231 9 1 0 -0.744235 1.080196 -1.337108 10 1 0 -1.210724 1.998542 0.079110 11 6 0 -2.128352 -0.990175 -0.477921 12 1 0 -2.117470 -0.933265 -1.550933 13 1 0 -2.668783 -1.813261 -0.050815 14 6 0 0.733152 1.080170 0.252238 15 1 0 0.743787 1.080495 1.337116 16 1 0 1.209895 1.999044 -0.079096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076846 0.000000 3 C 1.315621 2.072297 0.000000 4 H 2.092391 3.042090 1.074581 0.000000 5 H 2.091070 2.415498 1.073284 1.824469 0.000000 6 C 3.069397 3.452757 3.751603 3.936135 4.521680 7 H 3.452758 4.087332 3.852236 3.737235 4.690981 8 C 2.536280 2.825862 3.606613 3.928283 4.476258 9 H 2.760029 2.616180 3.978845 4.536835 4.684630 10 H 3.455257 3.794968 4.498709 4.672913 5.438616 11 C 3.751603 3.852236 4.363099 4.706364 4.896414 12 H 3.936133 3.737235 4.706362 5.249720 5.123806 13 H 4.521685 4.690987 4.896418 5.123811 5.339282 14 C 1.508216 2.196077 2.506261 2.766666 3.486495 15 H 2.138022 3.073343 2.634468 2.446534 3.705466 16 H 2.130709 2.553522 3.175650 3.474873 4.083210 6 7 8 9 10 6 C 0.000000 7 H 1.076848 0.000000 8 C 1.508216 2.196078 0.000000 9 H 2.138022 3.073344 1.084929 0.000000 10 H 2.130709 2.553522 1.086921 1.751184 0.000000 11 C 1.315621 2.072299 2.506261 2.634467 3.175650 12 H 2.092387 3.042086 2.766664 2.446533 3.474871 13 H 2.091076 2.415502 3.486502 3.705473 4.083217 14 C 2.536280 2.825863 1.551080 2.169952 2.156857 15 H 2.760029 2.616180 2.169952 3.060339 2.499099 16 H 3.455257 3.794969 2.156857 2.499099 2.425783 11 12 13 14 15 11 C 0.000000 12 H 1.074576 0.000000 13 H 1.073292 1.824470 0.000000 14 C 3.606613 3.928281 4.476264 0.000000 15 H 3.978845 4.536832 4.684635 1.084929 0.000000 16 H 4.498709 4.672911 5.438622 1.086921 1.751184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7054921 2.2017186 1.7909375 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8291509652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691664307 A.U. after 8 cycles Convg = 0.2389D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+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= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 3.71D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-15 1.43D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003990 -0.000016622 0.000006737 2 1 -0.000004089 -0.000005008 0.000000406 3 6 0.000041248 0.000025672 0.000017906 4 1 0.000007470 0.000005488 -0.000002052 5 1 0.000005068 -0.000001178 0.000000720 6 6 0.000004012 -0.000016660 -0.000005250 7 1 0.000004116 -0.000004915 -0.000001661 8 6 -0.000001543 -0.000007575 0.000005742 9 1 -0.000000884 0.000000603 0.000000548 10 1 -0.000000088 -0.000001313 0.000001747 11 6 -0.000044233 0.000020979 -0.000011621 12 1 -0.000007474 0.000005640 -0.000002197 13 1 -0.000002166 0.000003237 -0.000002950 14 6 0.000001546 -0.000007687 -0.000005549 15 1 0.000000891 0.000000580 -0.000000751 16 1 0.000000116 -0.000001240 -0.000001774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044233 RMS 0.000011537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0000803139 Magnitude of analytic gradient = 0.0000799321 Magnitude of difference = 0.0000020018 Angle between gradients (degrees)= 1.4052 Pt 46 Step number 2 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 = 0.31488 NET REACTION COORDINATE UP TO THIS POINT = 14.45647 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000803 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00122 0.31441 3 -0.00464 0.62870 4 -0.00963 0.94299 5 -0.01550 1.25725 6 -0.02165 1.57150 7 -0.02765 1.88572 8 -0.03323 2.19990 9 -0.03820 2.51397 10 -0.04254 2.82793 11 -0.04628 3.14187 12 -0.04953 3.45595 13 -0.05238 3.77016 14 -0.05490 4.08445 15 -0.05711 4.39877 16 -0.05906 4.71311 17 -0.06078 5.02745 18 -0.06230 5.34180 19 -0.06363 5.65614 20 -0.06480 5.97049 21 -0.06583 6.28484 22 -0.06674 6.59918 23 -0.06753 6.91355 24 -0.06823 7.22792 25 -0.06883 7.54230 26 -0.06935 7.85666 27 -0.06980 8.17103 28 -0.07018 8.48534 29 -0.07050 8.79965 30 -0.07077 9.11391 31 -0.07098 9.42808 32 -0.07117 9.74218 33 -0.07132 10.05621 34 -0.07145 10.37019 35 -0.07156 10.68436 36 -0.07167 10.99858 37 -0.07176 11.31278 38 -0.07185 11.62696 39 -0.07193 11.94111 40 -0.07201 12.25573 41 -0.07208 12.57003 42 -0.07215 12.88429 43 -0.07221 13.19850 44 -0.07226 13.51277 45 -0.07230 13.82721 46 -0.07233 14.14159 47 -0.07234 14.45647 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510618 -0.101596 -0.270916 2 1 0 1.540199 -0.194841 -1.343310 3 6 0 2.128762 -0.989296 0.477913 4 1 0 2.117857 -0.932398 1.550932 5 1 0 2.669531 -1.812149 0.050805 6 6 0 -1.510576 -0.102224 0.270916 7 1 0 -1.540118 -0.195490 1.343310 8 6 0 -0.733599 1.079867 -0.252231 9 1 0 -0.744235 1.080196 -1.337108 10 1 0 -1.210724 1.998542 0.079110 11 6 0 -2.128352 -0.990175 -0.477921 12 1 0 -2.117470 -0.933265 -1.550933 13 1 0 -2.668783 -1.813261 -0.050815 14 6 0 0.733152 1.080170 0.252238 15 1 0 0.743787 1.080495 1.337116 16 1 0 1.209895 1.999044 -0.079096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076846 0.000000 3 C 1.315621 2.072297 0.000000 4 H 2.092391 3.042090 1.074581 0.000000 5 H 2.091070 2.415498 1.073284 1.824469 0.000000 6 C 3.069397 3.452757 3.751603 3.936135 4.521680 7 H 3.452758 4.087332 3.852236 3.737235 4.690981 8 C 2.536280 2.825862 3.606613 3.928283 4.476258 9 H 2.760029 2.616180 3.978845 4.536835 4.684630 10 H 3.455257 3.794968 4.498709 4.672913 5.438616 11 C 3.751603 3.852236 4.363099 4.706364 4.896414 12 H 3.936133 3.737235 4.706362 5.249720 5.123806 13 H 4.521685 4.690987 4.896418 5.123811 5.339282 14 C 1.508216 2.196077 2.506261 2.766666 3.486495 15 H 2.138022 3.073343 2.634468 2.446534 3.705466 16 H 2.130709 2.553522 3.175650 3.474873 4.083210 6 7 8 9 10 6 C 0.000000 7 H 1.076848 0.000000 8 C 1.508216 2.196078 0.000000 9 H 2.138022 3.073344 1.084929 0.000000 10 H 2.130709 2.553522 1.086921 1.751184 0.000000 11 C 1.315621 2.072299 2.506261 2.634467 3.175650 12 H 2.092387 3.042086 2.766664 2.446533 3.474871 13 H 2.091076 2.415502 3.486502 3.705473 4.083217 14 C 2.536280 2.825863 1.551080 2.169952 2.156857 15 H 2.760029 2.616180 2.169952 3.060339 2.499099 16 H 3.455257 3.794969 2.156857 2.499099 2.425783 11 12 13 14 15 11 C 0.000000 12 H 1.074576 0.000000 13 H 1.073292 1.824470 0.000000 14 C 3.606613 3.928281 4.476264 0.000000 15 H 3.978845 4.536832 4.684635 1.084929 0.000000 16 H 4.498709 4.672911 5.438622 1.086921 1.751184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7054921 2.2017186 1.7909375 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04810 -0.97722 -0.86494 Alpha occ. eigenvalues -- -0.75845 -0.75501 -0.64689 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59837 -0.55395 -0.52317 -0.50031 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35772 Alpha virt. eigenvalues -- 0.19074 0.19598 0.28436 0.28795 0.30650 Alpha virt. eigenvalues -- 0.32491 0.33130 0.35811 0.36386 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43959 0.50100 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61889 0.84699 0.90399 0.93233 Alpha virt. eigenvalues -- 0.94702 0.94795 1.01732 1.02436 1.05225 Alpha virt. eigenvalues -- 1.08839 1.09194 1.12128 1.12278 1.14939 Alpha virt. eigenvalues -- 1.19770 1.22974 1.27960 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35044 1.37237 1.40348 1.40373 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48755 1.62205 1.62850 1.65960 Alpha virt. eigenvalues -- 1.72736 1.77105 1.97781 2.18739 2.25873 Alpha virt. eigenvalues -- 2.48886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266845 0.398168 0.548922 -0.055036 -0.051152 0.001660 2 H 0.398168 0.461293 -0.040248 0.002329 -0.002167 0.000176 3 C 0.548922 -0.040248 5.187324 0.399967 0.396367 0.000718 4 H -0.055036 0.002329 0.399967 0.471945 -0.021816 0.000031 5 H -0.051152 -0.002167 0.396367 -0.021816 0.467258 0.000006 6 C 0.001660 0.000176 0.000718 0.000031 0.000006 5.266845 7 H 0.000176 0.000018 0.000054 0.000029 0.000001 0.398168 8 C -0.090589 -0.000368 0.000824 0.000000 -0.000071 0.267379 9 H -0.001294 0.001947 0.000086 0.000004 0.000001 -0.050448 10 H 0.003922 -0.000026 -0.000049 0.000000 0.000001 -0.048755 11 C 0.000718 0.000054 -0.000061 0.000000 0.000005 0.548921 12 H 0.000031 0.000029 0.000000 0.000000 0.000000 -0.055037 13 H 0.000006 0.000001 0.000005 0.000000 0.000000 -0.051152 14 C 0.267379 -0.041281 -0.078366 -0.001972 0.002629 -0.090589 15 H -0.050448 0.002268 0.001949 0.002360 0.000056 -0.001294 16 H -0.048755 -0.000203 0.000599 0.000077 -0.000064 0.003922 7 8 9 10 11 12 1 C 0.000176 -0.090589 -0.001294 0.003922 0.000718 0.000031 2 H 0.000018 -0.000368 0.001947 -0.000026 0.000054 0.000029 3 C 0.000054 0.000824 0.000086 -0.000049 -0.000061 0.000000 4 H 0.000029 0.000000 0.000004 0.000000 0.000000 0.000000 5 H 0.000001 -0.000071 0.000001 0.000001 0.000005 0.000000 6 C 0.398168 0.267379 -0.050448 -0.048755 0.548921 -0.055037 7 H 0.461293 -0.041281 0.002268 -0.000203 -0.040248 0.002329 8 C -0.041281 5.458833 0.391211 0.387699 -0.078367 -0.001972 9 H 0.002268 0.391211 0.500921 -0.023234 0.001949 0.002360 10 H -0.000203 0.387699 -0.023234 0.503915 0.000599 0.000077 11 C -0.040248 -0.078367 0.001949 0.000599 5.187324 0.399967 12 H 0.002329 -0.001972 0.002360 0.000077 0.399967 0.471944 13 H -0.002167 0.002629 0.000056 -0.000064 0.396367 -0.021816 14 C -0.000368 0.248154 -0.041211 -0.044980 0.000824 0.000000 15 H 0.001947 -0.041211 0.002906 -0.001247 0.000086 0.000004 16 H -0.000026 -0.044980 -0.001247 -0.001428 -0.000049 0.000000 13 14 15 16 1 C 0.000006 0.267379 -0.050448 -0.048755 2 H 0.000001 -0.041281 0.002268 -0.000203 3 C 0.000005 -0.078366 0.001949 0.000599 4 H 0.000000 -0.001972 0.002360 0.000077 5 H 0.000000 0.002629 0.000056 -0.000064 6 C -0.051152 -0.090589 -0.001294 0.003922 7 H -0.002167 -0.000368 0.001947 -0.000026 8 C 0.002629 0.248154 -0.041211 -0.044980 9 H 0.000056 -0.041211 0.002906 -0.001247 10 H -0.000064 -0.044980 -0.001247 -0.001428 11 C 0.396367 0.000824 0.000086 -0.000049 12 H -0.021816 0.000000 0.000004 0.000000 13 H 0.467260 -0.000071 0.000001 0.000001 14 C -0.000071 5.458832 0.391211 0.387699 15 H 0.000001 0.391211 0.500921 -0.023234 16 H 0.000001 0.387699 -0.023234 0.503915 Mulliken atomic charges: 1 1 C -0.190552 2 H 0.218010 3 C -0.418091 4 H 0.202082 5 H 0.208946 6 C -0.190552 7 H 0.218010 8 C -0.457892 9 H 0.213725 10 H 0.223771 11 C -0.418091 12 H 0.202083 13 H 0.208945 14 C -0.457891 15 H 0.213725 16 H 0.223771 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027458 3 C -0.007063 6 C 0.027458 8 C -0.020395 11 C -0.007063 14 C -0.020395 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.012568 2 H 0.013364 3 C -0.132781 4 H 0.035479 5 H 0.032879 6 C 0.012569 7 H 0.013363 8 C 0.101306 9 H -0.020468 10 H -0.042347 11 C -0.132781 12 H 0.035480 13 H 0.032877 14 C 0.101306 15 H -0.020468 16 H -0.042347 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025932 2 H 0.000000 3 C -0.064423 4 H 0.000000 5 H 0.000000 6 C 0.025932 7 H 0.000000 8 C 0.038491 9 H 0.000000 10 H 0.000000 11 C -0.064423 12 H 0.000000 13 H 0.000000 14 C 0.038491 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.6556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3777 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8334 YY= -38.3575 ZZ= -36.2951 XY= -0.0007 XZ= -0.1897 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0047 YY= 0.4712 ZZ= 2.5336 XY= -0.0007 XZ= -0.1897 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0052 YYY= 0.8377 ZZZ= 0.0000 XYY= -0.0036 XXY= -8.2024 XXZ= 0.0002 XZZ= 0.0002 YZZ= -1.0584 YYZ= -0.0003 XYZ= -0.7255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.9638 YYYY= -251.7646 ZZZZ= -100.7083 XXXY= -0.0619 XXXZ= -38.1753 YYYX= -0.0310 YYYZ= -0.0086 ZZZX= -31.9157 ZZZY= -0.0069 XXYY= -133.8270 XXZZ= -120.4765 YYZZ= -62.2589 XXYZ= -0.0024 YYXZ= -13.5321 ZZXY= -0.0121 N-N= 2.188291509652D+02 E-N=-9.759117522725D+02 KE= 2.312795808441D+02 Exact polarizability: 51.793 -0.002 60.098 8.714 0.002 56.216 Approx polarizability: 37.994 -0.003 50.691 6.574 0.001 52.380 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003990 -0.000016622 0.000006737 2 1 -0.000004089 -0.000005008 0.000000406 3 6 0.000041248 0.000025672 0.000017906 4 1 0.000007470 0.000005488 -0.000002052 5 1 0.000005068 -0.000001178 0.000000720 6 6 0.000004012 -0.000016660 -0.000005250 7 1 0.000004116 -0.000004915 -0.000001661 8 6 -0.000001543 -0.000007575 0.000005742 9 1 -0.000000884 0.000000603 0.000000548 10 1 -0.000000088 -0.000001313 0.000001747 11 6 -0.000044233 0.000020979 -0.000011621 12 1 -0.000007474 0.000005640 -0.000002197 13 1 -0.000002166 0.000003237 -0.000002950 14 6 0.000001546 -0.000007687 -0.000005549 15 1 0.000000891 0.000000580 -0.000000751 16 1 0.000000116 -0.000001240 -0.000001774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044233 RMS 0.000011537 This type of calculation cannot be archived. Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 16 minutes 38.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 15:52:34 2012.