Entering Link 1 = C:\G09W\l1.exe PID= 1752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\Chair and Boat\IR C calculations\khaiming_chair_ts_modredundant_opt+freq_irc_(ii).chk --------------------------------------------------------------- # irc=(forward,maxpoints=150,calcfc) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=150,44=3,57=2/1,23; 2/9=110,12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=150,44=3/23(3); 2/9=110,29=1/2; 7/9=1,25=1,44=-1/16; 99//99; 2/9=110,29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=20,22=1,42=150,44=3/23(-8); 2/9=110,29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/9=1/99; ------------------------------------------------ khaiming_chair_ts_modredundant_opt+freq_irc_(ii) ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41245 -0.00007 0.27765 H -1.80427 -0.0001 1.27962 C -0.97696 -1.20614 -0.25682 C -0.97706 1.2062 -0.25674 H -0.8226 -1.27791 -1.31748 H -1.30061 -2.12581 0.19841 H -0.82284 1.27813 -1.31743 H -1.30079 2.12575 0.19867 C 1.41245 -0.00008 -0.27765 H 1.80427 -0.0001 -1.27962 C 0.97706 1.2062 0.25674 C 0.97695 -1.20614 0.25682 H 0.82284 1.27813 1.31743 H 1.3008 2.12574 -0.19867 H 0.8226 -1.27791 1.31748 H 1.3006 -2.12581 -0.19841 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 = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412452 -0.000073 0.277654 2 1 0 -1.804266 -0.000100 1.279621 3 6 0 -0.976956 -1.206136 -0.256817 4 6 0 -0.977057 1.206204 -0.256741 5 1 0 -0.822600 -1.277908 -1.317482 6 1 0 -1.300608 -2.125809 0.198405 7 1 0 -0.822840 1.278128 -1.317432 8 1 0 -1.300791 2.125748 0.198672 9 6 0 1.412452 -0.000076 -0.277653 10 1 0 1.804266 -0.000104 -1.279621 11 6 0 0.977060 1.206202 0.256741 12 6 0 0.976953 -1.206138 0.256817 13 1 0 0.822843 1.278126 1.317432 14 1 0 1.300796 2.125745 -0.198672 15 1 0 0.822597 -1.277910 1.317482 16 1 0 1.300603 -2.125812 -0.198405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389209 2.121228 0.000000 4 C 1.389334 2.121285 2.412339 0.000000 5 H 2.127262 3.056371 1.074238 2.705521 0.000000 6 H 2.130151 2.437486 1.076001 3.378484 1.801483 7 H 2.127378 3.056427 2.705591 1.074254 2.556037 8 H 2.130216 2.437451 3.378429 1.075995 3.756629 9 C 2.878967 3.573847 2.676618 2.676808 2.776608 10 H 3.573847 4.423938 3.199350 3.199566 2.921412 11 C 2.676808 3.199566 3.146631 2.020454 3.447862 12 C 2.676618 3.199349 2.020292 3.146631 2.392061 13 H 2.776954 2.921813 3.448056 2.392244 4.022880 14 H 3.479612 4.043016 4.036454 2.457141 4.164781 15 H 2.776608 2.921412 2.392061 3.447862 3.106397 16 H 3.479377 4.042700 2.456927 4.036517 2.545439 6 7 8 9 10 6 H 0.000000 7 H 3.756702 0.000000 8 H 4.251557 1.801518 0.000000 9 C 3.479377 2.776954 3.479612 0.000000 10 H 4.042701 2.921813 4.043016 1.075852 0.000000 11 C 4.036517 2.392244 2.457141 1.389334 2.121285 12 C 2.456927 3.448056 4.036454 1.389209 2.121228 13 H 4.165098 3.106570 2.545566 2.127378 3.056427 14 H 5.000068 2.545566 2.631755 2.130216 2.437451 15 H 2.545440 4.022880 4.164781 2.127262 3.056371 16 H 2.631303 4.165097 5.000068 2.130151 2.437486 11 12 13 14 15 11 C 0.000000 12 C 2.412339 0.000000 13 H 1.074254 2.705591 0.000000 14 H 1.075995 3.378429 1.801518 0.000000 15 H 2.705521 1.074238 2.556037 3.756629 0.000000 16 H 3.378484 1.076001 3.756702 4.251557 1.801483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906928 4.0339750 2.4717586 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 231.7623058522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.619322455 A.U. after 11 cycles Convg = 0.3153D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.86D-07 1.35D-04. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-09 9.37D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.60D-12 4.89D-07. Inverted reduced A of dimension 228 with in-core refinement. 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 -1.10055 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88003 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98263 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48856 1.61265 1.62744 1.67686 Alpha virt. eigenvalues -- 1.77721 1.95845 2.00062 2.28243 2.30815 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303764 0.407691 0.438449 0.438458 -0.049729 -0.044479 2 H 0.407691 0.468727 -0.042379 -0.042373 0.002274 -0.002378 3 C 0.438449 -0.042379 5.373273 -0.112855 0.397092 0.387645 4 C 0.438458 -0.042373 -0.112855 5.373108 0.000554 0.003385 5 H -0.049729 0.002274 0.397092 0.000554 0.474383 -0.024074 6 H -0.044479 -0.002378 0.387645 0.003385 -0.024074 0.471746 7 H -0.049722 0.002274 0.000557 0.397078 0.001855 -0.000042 8 H -0.044479 -0.002377 0.003386 0.387639 -0.000042 -0.000062 9 C -0.052670 0.000010 -0.055839 -0.055802 -0.006393 0.001084 10 H 0.000010 0.000004 0.000216 0.000217 0.000398 -0.000016 11 C -0.055802 0.000217 -0.018451 0.093343 0.000461 0.000187 12 C -0.055839 0.000216 0.093263 -0.018451 -0.021016 -0.010557 13 H -0.006386 0.000398 0.000461 -0.021004 -0.000005 -0.000011 14 H 0.001083 -0.000016 0.000187 -0.010550 -0.000011 0.000000 15 H -0.006393 0.000398 -0.021016 0.000461 0.000960 -0.000564 16 H 0.001084 -0.000016 -0.010557 0.000187 -0.000564 -0.000293 7 8 9 10 11 12 1 C -0.049722 -0.044479 -0.052670 0.000010 -0.055802 -0.055839 2 H 0.002274 -0.002377 0.000010 0.000004 0.000217 0.000216 3 C 0.000557 0.003386 -0.055839 0.000216 -0.018451 0.093263 4 C 0.397078 0.387639 -0.055802 0.000217 0.093343 -0.018451 5 H 0.001855 -0.000042 -0.006393 0.000398 0.000461 -0.021016 6 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.010557 7 H 0.474391 -0.024074 -0.006386 0.000398 -0.021004 0.000461 8 H -0.024074 0.471760 0.001083 -0.000016 -0.010550 0.000187 9 C -0.006386 0.001083 5.303764 0.407691 0.438458 0.438449 10 H 0.000398 -0.000016 0.407691 0.468727 -0.042373 -0.042379 11 C -0.021004 -0.010550 0.438458 -0.042373 5.373108 -0.112855 12 C 0.000461 0.000187 0.438449 -0.042379 -0.112855 5.373273 13 H 0.000959 -0.000563 -0.049722 0.002274 0.397078 0.000557 14 H -0.000563 -0.000292 -0.044479 -0.002377 0.387639 0.003386 15 H -0.000005 -0.000011 -0.049729 0.002274 0.000554 0.397092 16 H -0.000011 0.000000 -0.044479 -0.002378 0.003385 0.387645 13 14 15 16 1 C -0.006386 0.001083 -0.006393 0.001084 2 H 0.000398 -0.000016 0.000398 -0.000016 3 C 0.000461 0.000187 -0.021016 -0.010557 4 C -0.021004 -0.010550 0.000461 0.000187 5 H -0.000005 -0.000011 0.000960 -0.000564 6 H -0.000011 0.000000 -0.000564 -0.000293 7 H 0.000959 -0.000563 -0.000005 -0.000011 8 H -0.000563 -0.000292 -0.000011 0.000000 9 C -0.049722 -0.044479 -0.049729 -0.044479 10 H 0.002274 -0.002377 0.002274 -0.002378 11 C 0.397078 0.387639 0.000554 0.003385 12 C 0.000557 0.003386 0.397092 0.387645 13 H 0.474391 -0.024074 0.001855 -0.000042 14 H -0.024074 0.471760 -0.000042 -0.000062 15 H 0.001855 -0.000042 0.474383 -0.024074 16 H -0.000042 -0.000062 -0.024074 0.471746 Mulliken atomic charges: 1 1 C -0.225039 2 H 0.207330 3 C -0.433430 4 C -0.433394 5 H 0.223855 6 H 0.218427 7 H 0.223837 8 H 0.218413 9 C -0.225039 10 H 0.207330 11 C -0.433394 12 C -0.433430 13 H 0.223837 14 H 0.218413 15 H 0.223855 16 H 0.218427 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017709 3 C 0.008853 4 C 0.008856 9 C -0.017709 11 C 0.008856 12 C 0.008853 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.373729 2 H 0.467462 3 C -0.980224 4 C -0.980265 5 H 0.401457 6 H 0.531910 7 H 0.401487 8 H 0.531901 9 C -0.373729 10 H 0.467462 11 C -0.980265 12 C -0.980224 13 H 0.401487 14 H 0.531901 15 H 0.401457 16 H 0.531910 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093733 2 H 0.000000 3 C -0.046857 4 C -0.046877 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.093733 10 H 0.000000 11 C -0.046877 12 C -0.046857 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6415 ZZ= -36.8765 XY= 0.0000 XZ= -2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3233 ZZ= 2.0883 XY= 0.0000 XZ= -2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0024 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0010 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0005 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6226 YYYY= -308.2156 ZZZZ= -86.4977 XXXY= 0.0001 XXXZ= -13.2378 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6560 ZZZY= 0.0000 XXYY= -111.4806 XXZZ= -73.4606 YYZZ= -68.8254 XXYZ= 0.0000 YYXZ= -4.0267 ZZXY= 0.0000 N-N= 2.317623058522D+02 E-N=-1.001865399513D+03 KE= 2.312267463125D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.867 0.000 69.189 -7.400 0.000 45.877 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005306 0.000088865 -0.000006014 2 1 -0.000000553 -0.000002615 -0.000002136 3 6 -0.000001589 -0.000046115 -0.000019541 4 6 0.000007661 -0.000044029 0.000017132 5 1 -0.000010259 0.000000375 -0.000003020 6 1 -0.000004898 0.000007441 -0.000003005 7 1 -0.000008306 -0.000001706 0.000010319 8 1 -0.000003112 -0.000002189 -0.000005018 9 6 0.000005324 0.000088874 0.000005988 10 1 0.000000550 -0.000002612 0.000002138 11 6 -0.000007677 -0.000044053 -0.000017125 12 6 0.000001591 -0.000046166 0.000019556 13 1 0.000008316 -0.000001709 -0.000010319 14 1 0.000003101 -0.000002179 0.000005015 15 1 0.000010247 0.000000377 0.000003021 16 1 0.000004910 0.000007440 0.000003010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088874 RMS 0.000023452 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 -1.412452 0.006872 0.277652 2 1 0 -1.804263 0.002784 1.279622 3 6 0 -0.954179 -1.209617 -0.253594 4 6 0 -0.999834 1.202717 -0.259960 5 1 0 -0.833132 -1.280301 -1.320287 6 1 0 -1.300709 -2.124692 0.196231 7 1 0 -0.812306 1.275735 -1.314627 8 1 0 -1.300695 2.126862 0.200846 9 6 0 1.412452 0.006869 -0.277652 10 1 0 1.804263 0.002780 -1.279621 11 6 0 0.999837 1.202715 0.259960 12 6 0 0.954177 -1.209619 0.253594 13 1 0 0.812309 1.275734 1.314627 14 1 0 1.300700 2.126859 -0.200846 15 1 0 0.833129 -1.280303 1.320287 16 1 0 1.300704 -2.124695 -0.196231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.404308 2.131504 0.000000 4 C 1.374528 2.111222 2.412775 0.000000 5 H 2.132096 3.057601 1.075863 2.705081 0.000000 6 H 2.136043 2.439970 1.076934 3.371986 1.797624 7 H 2.122627 3.055243 2.706085 1.073695 2.556127 8 H 2.124323 2.434963 3.385067 1.075594 3.760481 9 C 2.878966 3.573846 2.661082 2.692488 2.790437 10 H 3.573846 4.423934 3.183024 3.215979 2.933224 11 C 2.692488 3.215979 3.146627 2.066156 3.467322 12 C 2.661082 3.183024 1.974604 3.146627 2.382555 13 H 2.763130 2.909996 3.428815 2.401774 4.022879 14 H 3.476276 4.042805 4.027324 2.479917 4.173143 15 H 2.790437 2.933224 2.382555 3.467322 3.122348 16 H 3.482722 4.042911 2.434164 4.045764 2.555339 6 7 8 9 10 6 H 0.000000 7 H 3.752884 0.000000 8 H 4.251556 1.805435 0.000000 9 C 3.482722 2.763130 3.476276 0.000000 10 H 4.042911 2.909996 4.042805 1.075860 0.000000 11 C 4.045764 2.401774 2.479917 1.374528 2.111222 12 C 2.434164 3.428814 4.027323 1.404308 2.131504 13 H 4.156747 3.090688 2.535688 2.122627 3.055243 14 H 5.000068 2.535688 2.632225 2.124323 2.434963 15 H 2.555339 4.022879 4.173143 2.132096 3.057601 16 H 2.630850 4.156747 5.000068 2.136043 2.439970 11 12 13 14 15 11 C 0.000000 12 C 2.412775 0.000000 13 H 1.073695 2.706085 0.000000 14 H 1.075594 3.385067 1.805435 0.000000 15 H 2.705081 1.075863 2.556128 3.760481 0.000000 16 H 3.371986 1.076934 3.752884 4.251556 1.797624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906166 4.0331395 2.4714323 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 231.7613061884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.620550858 A.U. after 10 cycles Convg = 0.7779D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067548 0.003645727 0.000345221 2 1 -0.000050528 0.000130932 -0.000016715 3 6 0.012679638 -0.002385533 0.001526200 4 6 -0.012547253 -0.001271239 -0.002176024 5 1 -0.000409426 -0.000066915 0.000249563 6 1 -0.000000609 0.000201512 -0.000169233 7 1 0.000484234 -0.000161486 0.000507622 8 1 -0.000061869 -0.000092969 0.000005762 9 6 0.000067585 0.003645772 -0.000345259 10 1 0.000050519 0.000130929 0.000016731 11 6 0.012547225 -0.001271323 0.002176017 12 6 -0.012679639 -0.002385580 -0.001526170 13 1 -0.000484225 -0.000161489 -0.000507602 14 1 0.000061866 -0.000092943 -0.000005777 15 1 0.000409412 -0.000066913 -0.000249581 16 1 0.000000617 0.000201518 0.000169244 ------------------------------------------------------------------- Cartesian Forces: Max 0.012679639 RMS 0.003801575 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # 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 -1.412441 0.013583 0.277981 2 1 0 -1.805614 0.005526 1.279376 3 6 0 -0.931304 -1.213439 -0.250265 4 6 0 -1.022609 1.199816 -0.263241 5 1 0 -0.841800 -1.282446 -1.321806 6 1 0 -1.301314 -2.123454 0.193683 7 1 0 -0.801151 1.273072 -1.310885 8 1 0 -1.302510 2.127836 0.202148 9 6 0 1.412441 0.013580 -0.277981 10 1 0 1.805614 0.005522 -1.279376 11 6 0 1.022612 1.199814 0.263241 12 6 0 0.931301 -1.213441 0.250265 13 1 0 0.801154 1.273071 1.310885 14 1 0 1.302514 2.127833 -0.202148 15 1 0 0.841797 -1.282448 1.321806 16 1 0 1.301309 -2.123457 -0.193683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.419901 2.142451 0.000000 4 C 1.360897 2.102164 2.415017 0.000000 5 H 2.136502 3.058424 1.077485 2.704603 0.000000 6 H 2.141584 2.442459 1.078018 3.366093 1.793085 7 H 2.117661 3.053698 2.706399 1.073298 2.555865 8 H 2.118467 2.432639 3.392137 1.075245 3.763604 9 C 2.879072 3.575096 2.645654 2.708661 2.801937 10 H 3.575096 4.425854 3.167911 3.233840 2.944395 11 C 2.708661 3.233840 3.147263 2.111898 3.485688 12 C 2.645653 3.167910 1.928685 3.147263 2.370665 13 H 2.748309 2.898776 3.409007 2.410259 4.020077 14 H 3.474415 4.044696 4.019497 2.504226 4.181115 15 H 2.801937 2.944395 2.370665 3.485688 3.134196 16 H 3.486236 4.044186 2.411616 4.055808 2.563762 6 7 8 9 10 6 H 0.000000 7 H 3.748370 0.000000 8 H 4.251299 1.808660 0.000000 9 C 3.486236 2.748308 3.474415 0.000000 10 H 4.044186 2.898776 4.044696 1.075845 0.000000 11 C 4.055808 2.410259 2.504226 1.360897 2.102164 12 C 2.411616 3.409007 4.019497 1.419901 2.142451 13 H 4.147877 3.072630 2.526919 2.117661 3.053698 14 H 5.001004 2.526919 2.636211 2.118467 2.432639 15 H 2.563762 4.020077 4.181114 2.136502 3.058424 16 H 2.631291 4.147877 5.001004 2.141584 2.442459 11 12 13 14 15 11 C 0.000000 12 C 2.415017 0.000000 13 H 1.073298 2.706399 0.000000 14 H 1.075245 3.392137 1.808660 0.000000 15 H 2.704603 1.077485 2.555865 3.763604 0.000000 16 H 3.366093 1.078018 3.748370 4.251298 1.793085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5887309 4.0306790 2.4697629 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 231.7455765121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623969037 A.U. after 11 cycles Convg = 0.3700D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087561 0.005366799 0.000890752 2 1 -0.000162460 0.000221822 -0.000041805 3 6 0.022922075 -0.004037733 0.003111222 4 6 -0.022643940 -0.001413558 -0.004371350 5 1 -0.000504974 -0.000104526 0.000539392 6 1 0.000125629 0.000400956 -0.000298449 7 1 0.000783278 -0.000294535 0.001016022 8 1 -0.000349969 -0.000139211 -0.000058260 9 6 0.000087578 0.005366797 -0.000890756 10 1 0.000162459 0.000221821 0.000041804 11 6 0.022643928 -0.001413619 0.004371342 12 6 -0.022922073 -0.004037694 -0.003111229 13 1 -0.000783280 -0.000294536 -0.001016015 14 1 0.000349966 -0.000139215 0.000058262 15 1 0.000504972 -0.000104527 -0.000539385 16 1 -0.000125629 0.000400958 0.000298452 ------------------------------------------------------------------- Cartesian Forces: Max 0.022922075 RMS 0.006824100 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.62859 # 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 -1.412391 0.019209 0.278726 2 1 0 -1.808171 0.007719 1.278998 3 6 0 -0.908190 -1.217217 -0.246625 4 6 0 -1.045557 1.197963 -0.266929 5 1 0 -0.846918 -1.284121 -1.321376 6 1 0 -1.300254 -2.121966 0.191315 7 1 0 -0.790835 1.270350 -1.306330 8 1 0 -1.308235 2.128620 0.202038 9 6 0 1.412391 0.019206 -0.278726 10 1 0 1.808171 0.007715 -1.278998 11 6 0 1.045559 1.197961 0.266929 12 6 0 0.908187 -1.217219 0.246625 13 1 0 0.790838 1.270348 1.306330 14 1 0 1.308240 2.128617 -0.202039 15 1 0 0.846915 -1.284123 1.321376 16 1 0 1.300249 -2.121969 -0.191315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075787 0.000000 3 C 1.434908 2.153593 0.000000 4 C 1.349729 2.094791 2.419169 0.000000 5 H 2.139803 3.058562 1.078573 2.704081 0.000000 6 H 2.145890 2.444707 1.078924 3.361069 1.787661 7 H 2.112839 3.051742 2.706425 1.072603 2.555131 8 H 2.113373 2.430637 3.399406 1.074734 3.765688 9 C 2.879262 3.577521 2.629614 2.726007 2.808961 10 H 3.577521 4.429590 3.153549 3.253419 2.952988 11 C 2.726008 3.253419 3.148644 2.158187 3.502130 12 C 2.629614 3.153549 1.882159 3.148644 2.354464 13 H 2.734143 2.889606 3.389151 2.419242 4.014025 14 H 3.475999 4.050147 4.013621 2.531933 4.188604 15 H 2.808961 2.952988 2.354464 3.502130 3.138983 16 H 3.487693 4.044709 2.387224 4.065768 2.566975 6 7 8 9 10 6 H 0.000000 7 H 3.743028 0.000000 8 H 4.250607 1.810941 0.000000 9 C 3.487693 2.734143 3.475999 0.000000 10 H 4.044709 2.889606 4.050147 1.075787 0.000000 11 C 4.065768 2.419242 2.531933 1.349729 2.094791 12 C 2.387224 3.389151 4.013621 1.434908 2.153593 13 H 4.138082 3.054126 2.522339 2.112839 3.051742 14 H 5.002642 2.522339 2.647492 2.113373 2.430637 15 H 2.566975 4.014025 4.188604 2.139803 3.058562 16 H 2.628502 4.138082 5.002642 2.145890 2.444707 11 12 13 14 15 11 C 0.000000 12 C 2.419169 0.000000 13 H 1.072603 2.706425 0.000000 14 H 1.074734 3.399406 1.810941 0.000000 15 H 2.704081 1.078573 2.555131 3.765688 0.000000 16 H 3.361069 1.078924 3.743028 4.250607 1.787661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849432 4.0266314 2.4667625 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 231.7185175347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.628964533 A.U. after 11 cycles Convg = 0.3451D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057455 0.005670985 0.001298286 2 1 -0.000311244 0.000209817 -0.000060694 3 6 0.029355069 -0.004577656 0.004662897 4 6 -0.029156900 -0.001266918 -0.005799619 5 1 -0.000331755 -0.000130941 0.000518019 6 1 0.000328615 0.000407876 -0.000308559 7 1 0.000851750 -0.000313196 0.001138747 8 1 -0.000907460 0.000000045 -0.000152291 9 6 -0.000057443 0.005670981 -0.001298291 10 1 0.000311244 0.000209816 0.000060694 11 6 0.029156887 -0.001266996 0.005799623 12 6 -0.029355071 -0.004577595 -0.004662890 13 1 -0.000851750 -0.000313196 -0.001138749 14 1 0.000907459 0.000000046 0.000152290 15 1 0.000331755 -0.000130941 -0.000518023 16 1 -0.000328612 0.000407874 0.000308560 ------------------------------------------------------------------- Cartesian Forces: Max 0.029355071 RMS 0.008726178 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94283 # 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 -1.412253 0.023686 0.279716 2 1 0 -1.811641 0.009134 1.278455 3 6 0 -0.885072 -1.220612 -0.242651 4 6 0 -1.068694 1.196876 -0.270984 5 1 0 -0.848894 -1.285422 -1.319724 6 1 0 -1.296942 -2.120396 0.189409 7 1 0 -0.782369 1.267953 -1.301551 8 1 0 -1.318516 2.129388 0.200431 9 6 0 1.412253 0.023683 -0.279716 10 1 0 1.811641 0.009130 -1.278455 11 6 0 1.068696 1.196874 0.270984 12 6 0 0.885069 -1.220614 0.242651 13 1 0 0.782372 1.267952 1.301551 14 1 0 1.318521 2.129385 -0.200432 15 1 0 0.848891 -1.285424 1.319724 16 1 0 1.296937 -2.120399 -0.189409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075734 0.000000 3 C 1.448815 2.164386 0.000000 4 C 1.340775 2.088891 2.424617 0.000000 5 H 2.142275 3.058315 1.079627 2.703695 0.000000 6 H 2.149079 2.446596 1.079779 3.356836 1.781968 7 H 2.108402 3.049666 2.706432 1.071962 2.554306 8 H 2.109278 2.429153 3.406860 1.074348 3.767273 9 C 2.879374 3.580726 2.612919 2.744367 2.812145 10 H 3.580726 4.434632 3.139652 3.274456 2.959056 11 C 2.744367 3.274456 3.150439 2.205032 3.517001 12 C 2.612919 3.139652 1.835462 3.150439 2.334919 13 H 2.721897 2.883411 3.370146 2.429890 4.006473 14 H 3.481614 4.059616 4.009998 2.563854 4.196595 15 H 2.812145 2.959056 2.334919 3.517001 3.138337 16 H 3.486673 4.043858 2.360851 4.075190 2.565033 6 7 8 9 10 6 H 0.000000 7 H 3.737466 0.000000 8 H 4.249853 1.812588 0.000000 9 C 3.486673 2.721897 3.481614 0.000000 10 H 4.043858 2.883411 4.059616 1.075734 0.000000 11 C 4.075190 2.429890 2.563854 1.340775 2.088891 12 C 2.360851 3.370145 4.009998 1.448815 2.164386 13 H 4.128112 3.037196 2.523543 2.108402 3.049666 14 H 5.005323 2.523543 2.667331 2.109278 2.429153 15 H 2.565032 4.006473 4.196595 2.142275 3.058315 16 H 2.621395 4.128112 5.005323 2.149079 2.446596 11 12 13 14 15 11 C 0.000000 12 C 2.424617 0.000000 13 H 1.071962 2.706432 0.000000 14 H 1.074348 3.406860 1.812588 0.000000 15 H 2.703695 1.079627 2.554306 3.767273 0.000000 16 H 3.356836 1.079779 3.737466 4.249853 1.781968 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5804253 4.0204982 2.4626806 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 231.6836927098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.634834695 A.U. after 11 cycles Convg = 0.3002D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271091 0.004810869 0.001673681 2 1 -0.000457331 0.000115716 -0.000085798 3 6 0.031978734 -0.004306683 0.005660996 4 6 -0.032326378 -0.000703744 -0.006685973 5 1 0.000027375 -0.000117500 0.000539725 6 1 0.000593093 0.000347422 -0.000247175 7 1 0.000701718 -0.000260894 0.001106885 8 1 -0.001615802 0.000114823 -0.000308935 9 6 -0.000271080 0.004810867 -0.001673685 10 1 0.000457331 0.000115715 0.000085798 11 6 0.032326369 -0.000703827 0.006685974 12 6 -0.031978736 -0.004306616 -0.005660995 13 1 -0.000701719 -0.000260893 -0.001106884 14 1 0.001615802 0.000114821 0.000308935 15 1 -0.000027375 -0.000117499 -0.000539724 16 1 -0.000593092 0.000347423 0.000247176 ------------------------------------------------------------------- Cartesian Forces: Max 0.032326378 RMS 0.009563427 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25705 # 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 -1.411982 0.026995 0.280927 2 1 0 -1.816111 0.009545 1.277678 3 6 0 -0.862301 -1.223489 -0.238405 4 6 0 -1.092077 1.196460 -0.275382 5 1 0 -0.847487 -1.286335 -1.316980 6 1 0 -1.291199 -2.118920 0.188047 7 1 0 -0.776259 1.266101 -1.296852 8 1 0 -1.334390 2.130083 0.197103 9 6 0 1.411982 0.026992 -0.280927 10 1 0 1.816111 0.009541 -1.277678 11 6 0 1.092080 1.196457 0.275382 12 6 0 0.862298 -1.223491 0.238405 13 1 0 0.776262 1.266099 1.296852 14 1 0 1.334395 2.130080 -0.197103 15 1 0 0.847484 -1.286337 1.316980 16 1 0 1.291194 -2.118923 -0.188047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075703 0.000000 3 C 1.461358 2.174543 0.000000 4 C 1.333966 2.084463 2.431115 0.000000 5 H 2.144014 3.057742 1.080506 2.703520 0.000000 6 H 2.151317 2.448100 1.080561 3.353530 1.776284 7 H 2.104498 3.047692 2.706616 1.071444 2.553509 8 H 2.106188 2.428246 3.414526 1.074062 3.768479 9 C 2.879315 3.584709 2.595742 2.763693 2.811304 10 H 3.584709 4.441045 3.126395 3.297110 2.962363 11 C 2.763693 3.297110 3.152733 2.252528 3.530126 12 C 2.595741 3.126395 1.789298 3.152733 2.312258 13 H 2.712175 2.880919 3.352604 2.442838 3.997949 14 H 3.492000 4.073983 4.009190 2.601065 4.205547 15 H 2.811304 2.962363 2.312258 3.530126 3.132199 16 H 3.483111 4.041544 2.332783 4.084039 2.557664 6 7 8 9 10 6 H 0.000000 7 H 3.732085 0.000000 8 H 4.249233 1.813801 0.000000 9 C 3.483111 2.712175 3.492000 0.000000 10 H 4.041544 2.880919 4.073983 1.075703 0.000000 11 C 4.084039 2.442838 2.601065 1.333966 2.084463 12 C 2.332783 3.352604 4.009190 1.461358 2.174543 13 H 4.118519 3.022849 2.531949 2.104498 3.047692 14 H 5.009600 2.531949 2.697741 2.106188 2.428246 15 H 2.557664 3.997948 4.205547 2.144014 3.057742 16 H 2.609636 4.118519 5.009599 2.151317 2.448100 11 12 13 14 15 11 C 0.000000 12 C 2.431115 0.000000 13 H 1.071444 2.706617 0.000000 14 H 1.074062 3.414526 1.813801 0.000000 15 H 2.703520 1.080506 2.553509 3.768479 0.000000 16 H 3.353530 1.080561 3.732085 4.249233 1.776284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5756030 4.0115313 2.4574137 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 231.6376876884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.640990794 A.U. after 11 cycles Convg = 0.2395D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504909 0.003501495 0.001876273 2 1 -0.000572472 -0.000032229 -0.000120211 3 6 0.031357716 -0.003463256 0.006067931 4 6 -0.032982085 -0.000238391 -0.007039198 5 1 0.000395870 -0.000075666 0.000498422 6 1 0.000832363 0.000249415 -0.000154285 7 1 0.000399872 -0.000143508 0.000990159 8 1 -0.002345475 0.000202150 -0.000479065 9 6 -0.000504902 0.003501494 -0.001876278 10 1 0.000572472 -0.000032231 0.000120211 11 6 0.032982077 -0.000238474 0.007039199 12 6 -0.031357717 -0.003463189 -0.006067927 13 1 -0.000399872 -0.000143508 -0.000990159 14 1 0.002345476 0.000202146 0.000479064 15 1 -0.000395870 -0.000075665 -0.000498424 16 1 -0.000832362 0.000249416 0.000154286 ------------------------------------------------------------------- Cartesian Forces: Max 0.032982085 RMS 0.009561307 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.57127 # 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 -1.411574 0.029254 0.282292 2 1 0 -1.821583 0.008725 1.276584 3 6 0 -0.840380 -1.225738 -0.234048 4 6 0 -1.115851 1.196489 -0.280058 5 1 0 -0.843117 -1.286760 -1.313546 6 1 0 -1.283225 -2.117636 0.187198 7 1 0 -0.772999 1.265107 -1.292386 8 1 0 -1.356684 2.130555 0.191963 9 6 0 1.411574 0.029251 -0.282292 10 1 0 1.821583 0.008721 -1.276584 11 6 0 1.115854 1.196486 0.280058 12 6 0 0.840377 -1.225740 0.234048 13 1 0 0.773002 1.265106 1.292386 14 1 0 1.356689 2.130552 -0.191963 15 1 0 0.843114 -1.286762 1.313546 16 1 0 1.283220 -2.117639 -0.187198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075707 0.000000 3 C 1.472370 2.183728 0.000000 4 C 1.328957 2.081340 2.438275 0.000000 5 H 2.145165 3.056869 1.081224 2.703517 0.000000 6 H 2.152825 2.449082 1.081223 3.351084 1.770955 7 H 2.101124 3.045921 2.707200 1.071011 2.552918 8 H 2.103957 2.427900 3.422390 1.073910 3.769396 9 C 2.879047 3.589403 2.578491 2.783941 2.806955 10 H 3.589403 4.448744 3.113971 3.321502 2.963151 11 C 2.783941 3.321502 3.155681 2.300921 3.541702 12 C 2.578491 3.113971 1.744722 3.155681 2.287558 13 H 2.705548 2.882814 3.337260 2.458670 3.989328 14 H 3.507655 4.093921 4.011678 2.644558 4.216054 15 H 2.806955 2.963151 2.287558 3.541702 3.121695 16 H 3.477281 4.037807 2.303770 4.092384 2.545648 6 7 8 9 10 6 H 0.000000 7 H 3.727258 0.000000 8 H 4.248829 1.814657 0.000000 9 C 3.477281 2.705548 3.507655 0.000000 10 H 4.037807 2.882813 4.093921 1.075707 0.000000 11 C 4.092384 2.458670 2.644558 1.328957 2.081340 12 C 2.303770 3.337260 4.011678 1.472370 2.183728 13 H 4.110043 3.011838 2.548626 2.101124 3.045921 14 H 5.015975 2.548626 2.740400 2.103957 2.427900 15 H 2.545648 3.989328 4.216054 2.145165 3.056869 16 H 2.593610 4.110043 5.015975 2.152825 2.449082 11 12 13 14 15 11 C 0.000000 12 C 2.438275 0.000000 13 H 1.071011 2.707200 0.000000 14 H 1.073910 3.422390 1.814657 0.000000 15 H 2.703517 1.081224 2.552919 3.769396 0.000000 16 H 3.351084 1.081223 3.727258 4.248829 1.770955 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5711794 3.9985030 2.4507673 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 231.5756416997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.647001031 A.U. after 11 cycles Convg = 0.1854D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000653373 0.002195627 0.001892592 2 1 -0.000643526 -0.000189868 -0.000165316 3 6 0.028232964 -0.002315408 0.005829718 4 6 -0.032020384 -0.000028888 -0.006890493 5 1 0.000653357 -0.000019944 0.000403573 6 1 0.000952056 0.000132489 -0.000065040 7 1 0.000053493 0.000008579 0.000795437 8 1 -0.002969681 0.000217424 -0.000630841 9 6 -0.000653369 0.002195627 -0.001892596 10 1 0.000643525 -0.000189870 0.000165316 11 6 0.032020378 -0.000028968 0.006890493 12 6 -0.028232963 -0.002315347 -0.005829716 13 1 -0.000053493 0.000008578 -0.000795436 14 1 0.002969682 0.000217419 0.000630840 15 1 -0.000653356 -0.000019942 -0.000403573 16 1 -0.000952055 0.000132491 0.000065041 ------------------------------------------------------------------- Cartesian Forces: Max 0.032020384 RMS 0.008967433 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.88547 # 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 -1.411089 0.030617 0.283739 2 1 0 -1.828050 0.006531 1.275090 3 6 0 -0.819985 -1.227269 -0.229828 4 6 0 -1.140287 1.196728 -0.284953 5 1 0 -0.836558 -1.286593 -1.309859 6 1 0 -1.273765 -2.116572 0.186687 7 1 0 -0.772908 1.265247 -1.288317 8 1 0 -1.386008 2.130531 0.185041 9 6 0 1.411089 0.030614 -0.283739 10 1 0 1.828050 0.006527 -1.275090 11 6 0 1.140290 1.196725 0.284953 12 6 0 0.819982 -1.227271 0.229828 13 1 0 0.772911 1.265246 1.288317 14 1 0 1.386013 2.130528 -0.185041 15 1 0 0.836555 -1.286595 1.309859 16 1 0 1.273760 -2.116574 -0.186687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075739 0.000000 3 C 1.481700 2.191629 0.000000 4 C 1.325352 2.079260 2.445689 0.000000 5 H 2.145852 3.055681 1.081785 2.703620 0.000000 6 H 2.153763 2.449371 1.081785 3.349360 1.766257 7 H 2.098320 3.044462 2.708367 1.070701 2.552725 8 H 2.102382 2.427959 3.430353 1.073900 3.770060 9 C 2.878667 3.594795 2.561810 2.805235 2.799978 10 H 3.594795 4.457633 3.102727 3.347831 2.962010 11 C 2.805235 3.347831 3.159656 2.350707 3.552213 12 C 2.561810 3.102727 1.703167 3.159656 2.262362 13 H 2.702470 2.889556 3.324863 2.477943 3.981556 14 H 3.528903 4.119896 4.017864 2.695210 4.228682 15 H 2.799977 2.962010 2.262362 3.552213 3.108412 16 H 3.469892 4.033063 2.275191 4.100640 2.530578 6 7 8 9 10 6 H 0.000000 7 H 3.723331 0.000000 8 H 4.248586 1.815321 0.000000 9 C 3.469892 2.702470 3.528903 0.000000 10 H 4.033063 2.889556 4.119896 1.075739 0.000000 11 C 4.100640 2.477943 2.695210 1.325352 2.079260 12 C 2.275191 3.324863 4.017864 1.481700 2.191629 13 H 4.103554 3.004763 2.574270 2.098320 3.044462 14 H 5.024983 2.574270 2.796615 2.102382 2.427959 15 H 2.530578 3.981556 4.228681 2.145852 3.055681 16 H 2.574741 4.103554 5.024982 2.153763 2.449371 11 12 13 14 15 11 C 0.000000 12 C 2.445689 0.000000 13 H 1.070701 2.708367 0.000000 14 H 1.073900 3.430353 1.815321 0.000000 15 H 2.703620 1.081785 2.552725 3.770060 0.000000 16 H 3.349360 1.081785 3.723331 4.248586 1.766257 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5678408 3.9795753 2.4423232 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 231.4841665551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.652576337 A.U. after 11 cycles Convg = 0.1617D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000599042 0.001136290 0.001741399 2 1 -0.000670427 -0.000324801 -0.000212259 3 6 0.023359557 -0.001127934 0.005013347 4 6 -0.030100856 -0.000063299 -0.006369124 5 1 0.000741640 0.000043072 0.000262818 6 1 0.000921256 0.000036883 -0.000012355 7 1 -0.000283081 0.000162360 0.000587095 8 1 -0.003401092 0.000137444 -0.000746727 9 6 -0.000599041 0.001136290 -0.001741402 10 1 0.000670427 -0.000324803 0.000212259 11 6 0.030100851 -0.000063374 0.006369125 12 6 -0.023359555 -0.001127884 -0.005013343 13 1 0.000283082 0.000162358 -0.000587095 14 1 0.003401092 0.000137438 0.000746726 15 1 -0.000741640 0.000043074 -0.000262819 16 1 -0.000921256 0.000036885 0.000012355 ------------------------------------------------------------------- Cartesian Forces: Max 0.030100856 RMS 0.008005349 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 2.19962 # 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 -1.410706 0.031250 0.285188 2 1 0 -1.835469 0.002918 1.273157 3 6 0 -0.801962 -1.228026 -0.226077 4 6 0 -1.165707 1.196952 -0.290001 5 1 0 -0.828965 -1.285674 -1.306437 6 1 0 -1.263933 -2.115665 0.186196 7 1 0 -0.776342 1.266728 -1.284741 8 1 0 -1.422583 2.129623 0.176529 9 6 0 1.410706 0.031247 -0.285188 10 1 0 1.835469 0.002914 -1.273157 11 6 0 1.165710 1.196949 0.290001 12 6 0 0.801960 -1.228028 0.226077 13 1 0 0.776345 1.266727 1.284741 14 1 0 1.422588 2.129619 -0.176529 15 1 0 0.828962 -1.285675 1.306437 16 1 0 1.263928 -2.115667 -0.186196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075783 0.000000 3 C 1.489207 2.197968 0.000000 4 C 1.322773 2.077922 2.452940 0.000000 5 H 2.146155 3.054149 1.082234 2.703695 0.000000 6 H 2.154202 2.448781 1.082260 3.348110 1.762395 7 H 2.096068 3.043322 2.710208 1.070505 2.553037 8 H 2.101217 2.428156 3.438178 1.074016 3.770387 9 C 2.878489 3.600957 2.546599 2.827861 2.791659 10 H 3.600957 4.467605 3.093159 3.376297 2.959860 11 C 2.827861 3.376297 3.165214 2.402479 3.562409 12 C 2.546599 3.093159 1.666436 3.165214 2.238713 13 H 2.703461 2.901537 3.316235 2.501249 3.975672 14 H 3.555825 4.152033 4.028010 2.753546 4.243867 15 H 2.791659 2.959860 2.238713 3.562409 3.094484 16 H 3.461955 4.027950 2.248867 4.109422 2.514763 6 7 8 9 10 6 H 0.000000 7 H 3.720482 0.000000 8 H 4.248262 1.815909 0.000000 9 C 3.461955 2.703461 3.555825 0.000000 10 H 4.027950 2.901537 4.152033 1.075783 0.000000 11 C 4.109422 2.501249 2.753546 1.322773 2.077922 12 C 2.248867 3.316235 4.028010 1.489207 2.197968 13 H 4.100013 3.002179 2.609216 2.096068 3.043322 14 H 5.037003 2.609216 2.866993 2.101217 2.428156 15 H 2.514763 3.975672 4.243867 2.146155 3.054149 16 H 2.555144 4.100013 5.037003 2.154202 2.448781 11 12 13 14 15 11 C 0.000000 12 C 2.452940 0.000000 13 H 1.070505 2.710208 0.000000 14 H 1.074016 3.438178 1.815909 0.000000 15 H 2.703695 1.082234 2.553037 3.770387 0.000000 16 H 3.348110 1.082260 3.720482 4.248262 1.762395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5662305 3.9524540 2.4314697 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 231.3409405984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657552334 A.U. after 11 cycles Convg = 0.1701D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247249 0.000380954 0.001477042 2 1 -0.000658661 -0.000416614 -0.000248363 3 6 0.017594478 -0.000090489 0.003788792 4 6 -0.027662608 -0.000221473 -0.005592938 5 1 0.000681548 0.000107407 0.000118260 6 1 0.000756495 -0.000017900 -0.000006217 7 1 -0.000571657 0.000291411 0.000388422 8 1 -0.003594851 -0.000033277 -0.000818859 9 6 -0.000247248 0.000380953 -0.001477045 10 1 0.000658660 -0.000416615 0.000248362 11 6 0.027662604 -0.000221542 0.005592937 12 6 -0.017594474 -0.000090452 -0.003788791 13 1 0.000571657 0.000291409 -0.000388421 14 1 0.003594851 -0.000033284 0.000818858 15 1 -0.000681547 0.000107409 -0.000118260 16 1 -0.000756495 -0.000017898 0.000006218 ------------------------------------------------------------------- Cartesian Forces: Max 0.027662608 RMS 0.006888261 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51366 # 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 -1.410752 0.031301 0.286553 2 1 0 -1.843770 -0.002031 1.270821 3 6 0 -0.787234 -1.227987 -0.223145 4 6 0 -1.192292 1.196991 -0.295098 5 1 0 -0.821493 -1.283830 -1.303722 6 1 0 -1.255042 -2.114803 0.185332 7 1 0 -0.783580 1.269627 -1.281750 8 1 0 -1.466008 2.127407 0.166787 9 6 0 1.410752 0.031298 -0.286553 10 1 0 1.843770 -0.002035 -1.270821 11 6 0 1.192295 1.196989 0.295098 12 6 0 0.787231 -1.227989 0.223145 13 1 0 0.783583 1.269625 1.281750 14 1 0 1.466013 2.127404 -0.166787 15 1 0 0.821490 -1.283832 1.303722 16 1 0 1.255037 -2.114806 -0.185332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.494782 2.202538 0.000000 4 C 1.320937 2.077061 2.459628 0.000000 5 H 2.146106 3.052267 1.082562 2.703570 0.000000 6 H 2.154126 2.447181 1.082655 3.347049 1.759478 7 H 2.094366 3.042488 2.712698 1.070422 2.553833 8 H 2.100252 2.428189 3.445497 1.074212 3.770191 9 C 2.879120 3.608107 2.533961 2.852148 2.783363 10 H 3.608107 4.478605 3.085898 3.406960 2.957653 11 C 2.852148 3.406960 3.172951 2.456539 3.572958 12 C 2.533961 3.085898 1.636494 3.172950 2.218656 13 H 2.709052 2.918940 3.312135 2.528993 3.972539 14 H 3.588166 4.189973 4.042146 2.819347 4.261669 15 H 2.783363 2.957653 2.218656 3.572958 3.081908 16 H 3.454690 4.023283 2.226825 4.119402 2.500659 6 7 8 9 10 6 H 0.000000 7 H 3.718733 0.000000 8 H 4.247494 1.816522 0.000000 9 C 3.454690 2.709052 3.588166 0.000000 10 H 4.023283 2.918940 4.189973 1.075825 0.000000 11 C 4.119402 2.528993 2.819347 1.320937 2.077061 12 C 2.226825 3.312135 4.042146 1.494782 2.202538 13 H 4.100302 3.004584 2.653222 2.094366 3.042488 14 H 5.052173 2.653223 2.950935 2.100252 2.428189 15 H 2.500659 3.972539 4.261669 2.146106 3.052267 16 H 2.537299 4.100302 5.052173 2.154126 2.447181 11 12 13 14 15 11 C 0.000000 12 C 2.459628 0.000000 13 H 1.070422 2.712698 0.000000 14 H 1.074212 3.445497 1.816522 0.000000 15 H 2.703570 1.082562 2.553833 3.770191 0.000000 16 H 3.347049 1.082655 3.718733 4.247494 1.759478 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668646 3.9150224 2.4175618 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 231.1182659925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.661883884 A.U. after 11 cycles Convg = 0.1846D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417625 -0.000072568 0.001144719 2 1 -0.000618898 -0.000458206 -0.000262824 3 6 0.011996910 0.000676564 0.002464039 4 6 -0.024999022 -0.000399200 -0.004676440 5 1 0.000527822 0.000165925 -0.000019634 6 1 0.000520531 -0.000032269 -0.000039658 7 1 -0.000799475 0.000377972 0.000218430 8 1 -0.003540583 -0.000258193 -0.000843160 9 6 0.000417624 -0.000072571 -0.001144722 10 1 0.000618897 -0.000458208 0.000262824 11 6 0.024999017 -0.000399261 0.004676443 12 6 -0.011996905 0.000676589 -0.002464036 13 1 0.000799476 0.000377969 -0.000218431 14 1 0.003540582 -0.000258201 0.000843160 15 1 -0.000527822 0.000165926 0.000019633 16 1 -0.000520530 -0.000032268 0.000039659 ------------------------------------------------------------------- Cartesian Forces: Max 0.024999022 RMS 0.005824910 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 2.82757 # 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 -1.411667 0.030938 0.287731 2 1 0 -1.852732 -0.008063 1.268233 3 6 0 -0.776284 -1.227203 -0.221266 4 6 0 -1.219876 1.196718 -0.300074 5 1 0 -0.815152 -1.280935 -1.302071 6 1 0 -1.248197 -2.113878 0.183707 7 1 0 -0.794778 1.273857 -1.279394 8 1 0 -1.514516 2.123612 0.156497 9 6 0 1.411667 0.030935 -0.287731 10 1 0 1.852732 -0.008067 -1.268233 11 6 0 1.219879 1.196715 0.300074 12 6 0 0.776281 -1.227204 0.221266 13 1 0 0.794781 1.273855 1.279394 14 1 0 1.514521 2.123609 -0.156497 15 1 0 0.815149 -1.280937 1.302071 16 1 0 1.248192 -2.113881 -0.183707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.498568 2.205369 0.000000 4 C 1.319598 2.076437 2.465436 0.000000 5 H 2.145766 3.050121 1.082837 2.703065 0.000000 6 H 2.153551 2.444610 1.083004 3.345876 1.757515 7 H 2.093150 3.041873 2.715746 1.070386 2.554974 8 H 2.099306 2.427835 3.451906 1.074432 3.769280 9 C 2.881383 3.616468 2.524769 2.878232 2.776438 10 H 3.616468 4.490448 3.081259 3.439441 2.956170 11 C 2.878232 3.439441 3.183055 2.512485 3.584266 12 C 2.524769 3.081259 1.614402 3.183055 2.203656 13 H 2.719678 2.941557 3.312932 2.561154 3.972757 14 H 3.624801 4.232289 4.059547 2.890790 4.281429 15 H 2.776438 2.956170 2.203656 3.584266 3.072366 16 H 3.449253 4.019742 2.210455 4.130976 2.490366 6 7 8 9 10 6 H 0.000000 7 H 3.717930 0.000000 8 H 4.245938 1.817110 0.000000 9 C 3.449253 2.719678 3.624801 0.000000 10 H 4.019742 2.941557 4.232289 1.075846 0.000000 11 C 4.130976 2.561154 2.890790 1.319598 2.076437 12 C 2.210455 3.312932 4.059547 1.498568 2.205369 13 H 4.105000 3.012323 2.704780 2.093150 3.041873 14 H 5.069975 2.704780 3.045165 2.099306 2.427835 15 H 2.490366 3.972757 4.281429 2.145766 3.050121 16 H 2.523281 4.105000 5.069974 2.153551 2.444610 11 12 13 14 15 11 C 0.000000 12 C 2.465436 0.000000 13 H 1.070386 2.715746 0.000000 14 H 1.074432 3.451906 1.817110 0.000000 15 H 2.703065 1.082837 2.554974 3.769280 0.000000 16 H 3.345876 1.083004 3.717930 4.245938 1.757515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5700519 3.8667460 2.4003753 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 230.7988073686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665625141 A.U. after 11 cycles Convg = 0.1813D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001271354 -0.000335592 0.000809552 2 1 -0.000567297 -0.000451285 -0.000245502 3 6 0.007507286 0.001136074 0.001318969 4 6 -0.022337821 -0.000474143 -0.003710034 5 1 0.000372781 0.000209932 -0.000095334 6 1 0.000313859 -0.000007998 -0.000098074 7 1 -0.000940064 0.000406085 0.000048706 8 1 -0.003287686 -0.000483047 -0.000819863 9 6 0.001271354 -0.000335596 -0.000809554 10 1 0.000567296 -0.000451287 0.000245502 11 6 0.022337819 -0.000474198 0.003710032 12 6 -0.007507280 0.001136090 -0.001318969 13 1 0.000940063 0.000406082 -0.000048703 14 1 0.003287684 -0.000483054 0.000819863 15 1 -0.000372780 0.000209933 0.000095335 16 1 -0.000313859 -0.000007997 0.000098074 ------------------------------------------------------------------- Cartesian Forces: Max 0.022337821 RMS 0.004951401 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 = 0.31385 NET REACTION COORDINATE UP TO THIS POINT = 3.14142 # 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 -1.413833 0.030280 0.288650 2 1 0 -1.862120 -0.014808 1.265606 3 6 0 -0.768743 -1.225780 -0.220403 4 6 0 -1.248024 1.196116 -0.304744 5 1 0 -0.810067 -1.277012 -1.301446 6 1 0 -1.243487 -2.112845 0.181138 7 1 0 -0.809581 1.279040 -1.277730 8 1 0 -1.565657 2.118255 0.146344 9 6 0 1.413833 0.030277 -0.288650 10 1 0 1.862120 -0.014812 -1.265606 11 6 0 1.248027 1.196114 0.304744 12 6 0 0.768741 -1.225781 0.220403 13 1 0 0.809584 1.279038 1.277730 14 1 0 1.565662 2.118251 -0.146344 15 1 0 0.810064 -1.277014 1.301446 16 1 0 1.243482 -2.112848 -0.181138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.500987 2.206841 0.000000 4 C 1.318629 2.075922 2.470305 0.000000 5 H 2.145215 3.047906 1.083044 2.702144 0.000000 6 H 2.152571 2.441421 1.083283 3.344447 1.756281 7 H 2.092383 3.041453 2.719142 1.070425 2.556162 8 H 2.098318 2.427054 3.457187 1.074574 3.767605 9 C 2.885995 3.626239 2.519122 2.906015 2.771370 10 H 3.626239 4.502998 3.079015 3.473125 2.955505 11 C 2.906015 3.473125 3.195107 2.569387 3.596101 12 C 2.519122 3.079015 1.599427 3.195107 2.193463 13 H 2.735189 2.968532 3.318077 2.597085 3.976029 14 H 3.664182 4.277058 4.078906 2.965173 4.301878 15 H 2.771369 2.955505 2.193463 3.596101 3.065920 16 H 3.446015 4.017412 2.199428 4.143926 2.484104 6 7 8 9 10 6 H 0.000000 7 H 3.717721 0.000000 8 H 4.243490 1.817668 0.000000 9 C 3.446015 2.735189 3.664182 0.000000 10 H 4.017412 2.968532 4.277058 1.075843 0.000000 11 C 4.143926 2.597085 2.965173 1.318629 2.075922 12 C 2.199428 3.318077 4.078906 1.500987 2.206841 13 H 4.113695 3.025239 2.761537 2.092383 3.041453 14 H 5.089276 2.761537 3.144968 2.098318 2.427054 15 H 2.484104 3.976029 4.301878 2.145215 3.047906 16 H 2.513217 4.113695 5.089276 2.152571 2.441421 11 12 13 14 15 11 C 0.000000 12 C 2.470305 0.000000 13 H 1.070425 2.719142 0.000000 14 H 1.074574 3.457187 1.817668 0.000000 15 H 2.702144 1.083044 2.556162 3.767605 0.000000 16 H 3.344447 1.083283 3.717722 4.243490 1.756281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5757722 3.8093902 2.3803431 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 230.3891180754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.668875246 A.U. after 10 cycles Convg = 0.9533D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002096254 -0.000468607 0.000497359 2 1 -0.000519852 -0.000414657 -0.000201387 3 6 0.004519749 0.001374687 0.000502770 4 6 -0.019821111 -0.000490235 -0.002820950 5 1 0.000251717 0.000233767 -0.000133666 6 1 0.000174007 0.000015866 -0.000156916 7 1 -0.001009384 0.000380745 -0.000088248 8 1 -0.002924401 -0.000631539 -0.000744793 9 6 0.002096253 -0.000468613 -0.000497361 10 1 0.000519851 -0.000414659 0.000201387 11 6 0.019821105 -0.000490282 0.002820955 12 6 -0.004519744 0.001374697 -0.000502767 13 1 0.001009387 0.000380742 0.000088244 14 1 0.002924399 -0.000631545 0.000744793 15 1 -0.000251717 0.000233767 0.000133664 16 1 -0.000174006 0.000015866 0.000156916 ------------------------------------------------------------------- Cartesian Forces: Max 0.019821111 RMS 0.004281050 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 3.45537 # 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 -1.417418 0.029423 0.289281 2 1 0 -1.871806 -0.021986 1.263098 3 6 0 -0.763579 -1.223837 -0.220365 4 6 0 -1.276382 1.195216 -0.308974 5 1 0 -0.805969 -1.272168 -1.301701 6 1 0 -1.240367 -2.111746 0.177527 7 1 0 -0.827497 1.284687 -1.276690 8 1 0 -1.617254 2.111611 0.136888 9 6 0 1.417418 0.029420 -0.289281 10 1 0 1.871806 -0.021990 -1.263098 11 6 0 1.276385 1.195213 0.308974 12 6 0 0.763576 -1.223838 0.220365 13 1 0 0.827500 1.284685 1.276690 14 1 0 1.617259 2.111608 -0.136888 15 1 0 0.805966 -1.272170 1.301701 16 1 0 1.240362 -2.111749 -0.177527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.502633 2.207550 0.000000 4 C 1.317905 2.075457 2.474396 0.000000 5 H 2.144583 3.045843 1.083246 2.700886 0.000000 6 H 2.151382 2.438089 1.083525 3.342750 1.755479 7 H 2.091879 3.041135 2.722609 1.070503 2.557069 8 H 2.097299 2.425980 3.461445 1.074600 3.765327 9 C 2.893272 3.637515 2.516376 2.935307 2.768136 10 H 3.637515 4.516226 3.078471 3.507568 2.955489 11 C 2.935307 3.507568 3.208342 2.626496 3.608109 12 C 2.516376 3.078471 1.589480 3.208342 2.186891 13 H 2.755053 2.998970 3.326468 2.636030 3.981686 14 H 3.704912 4.322702 4.098847 3.040156 4.321893 15 H 2.768136 2.955489 2.186891 3.608108 3.062032 16 H 3.444753 4.015981 2.192260 4.157800 2.481156 6 7 8 9 10 6 H 0.000000 7 H 3.717656 0.000000 8 H 4.240335 1.818165 0.000000 9 C 3.444753 2.755052 3.704912 0.000000 10 H 4.015981 2.998970 4.322702 1.075840 0.000000 11 C 4.157800 2.636030 3.040156 1.317905 2.075457 12 C 2.192260 3.326468 4.098847 1.502633 2.207550 13 H 4.125528 3.042822 2.821308 2.091879 3.041135 14 H 5.108972 2.821308 3.246079 2.097299 2.425980 15 H 2.481156 3.981686 4.321893 2.144583 3.045843 16 H 2.506009 4.125528 5.108972 2.151382 2.438089 11 12 13 14 15 11 C 0.000000 12 C 2.474396 0.000000 13 H 1.070503 2.722609 0.000000 14 H 1.074600 3.461445 1.818165 0.000000 15 H 2.700886 1.083246 2.557069 3.765327 0.000000 16 H 3.342750 1.083525 3.717656 4.240335 1.755479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5838262 3.7458142 2.3582486 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 229.9123816523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.671723800 A.U. after 10 cycles Convg = 0.8815D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002711502 -0.000579908 0.000255625 2 1 -0.000473713 -0.000368334 -0.000152145 3 6 0.002703970 0.001494618 -0.000043419 4 6 -0.017524508 -0.000474392 -0.002070401 5 1 0.000196134 0.000242835 -0.000119806 6 1 0.000114647 0.000036863 -0.000204415 7 1 -0.001006856 0.000327053 -0.000204246 8 1 -0.002539658 -0.000678709 -0.000631631 9 6 0.002711501 -0.000579914 -0.000255625 10 1 0.000473711 -0.000368335 0.000152145 11 6 0.017524511 -0.000474436 0.002070392 12 6 -0.002703964 0.001494623 0.000043417 13 1 0.001006851 0.000327051 0.000204254 14 1 0.002539656 -0.000678715 0.000631631 15 1 -0.000196132 0.000242835 0.000119808 16 1 -0.000114648 0.000036864 0.000204416 ------------------------------------------------------------------- Cartesian Forces: Max 0.017524511 RMS 0.003752468 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 3.76948 # 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 -1.422355 0.028356 0.289652 2 1 0 -1.881735 -0.029477 1.260780 3 6 0 -0.760010 -1.221422 -0.220991 4 6 0 -1.304755 1.194088 -0.312720 5 1 0 -0.802099 -1.266508 -1.302556 6 1 0 -1.237914 -2.110668 0.172921 7 1 0 -0.847815 1.290382 -1.276230 8 1 0 -1.668237 2.104037 0.128332 9 6 0 1.422355 0.028353 -0.289652 10 1 0 1.881735 -0.029481 -1.260780 11 6 0 1.304757 1.194085 0.312720 12 6 0 0.760007 -1.221423 0.220991 13 1 0 0.847818 1.290381 1.276230 14 1 0 1.668242 2.104034 -0.128332 15 1 0 0.802096 -1.266509 1.302556 16 1 0 1.237909 -2.110671 -0.172921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.503795 2.207859 0.000000 4 C 1.317427 2.075071 2.477872 0.000000 5 H 2.143948 3.044100 1.083322 2.699439 0.000000 6 H 2.150132 2.435015 1.083660 3.340917 1.754871 7 H 2.091601 3.040960 2.725876 1.070709 2.557434 8 H 2.096410 2.424851 3.464907 1.074548 3.762740 9 C 2.903096 3.650231 2.515823 2.965906 2.766014 10 H 3.650231 4.530117 3.079074 3.542549 2.955493 11 C 2.965906 3.542549 3.222232 2.683417 3.619734 12 C 2.515823 3.079074 1.582971 3.222232 2.182522 13 H 2.778440 3.031950 3.337054 2.677238 3.988739 14 H 3.746323 4.368505 4.118694 3.114596 4.340729 15 H 2.766014 2.955493 2.182522 3.619734 3.059419 16 H 3.444766 4.014853 2.187408 4.172064 2.479984 6 7 8 9 10 6 H 0.000000 7 H 3.717440 0.000000 8 H 4.236852 1.818769 0.000000 9 C 3.444766 2.778440 3.746323 0.000000 10 H 4.014853 3.031950 4.368504 1.075855 0.000000 11 C 4.172064 2.677238 3.114596 1.317427 2.075070 12 C 2.187408 3.337054 4.118694 1.503795 2.207859 13 H 4.139409 3.064347 2.882748 2.091601 3.040960 14 H 5.128373 2.882748 3.346336 2.096410 2.424851 15 H 2.479984 3.988739 4.340729 2.143948 3.044100 16 H 2.499861 4.139409 5.128373 2.150132 2.435015 11 12 13 14 15 11 C 0.000000 12 C 2.477872 0.000000 13 H 1.070709 2.725876 0.000000 14 H 1.074548 3.464907 1.818769 0.000000 15 H 2.699439 1.083322 2.557434 3.762740 0.000000 16 H 3.340917 1.083660 3.717440 4.236852 1.754871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5939786 3.6784634 2.3347838 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 229.3912108915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674232656 A.U. after 10 cycles Convg = 0.8176D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003086483 -0.000607086 0.000051588 2 1 -0.000425572 -0.000329009 -0.000112582 3 6 0.001800445 0.001586018 -0.000342882 4 6 -0.015444702 -0.000524517 -0.001500964 5 1 0.000148272 0.000242737 -0.000154585 6 1 0.000060416 0.000017668 -0.000230476 7 1 -0.000992751 0.000271213 -0.000233695 8 1 -0.002162863 -0.000657000 -0.000505476 9 6 0.003086482 -0.000607096 -0.000051592 10 1 0.000425573 -0.000329011 0.000112581 11 6 0.015444687 -0.000524550 0.001500982 12 6 -0.001800440 0.001586022 0.000342887 13 1 0.000992762 0.000271210 0.000233679 14 1 0.002162861 -0.000657005 0.000505476 15 1 -0.000148273 0.000242737 0.000154581 16 1 -0.000060414 0.000017667 0.000230475 ------------------------------------------------------------------- Cartesian Forces: Max 0.015444702 RMS 0.003315253 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.08371 # 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 -1.428468 0.027153 0.289776 2 1 0 -1.891687 -0.037302 1.258695 3 6 0 -0.757106 -1.218597 -0.222165 4 6 0 -1.333078 1.192706 -0.315944 5 1 0 -0.798442 -1.260008 -1.304103 6 1 0 -1.236050 -2.109637 0.167118 7 1 0 -0.870374 1.296031 -1.276115 8 1 0 -1.717525 2.095795 0.121089 9 6 0 1.428468 0.027150 -0.289776 10 1 0 1.891687 -0.037307 -1.258695 11 6 0 1.333081 1.192703 0.315944 12 6 0 0.757103 -1.218598 0.222165 13 1 0 0.870377 1.296029 1.276115 14 1 0 1.717530 2.095791 -0.121089 15 1 0 0.798439 -1.260010 1.304103 16 1 0 1.236045 -2.109640 -0.167118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075886 0.000000 3 C 1.504893 2.208093 0.000000 4 C 1.317008 2.074717 2.480911 0.000000 5 H 2.143401 3.042717 1.083519 2.697795 0.000000 6 H 2.148940 2.432277 1.083920 3.338897 1.754383 7 H 2.091300 3.040743 2.728918 1.070840 2.557204 8 H 2.095540 2.423754 3.467769 1.074415 3.759960 9 C 2.915127 3.664062 2.516583 2.997556 2.764916 10 H 3.664062 4.544356 3.079926 3.577824 2.955310 11 C 2.997556 3.577824 3.236172 2.740016 3.630941 12 C 2.516583 3.079926 1.578055 3.236172 2.179662 13 H 2.804923 3.067095 3.349162 2.720393 3.996974 14 H 3.787529 4.413654 4.137536 3.187435 4.357869 15 H 2.764916 2.955310 2.179662 3.630941 3.058229 16 H 3.445906 4.013756 2.183951 4.186650 2.480675 6 7 8 9 10 6 H 0.000000 7 H 3.716882 0.000000 8 H 4.233154 1.819194 0.000000 9 C 3.445906 2.804923 3.787529 0.000000 10 H 4.013756 3.067095 4.413654 1.075886 0.000000 11 C 4.186650 2.720393 3.187435 1.317008 2.074717 12 C 2.183951 3.349161 4.137536 1.504893 2.208093 13 H 4.155174 3.089350 2.944647 2.091300 3.040743 14 H 5.147070 2.944647 3.443582 2.095540 2.423754 15 H 2.480675 3.996974 4.357869 2.143401 3.042717 16 H 2.494588 4.155174 5.147070 2.148940 2.432277 11 12 13 14 15 11 C 0.000000 12 C 2.480911 0.000000 13 H 1.070840 2.728918 0.000000 14 H 1.074415 3.467769 1.819194 0.000000 15 H 2.697795 1.083519 2.557204 3.759960 0.000000 16 H 3.338897 1.083920 3.716882 4.233154 1.754383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6061471 3.6094490 2.3106281 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 228.8491542878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676445364 A.U. after 10 cycles Convg = 0.7651D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003169522 -0.000753463 -0.000055898 2 1 -0.000367127 -0.000289843 -0.000080698 3 6 0.001078244 0.001604502 -0.000598425 4 6 -0.013597585 -0.000509180 -0.001034283 5 1 0.000184503 0.000243920 -0.000094504 6 1 0.000106389 0.000060625 -0.000263777 7 1 -0.000904532 0.000217341 -0.000310268 8 1 -0.001861248 -0.000573879 -0.000376198 9 6 0.003169521 -0.000753466 0.000055903 10 1 0.000367123 -0.000289842 0.000080698 11 6 0.013597608 -0.000509221 0.001034243 12 6 -0.001078237 0.001604501 0.000598417 13 1 0.000904509 0.000217341 0.000310302 14 1 0.001861247 -0.000573883 0.000376198 15 1 -0.000184500 0.000243920 0.000094511 16 1 -0.000106392 0.000060628 0.000263778 ------------------------------------------------------------------- Cartesian Forces: Max 0.013597608 RMS 0.002931471 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39798 # 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 -1.435446 0.025621 0.289720 2 1 0 -1.901477 -0.045438 1.256859 3 6 0 -0.755180 -1.215279 -0.223921 4 6 0 -1.361251 1.191191 -0.318739 5 1 0 -0.793799 -1.252709 -1.305953 6 1 0 -1.233445 -2.108711 0.160434 7 1 0 -0.894160 1.301349 -1.276508 8 1 0 -1.765805 2.087134 0.114719 9 6 0 1.435446 0.025618 -0.289720 10 1 0 1.901477 -0.045442 -1.256859 11 6 0 1.361254 1.191188 0.318738 12 6 0 0.755178 -1.215281 0.223921 13 1 0 0.894163 1.301347 1.276508 14 1 0 1.765810 2.087130 -0.114719 15 1 0 0.793797 -1.252711 1.305953 16 1 0 1.233440 -2.108714 -0.160434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075915 0.000000 3 C 1.505464 2.207993 0.000000 4 C 1.316920 2.074513 2.483427 0.000000 5 H 2.142898 3.041786 1.083368 2.696153 0.000000 6 H 2.147765 2.430127 1.083829 3.336959 1.753943 7 H 2.091301 3.040801 2.731423 1.071275 2.556199 8 H 2.095136 2.422964 3.470154 1.074366 3.757346 9 C 2.928783 3.678588 2.518531 3.030003 2.763401 10 H 3.678588 4.558645 3.081122 3.613132 2.953713 11 C 3.030003 3.613132 3.250362 2.796141 3.640949 12 C 2.518531 3.081122 1.575355 3.250362 2.177440 13 H 2.833426 3.103195 3.362295 2.764749 4.005187 14 H 3.829024 4.458482 4.156107 3.259270 4.373232 15 H 2.763401 2.953713 2.177440 3.640949 3.056552 16 H 3.446880 4.011675 2.181025 4.200816 2.480859 6 7 8 9 10 6 H 0.000000 7 H 3.715969 0.000000 8 H 4.229730 1.820092 0.000000 9 C 3.446880 2.833426 3.829024 0.000000 10 H 4.011675 3.103195 4.458482 1.075915 0.000000 11 C 4.200816 2.764749 3.259270 1.316920 2.074513 12 C 2.181025 3.362295 4.156107 1.505464 2.207993 13 H 4.171431 3.117048 3.007099 2.091301 3.040801 14 H 5.164912 3.007099 3.539060 2.095136 2.422964 15 H 2.480859 4.005187 4.373232 2.142898 3.041786 16 H 2.487665 4.171431 5.164912 2.147765 2.430127 11 12 13 14 15 11 C 0.000000 12 C 2.483427 0.000000 13 H 1.071275 2.731423 0.000000 14 H 1.074366 3.470154 1.820092 0.000000 15 H 2.696153 1.083368 2.556199 3.757346 0.000000 16 H 3.336959 1.083829 3.715969 4.229730 1.753943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201517 3.5397328 2.2860854 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 228.2940430424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678395409 A.U. after 10 cycles Convg = 0.7168D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003178239 -0.000556682 -0.000243416 2 1 -0.000319922 -0.000269514 -0.000053333 3 6 0.001254377 0.001678456 -0.000594907 4 6 -0.011907357 -0.000693444 -0.000732708 5 1 0.000097460 0.000238602 -0.000243490 6 1 -0.000036089 -0.000040581 -0.000259960 7 1 -0.000930023 0.000182139 -0.000184242 8 1 -0.001523695 -0.000538956 -0.000280128 9 6 0.003178239 -0.000556702 0.000243402 10 1 0.000319929 -0.000269519 0.000053332 11 6 0.011907297 -0.000693451 0.000732795 12 6 -0.001254377 0.001678463 0.000594922 13 1 0.000930075 0.000182132 0.000184167 14 1 0.001523692 -0.000538961 0.000280129 15 1 -0.000097463 0.000238601 0.000243478 16 1 0.000036096 -0.000040586 0.000259957 ------------------------------------------------------------------- Cartesian Forces: Max 0.011907357 RMS 0.002598188 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71226 # 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 -1.443127 0.024190 0.289423 2 1 0 -1.910787 -0.054086 1.255299 3 6 0 -0.752110 -1.211709 -0.226081 4 6 0 -1.389355 1.189284 -0.320887 5 1 0 -0.789719 -1.244260 -1.308902 6 1 0 -1.232621 -2.107746 0.151657 7 1 0 -0.920630 1.306958 -1.276670 8 1 0 -1.810756 2.077951 0.110677 9 6 0 1.443127 0.024187 -0.289423 10 1 0 1.910786 -0.054091 -1.255299 11 6 0 1.389358 1.189281 0.320887 12 6 0 0.752107 -1.211711 0.226081 13 1 0 0.920634 1.306956 1.276669 14 1 0 1.810760 2.077947 -0.110677 15 1 0 0.789716 -1.244261 1.308902 16 1 0 1.232617 -2.107748 -0.151657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.506883 2.208418 0.000000 4 C 1.316365 2.074181 2.485928 0.000000 5 H 2.142557 3.041124 1.083964 2.694044 0.000000 6 H 2.146728 2.428055 1.084647 3.334407 1.753569 7 H 2.090728 3.040348 2.734195 1.071013 2.554778 8 H 2.094047 2.421931 3.472175 1.074036 3.754305 9 C 2.943727 3.693377 2.520023 3.062907 2.762951 10 H 3.693377 4.572475 3.080647 3.648293 2.951628 11 C 3.062907 3.648293 3.263405 2.851862 3.650577 12 C 2.520023 3.080647 1.570706 3.263405 2.175882 13 H 2.864875 3.141629 3.376389 2.811064 4.014871 14 H 3.868563 4.501263 4.171745 3.327859 4.385806 15 H 2.762951 2.951628 2.175882 3.650577 3.057371 16 H 3.449539 4.009743 2.178890 4.215898 2.484889 6 7 8 9 10 6 H 0.000000 7 H 3.714520 0.000000 8 H 4.225633 1.819748 0.000000 9 C 3.449539 2.864875 3.868563 0.000000 10 H 4.009743 3.141629 4.501263 1.075987 0.000000 11 C 4.215898 2.811064 3.327859 1.316365 2.074181 12 C 2.178890 3.376389 4.171745 1.506883 2.208418 13 H 4.190745 3.147983 3.068299 2.090728 3.040348 14 H 5.181796 3.068299 3.628274 2.094047 2.421931 15 H 2.484889 4.014871 4.385806 2.142557 3.041124 16 H 2.483827 4.190745 5.181796 2.146728 2.428055 11 12 13 14 15 11 C 0.000000 12 C 2.485928 0.000000 13 H 1.071013 2.734195 0.000000 14 H 1.074036 3.472175 1.819748 0.000000 15 H 2.694044 1.083964 2.554778 3.754305 0.000000 16 H 3.334407 1.084647 3.714520 4.225633 1.753569 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362508 3.4715658 2.2620099 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 227.7617078327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680111326 A.U. after 10 cycles Convg = 0.6975D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002746977 -0.001155228 -0.000118902 2 1 -0.000226731 -0.000215011 -0.000040519 3 6 -0.000219617 0.001471627 -0.001036838 4 6 -0.010525992 -0.000408550 -0.000355300 5 1 0.000325941 0.000250101 0.000077436 6 1 0.000331694 0.000258053 -0.000347510 7 1 -0.000635457 0.000133006 -0.000508998 8 1 -0.001448809 -0.000333983 -0.000145721 9 6 0.002746972 -0.001155205 0.000118934 10 1 0.000226714 -0.000215000 0.000040522 11 6 0.010526119 -0.000408629 0.000355099 12 6 0.000219634 0.001471614 0.001036810 13 1 0.000635339 0.000133016 0.000509169 14 1 0.001448813 -0.000333979 0.000145717 15 1 -0.000325933 0.000250104 -0.000077415 16 1 -0.000331709 0.000258064 0.000347515 ------------------------------------------------------------------- Cartesian Forces: Max 0.010526119 RMS 0.002298172 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 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 -1.443079 0.023917 0.289397 2 1 0 -1.910287 -0.053790 1.255445 3 6 0 -0.753041 -1.211492 -0.226139 4 6 0 -1.389312 1.189367 -0.320993 5 1 0 -0.788697 -1.244449 -1.308479 6 1 0 -1.231112 -2.107607 0.152174 7 1 0 -0.920134 1.306469 -1.277519 8 1 0 -1.811549 2.077851 0.110158 9 6 0 1.443079 0.023914 -0.289397 10 1 0 1.910287 -0.053794 -1.255445 11 6 0 1.389315 1.189364 0.320993 12 6 0 0.753038 -1.211493 0.226139 13 1 0 0.920137 1.306467 1.277519 14 1 0 1.811554 2.077847 -0.110158 15 1 0 0.788694 -1.244451 1.308479 16 1 0 1.231108 -2.107610 -0.152174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075905 0.000000 3 C 1.506043 2.207846 0.000000 4 C 1.316716 2.074129 2.485551 0.000000 5 H 2.142470 3.041273 1.083429 2.694314 0.000000 6 H 2.146429 2.428302 1.083834 3.334510 1.753363 7 H 2.091324 3.040825 2.733760 1.071813 2.554490 8 H 2.094408 2.421844 3.471788 1.074048 3.754522 9 C 2.943622 3.692918 2.520549 3.062959 2.761901 10 H 3.692918 4.571801 3.081079 3.647740 2.950421 11 C 3.062959 3.647740 3.263916 2.851827 3.649981 12 C 2.520549 3.081079 1.572523 3.263916 2.175566 13 H 2.864631 3.140396 3.376482 2.811140 4.014309 14 H 3.869226 4.501206 4.172571 3.328573 4.385765 15 H 2.761901 2.950421 2.175566 3.649981 3.055591 16 H 3.448140 4.008482 2.178381 4.214874 2.482277 6 7 8 9 10 6 H 0.000000 7 H 3.714384 0.000000 8 H 4.225723 1.820796 0.000000 9 C 3.448140 2.864631 3.869226 0.000000 10 H 4.008482 3.140397 4.501206 1.075905 0.000000 11 C 4.214874 2.811140 3.328573 1.316716 2.074129 12 C 2.178381 3.376482 4.172571 1.506043 2.207846 13 H 4.189294 3.148780 3.069182 2.091324 3.040825 14 H 5.181184 3.069182 3.629796 2.094408 2.421844 15 H 2.482277 4.014309 4.385765 2.142470 3.041273 16 H 2.480958 4.189294 5.181184 2.146429 2.428302 11 12 13 14 15 11 C 0.000000 12 C 2.485551 0.000000 13 H 1.071813 2.733760 0.000000 14 H 1.074048 3.471788 1.820797 0.000000 15 H 2.694314 1.083429 2.554490 3.754522 0.000000 16 H 3.334510 1.083834 3.714384 4.225723 1.753363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6365755 3.4710490 2.2619548 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 227.7584481653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680113599 A.U. after 8 cycles Convg = 0.5232D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002919901 -0.000530399 -0.000287695 2 1 -0.000287671 -0.000264596 0.000003080 3 6 0.001056366 0.001653578 -0.000806040 4 6 -0.010310543 -0.000799511 -0.000744310 5 1 0.000086180 0.000255350 -0.000263221 6 1 -0.000079726 -0.000123259 -0.000237150 7 1 -0.000945807 0.000139064 0.000022098 8 1 -0.001344272 -0.000330209 -0.000149142 9 6 0.002919900 -0.000530423 0.000287683 10 1 0.000287678 -0.000264601 -0.000003083 11 6 0.010310467 -0.000799502 0.000744431 12 6 -0.001056369 0.001653588 0.000806054 13 1 0.000945876 0.000139050 -0.000022209 14 1 0.001344270 -0.000330214 0.000149146 15 1 -0.000086181 0.000255349 0.000263211 16 1 0.000079733 -0.000123265 0.000237147 ------------------------------------------------------------------- Cartesian Forces: Max 0.010310543 RMS 0.002274084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000032588 Magnitude of corrector gradient = 0.0157326500 Magnitude of analytic gradient = 0.0157553148 Magnitude of difference = 0.0015700876 Angle between gradients (degrees)= 5.7157 Pt 16 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: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 5.02638 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450824 0.022395 0.289058 2 1 0 -1.918858 -0.062727 1.254297 3 6 0 -0.749523 -1.207754 -0.228664 4 6 0 -1.417320 1.187350 -0.322810 5 1 0 -0.784370 -1.235216 -1.311943 6 1 0 -1.230923 -2.106616 0.142038 7 1 0 -0.948647 1.311925 -1.277991 8 1 0 -1.854969 2.068715 0.107367 9 6 0 1.450824 0.022391 -0.289058 10 1 0 1.918858 -0.062732 -1.254297 11 6 0 1.417323 1.187347 0.322810 12 6 0 0.749520 -1.207755 0.228664 13 1 0 0.948651 1.311923 1.277991 14 1 0 1.854973 2.068711 -0.107367 15 1 0 0.784368 -1.235218 1.311943 16 1 0 1.230919 -2.106619 -0.142038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076098 0.000000 3 C 1.507689 2.208530 0.000000 4 C 1.316293 2.074006 2.488240 0.000000 5 H 2.142183 3.040950 1.084187 2.692180 0.000000 6 H 2.145381 2.426490 1.084952 3.331823 1.752943 7 H 2.090625 3.040306 2.736698 1.071235 2.552659 8 H 2.093746 2.421276 3.474215 1.073961 3.751877 9 C 2.958680 3.707284 2.521594 3.095888 2.761153 10 H 3.707284 4.584879 3.079490 3.682453 2.947115 11 C 3.095888 3.682453 3.276561 2.907236 3.659054 12 C 2.521594 3.079490 1.567253 3.276561 2.174177 13 H 2.897991 3.180068 3.391545 2.859353 4.024802 14 H 3.908051 4.543013 4.187282 3.395749 4.396938 15 H 2.761153 2.947115 2.174177 3.659054 3.057076 16 H 3.451129 4.006038 2.176606 4.230376 2.487852 6 7 8 9 10 6 H 0.000000 7 H 3.712491 0.000000 8 H 4.221851 1.820266 0.000000 9 C 3.451129 2.897990 3.908051 0.000000 10 H 4.006038 3.180067 4.543013 1.076098 0.000000 11 C 4.230376 2.859352 3.395750 1.316293 2.074006 12 C 2.176606 3.391544 4.187282 1.507689 2.208530 13 H 4.210385 3.183203 3.131034 2.090625 3.040306 14 H 5.197915 3.131033 3.716151 2.093745 2.421276 15 H 2.487852 4.024802 4.396938 2.142183 3.040950 16 H 2.478178 4.210385 5.197915 2.145381 2.426490 11 12 13 14 15 11 C 0.000000 12 C 2.488240 0.000000 13 H 1.071234 2.736699 0.000000 14 H 1.073961 3.474215 1.820265 0.000000 15 H 2.692180 1.084187 2.552659 3.751877 0.000000 16 H 3.331823 1.084952 3.712491 4.221851 1.752943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6534131 3.4047290 2.2382837 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 227.2352682505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681619061 A.U. after 10 cycles Convg = 0.6822D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002443703 -0.001072535 -0.000136749 2 1 -0.000119305 -0.000195419 -0.000047697 3 6 -0.001042182 0.001373565 -0.001359609 4 6 -0.009271771 -0.000515618 -0.000121634 5 1 0.000414478 0.000274408 0.000156978 6 1 0.000463909 0.000306979 -0.000342234 7 1 -0.000510363 0.000123110 -0.000495931 8 1 -0.001264700 -0.000294476 -0.000088269 9 6 0.002443689 -0.001072499 0.000136801 10 1 0.000119284 -0.000195400 0.000047694 11 6 0.009271935 -0.000515714 0.000121395 12 6 0.001042201 0.001373550 0.001359600 13 1 0.000510214 0.000123119 0.000496121 14 1 0.001264708 -0.000294468 0.000088263 15 1 -0.000414469 0.000274411 -0.000156967 16 1 -0.000463923 0.000306988 0.000342236 ------------------------------------------------------------------- Cartesian Forces: Max 0.009271935 RMS 0.002053234 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 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 -1.450882 0.022017 0.289008 2 1 0 -1.918192 -0.062604 1.254483 3 6 0 -0.751408 -1.207381 -0.229126 4 6 0 -1.417185 1.187385 -0.322772 5 1 0 -0.782624 -1.234966 -1.311597 6 1 0 -1.228434 -2.106683 0.142472 7 1 0 -0.947692 1.311449 -1.278715 8 1 0 -1.856037 2.068517 0.106928 9 6 0 1.450882 0.022014 -0.289008 10 1 0 1.918192 -0.062608 -1.254483 11 6 0 1.417188 1.187381 0.322772 12 6 0 0.751406 -1.207383 0.229126 13 1 0 0.947695 1.311447 1.278715 14 1 0 1.856042 2.068513 -0.106928 15 1 0 0.782622 -1.234968 1.311597 16 1 0 1.228429 -2.106686 -0.142472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075956 0.000000 3 C 1.506368 2.207486 0.000000 4 C 1.316621 2.073936 2.487354 0.000000 5 H 2.142081 3.041169 1.083272 2.692253 0.000000 6 H 2.145302 2.427055 1.083689 3.332111 1.752984 7 H 2.091312 3.040885 2.735812 1.072213 2.551972 8 H 2.094150 2.421243 3.473420 1.074070 3.751990 9 C 2.958773 3.706776 2.522911 3.095972 2.759391 10 H 3.706776 4.583967 3.080362 3.681754 2.944842 11 C 3.095972 3.681754 3.277543 2.906957 3.657609 12 C 2.522911 3.080362 1.571128 3.277543 2.174358 13 H 2.897468 3.178351 3.391906 2.858813 4.023424 14 H 3.909048 4.543120 4.188700 3.396615 4.396221 15 H 2.759391 2.944842 2.174358 3.657609 3.054691 16 H 3.449095 4.003871 2.176239 4.228792 2.484167 6 7 8 9 10 6 H 0.000000 7 H 3.712440 0.000000 8 H 4.222256 1.821606 0.000000 9 C 3.449095 2.897468 3.909048 0.000000 10 H 4.003871 3.178351 4.543120 1.075956 0.000000 11 C 4.228793 2.858813 3.396615 1.316621 2.073936 12 C 2.176239 3.391906 4.188700 1.506368 2.207486 13 H 4.208349 3.183228 3.131637 2.091312 3.040885 14 H 5.196965 3.131637 3.718234 2.094150 2.421243 15 H 2.484167 4.023424 4.396221 2.142081 3.041170 16 H 2.473332 4.208349 5.196965 2.145302 2.427055 11 12 13 14 15 11 C 0.000000 12 C 2.487354 0.000000 13 H 1.072214 2.735812 0.000000 14 H 1.074070 3.473420 1.821606 0.000000 15 H 2.692253 1.083272 2.551972 3.751990 0.000000 16 H 3.332111 1.083689 3.712440 4.222256 1.752984 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6542316 3.4035645 2.2380849 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 227.2266183015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681623046 A.U. after 8 cycles Convg = 0.9714D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002730772 -0.000450471 -0.000327217 2 1 -0.000227282 -0.000240943 0.000022108 3 6 0.001415413 0.001691941 -0.000740556 4 6 -0.009032769 -0.000774423 -0.000611567 5 1 0.000027312 0.000244322 -0.000405789 6 1 -0.000228651 -0.000249960 -0.000217208 7 1 -0.000919350 0.000112957 0.000141072 8 1 -0.001078295 -0.000333408 -0.000109030 9 6 0.002730772 -0.000450506 0.000327193 10 1 0.000227290 -0.000240951 -0.000022113 11 6 0.009032667 -0.000774389 0.000611753 12 6 -0.001415419 0.001691955 0.000740574 13 1 0.000919446 0.000112940 -0.000141238 14 1 0.001078290 -0.000333417 0.000109038 15 1 -0.000027311 0.000244321 0.000405779 16 1 0.000228660 -0.000249968 0.000217203 ------------------------------------------------------------------- Cartesian Forces: Max 0.009032769 RMS 0.002024912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000107122 Magnitude of corrector gradient = 0.0139881458 Magnitude of analytic gradient = 0.0140290033 Magnitude of difference = 0.0028853287 Angle between gradients (degrees)= 11.8209 Pt 17 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450984 0.022214 0.289001 2 1 0 -1.918112 -0.062704 1.254623 3 6 0 -0.750225 -1.207447 -0.228972 4 6 0 -1.417182 1.187247 -0.322610 5 1 0 -0.783764 -1.234731 -1.312198 6 1 0 -1.230401 -2.106734 0.141615 7 1 0 -0.949137 1.311531 -1.278416 8 1 0 -1.854684 2.068415 0.107632 9 6 0 1.450984 0.022211 -0.289001 10 1 0 1.918112 -0.062709 -1.254623 11 6 0 1.417184 1.187243 0.322610 12 6 0 0.750223 -1.207448 0.228972 13 1 0 0.949141 1.311529 1.278416 14 1 0 1.854689 2.068411 -0.107632 15 1 0 0.783761 -1.234732 1.312198 16 1 0 1.230396 -2.106737 -0.141615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076032 0.000000 3 C 1.507125 2.208042 0.000000 4 C 1.316249 2.073879 2.487600 0.000000 5 H 2.142179 3.041211 1.084089 2.691928 0.000000 6 H 2.145414 2.426889 1.084722 3.331772 1.753125 7 H 2.090689 3.040349 2.736082 1.071483 2.551850 8 H 2.093515 2.421009 3.473385 1.073767 3.751475 9 C 2.958970 3.706857 2.522099 3.095935 2.760604 10 H 3.706857 4.583986 3.079352 3.681741 2.945689 11 C 3.095935 3.681741 3.276652 2.906878 3.658242 12 C 2.522099 3.079352 1.568776 3.276652 2.174642 13 H 2.898598 3.179657 3.391946 2.859757 4.024634 14 H 3.907904 4.542182 4.187069 3.395262 4.395811 15 H 2.760604 2.945689 2.174642 3.658242 3.056893 16 H 3.450748 4.005078 2.176974 4.229983 2.487469 6 7 8 9 10 6 H 0.000000 7 H 3.712160 0.000000 8 H 4.221701 1.820445 0.000000 9 C 3.450748 2.898597 3.907904 0.000000 10 H 4.005078 3.179656 4.542182 1.076032 0.000000 11 C 4.229983 2.859757 3.395262 1.316249 2.073879 12 C 2.176974 3.391946 4.187069 1.507125 2.208042 13 H 4.210373 3.184469 3.131301 2.090689 3.040348 14 H 5.197282 3.131300 3.715614 2.093515 2.421009 15 H 2.487469 4.024633 4.395811 2.142179 3.041211 16 H 2.477043 4.210372 5.197282 2.145414 2.426889 11 12 13 14 15 11 C 0.000000 12 C 2.487600 0.000000 13 H 1.071483 2.736082 0.000000 14 H 1.073767 3.473385 1.820445 0.000000 15 H 2.691928 1.084089 2.551849 3.751475 0.000000 16 H 3.331772 1.084722 3.712160 4.221701 1.753125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6545109 3.4042475 2.2384146 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 227.2391917240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681623434 A.U. after 8 cycles Convg = 0.8036D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002436898 -0.000990311 -0.000075494 2 1 -0.000173542 -0.000211877 -0.000016703 3 6 -0.000229924 0.001288640 -0.001264515 4 6 -0.009228789 -0.000553817 -0.000404721 5 1 0.000315838 0.000271431 0.000109717 6 1 0.000322765 0.000224762 -0.000324695 7 1 -0.000581683 0.000128508 -0.000322118 8 1 -0.001273547 -0.000157321 -0.000033722 9 6 0.002436891 -0.000990292 0.000075513 10 1 0.000173529 -0.000211869 0.000016704 11 6 0.009228884 -0.000553881 0.000404589 12 6 0.000229937 0.001288632 0.001264511 13 1 0.000581596 0.000128517 0.000322229 14 1 0.001273549 -0.000157321 0.000033719 15 1 -0.000315834 0.000271433 -0.000109712 16 1 -0.000322772 0.000224767 0.000324696 ------------------------------------------------------------------- Cartesian Forces: Max 0.009228884 RMS 0.002025941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056440 Magnitude of corrector gradient = 0.0139837971 Magnitude of analytic gradient = 0.0140361328 Magnitude of difference = 0.0020605867 Angle between gradients (degrees)= 8.4320 Pt 17 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31363 NET REACTION COORDINATE UP TO THIS POINT = 5.34001 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458676 0.019737 0.288590 2 1 0 -1.925494 -0.071240 1.253800 3 6 0 -0.751235 -1.202959 -0.232510 4 6 0 -1.444912 1.185521 -0.324698 5 1 0 -0.775900 -1.225409 -1.314887 6 1 0 -1.224456 -2.106016 0.132989 7 1 0 -0.974399 1.315719 -1.280537 8 1 0 -1.901471 2.059367 0.102912 9 6 0 1.458676 0.019733 -0.288590 10 1 0 1.925494 -0.071244 -1.253800 11 6 0 1.444915 1.185518 0.324698 12 6 0 0.751232 -1.202961 0.232510 13 1 0 0.974401 1.315717 1.280538 14 1 0 1.901476 2.059363 -0.102912 15 1 0 0.775897 -1.225411 1.314887 16 1 0 1.224451 -2.106019 -0.132989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076023 0.000000 3 C 1.505658 2.206534 0.000000 4 C 1.317333 2.074141 2.488881 0.000000 5 H 2.141894 3.041681 1.082890 2.690843 0.000000 6 H 2.144270 2.426517 1.083070 3.330510 1.753002 7 H 2.091951 3.041563 2.737135 1.073296 2.549101 8 H 2.095384 2.421695 3.475388 1.074664 3.750575 9 C 2.973900 3.720195 2.526228 3.129088 2.756264 10 H 3.720195 4.595450 3.080371 3.715148 2.938257 11 C 3.129088 3.715149 3.292169 2.961894 3.665082 12 C 2.526228 3.080371 1.572784 3.292169 2.174183 13 H 2.929742 3.214616 3.407472 2.906339 4.032009 14 H 3.950186 4.585394 4.206711 3.465704 4.407601 15 H 2.756264 2.938257 2.174183 3.665082 3.053487 16 H 3.449020 3.998208 2.174570 4.242227 2.484705 6 7 8 9 10 6 H 0.000000 7 H 3.710642 0.000000 8 H 4.220151 1.823844 0.000000 9 C 3.449020 2.929743 3.950186 0.000000 10 H 3.998208 3.214616 4.585393 1.076023 0.000000 11 C 4.242227 2.906340 3.465704 1.317332 2.074141 12 C 2.174570 3.407472 4.206711 1.505658 2.206534 13 H 4.226121 3.218218 3.195381 2.091951 3.041563 14 H 5.213203 3.195382 3.808513 2.095384 2.421695 15 H 2.484705 4.032010 4.407601 2.141894 3.041681 16 H 2.463309 4.226121 5.213203 2.144270 2.426517 11 12 13 14 15 11 C 0.000000 12 C 2.488881 0.000000 13 H 1.073296 2.737135 0.000000 14 H 1.074664 3.475389 1.823845 0.000000 15 H 2.690843 1.082890 2.549101 3.750576 0.000000 16 H 3.330510 1.083070 3.710642 4.220151 1.753002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6720118 3.3365136 2.2139626 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 226.6669492763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682925193 A.U. after 10 cycles Convg = 0.5939D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002945591 0.000747845 -0.000713233 2 1 -0.000202767 -0.000260649 0.000009210 3 6 0.003405553 0.001707371 -0.000348834 4 6 -0.007792775 -0.001332250 -0.000473405 5 1 -0.000218861 0.000244118 -0.000646107 6 1 -0.000708940 -0.000533593 -0.000177152 7 1 -0.001251263 0.000114564 0.000682319 8 1 -0.000505560 -0.000687392 -0.000187077 9 6 0.002945603 0.000747765 0.000713152 10 1 0.000202790 -0.000260676 -0.000009211 11 6 0.007792528 -0.001332138 0.000473822 12 6 -0.003405570 0.001707403 0.000348855 13 1 0.001251491 0.000114535 -0.000682667 14 1 0.000505547 -0.000687409 0.000187090 15 1 0.000218859 0.000244116 0.000646092 16 1 0.000708958 -0.000533609 0.000177145 ------------------------------------------------------------------- Cartesian Forces: Max 0.007792775 RMS 0.001951115 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 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 -1.459047 0.020489 0.288343 2 1 0 -1.925389 -0.071736 1.253808 3 6 0 -0.748007 -1.203131 -0.232281 4 6 0 -1.444677 1.184902 -0.324169 5 1 0 -0.777690 -1.224443 -1.316104 6 1 0 -1.228824 -2.106001 0.130605 7 1 0 -0.978415 1.316408 -1.279409 8 1 0 -1.897211 2.058498 0.105221 9 6 0 1.459047 0.020486 -0.288343 10 1 0 1.925389 -0.071741 -1.253808 11 6 0 1.444680 1.184899 0.324169 12 6 0 0.748004 -1.203133 0.232281 13 1 0 0.978418 1.316406 1.279409 14 1 0 1.897216 2.058494 -0.105221 15 1 0 0.777687 -1.224444 1.316104 16 1 0 1.228820 -2.106004 -0.130605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076152 0.000000 3 C 1.507937 2.207882 0.000000 4 C 1.315764 2.073701 2.489276 0.000000 5 H 2.142044 3.041446 1.084439 2.689563 0.000000 6 H 2.144725 2.425906 1.085378 3.329183 1.753179 7 H 2.090039 3.039884 2.738183 1.071064 2.549031 8 H 2.092607 2.420319 3.474594 1.073468 3.748492 9 C 2.974531 3.720368 2.524176 3.128699 2.758465 10 H 3.720368 4.595283 3.077435 3.714933 2.939258 11 C 3.128700 3.714933 3.289407 2.961204 3.665290 12 C 2.524176 3.077435 1.566482 3.289407 2.173866 13 H 2.933061 3.218647 3.407905 2.908634 4.034416 14 H 3.946246 4.582265 4.201375 3.461120 4.404433 15 H 2.758465 2.939258 2.173866 3.665290 3.057404 16 H 3.452842 4.000485 2.175629 4.244422 2.491714 6 7 8 9 10 6 H 0.000000 7 H 3.709950 0.000000 8 H 4.217872 1.819914 0.000000 9 C 3.452842 2.933061 3.946246 0.000000 10 H 4.000485 3.218647 4.582265 1.076152 0.000000 11 C 4.244422 2.908633 3.461120 1.315764 2.073701 12 C 2.175629 3.407905 4.201375 1.507937 2.207882 13 H 4.231376 3.221296 3.193535 2.090038 3.039884 14 H 5.212558 3.193535 3.800259 2.092607 2.420319 15 H 2.491714 4.034416 4.404433 2.142044 3.041446 16 H 2.471486 4.231376 5.212558 2.144725 2.425906 11 12 13 14 15 11 C 0.000000 12 C 2.489276 0.000000 13 H 1.071064 2.738183 0.000000 14 H 1.073468 3.474594 1.819913 0.000000 15 H 2.689563 1.084439 2.549031 3.748492 0.000000 16 H 3.329183 1.085378 3.709950 4.217872 1.753179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6739583 3.3389556 2.2152384 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 226.7340459933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682940340 A.U. after 9 cycles Convg = 0.8408D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001997869 -0.001573722 0.000142557 2 1 -0.000089080 -0.000136754 -0.000042484 3 6 -0.000796434 0.001030756 -0.001452498 4 6 -0.008355608 -0.000242750 -0.000115704 5 1 0.000403378 0.000259388 0.000300672 6 1 0.000537864 0.000508238 -0.000420804 7 1 -0.000231440 0.000117210 -0.000734143 8 1 -0.001181597 0.000037647 0.000111808 9 6 0.001997862 -0.001573681 -0.000142531 10 1 0.000089066 -0.000136743 0.000042488 11 6 0.008355745 -0.000242847 0.000115485 12 6 0.000796450 0.001030741 0.001452492 13 1 0.000231312 0.000117232 0.000734338 14 1 0.001181600 0.000037649 -0.000111815 15 1 -0.000403377 0.000259390 -0.000300667 16 1 -0.000537871 0.000508246 0.000420808 ------------------------------------------------------------------- Cartesian Forces: Max 0.008355745 RMS 0.001862732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000372830 Magnitude of corrector gradient = 0.0129774081 Magnitude of analytic gradient = 0.0129053848 Magnitude of difference = 0.0051774529 Angle between gradients (degrees)= 23.0758 Pt 18 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458692 0.019792 0.288390 2 1 0 -1.924968 -0.071497 1.253813 3 6 0 -0.750020 -1.202886 -0.232752 4 6 0 -1.444698 1.185329 -0.324435 5 1 0 -0.775714 -1.224552 -1.315502 6 1 0 -1.225619 -2.105954 0.131362 7 1 0 -0.975731 1.316158 -1.280446 8 1 0 -1.899624 2.058883 0.104313 9 6 0 1.458692 0.019789 -0.288390 10 1 0 1.924968 -0.071501 -1.253813 11 6 0 1.444700 1.185325 0.324435 12 6 0 0.750017 -1.202888 0.232753 13 1 0 0.975733 1.316156 1.280446 14 1 0 1.899629 2.058879 -0.104313 15 1 0 0.775711 -1.224554 1.315502 16 1 0 1.225614 -2.105957 -0.131362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.506236 2.206904 0.000000 4 C 1.316900 2.073918 2.488886 0.000000 5 H 2.141803 3.041661 1.083271 2.690219 0.000000 6 H 2.144243 2.426521 1.083654 3.329908 1.752912 7 H 2.091665 3.041234 2.737552 1.072848 2.548812 8 H 2.094325 2.420849 3.474815 1.074188 3.749666 9 C 2.973853 3.719661 2.525161 3.128810 2.756068 10 H 3.719661 4.594584 3.078662 3.714567 2.937178 11 C 3.128810 3.714567 3.291020 2.961360 3.664307 12 C 2.525161 3.078662 1.570607 3.291020 2.173803 13 H 2.931068 3.215643 3.407868 2.907102 4.032581 14 H 3.948469 4.583727 4.204313 3.463533 4.405151 15 H 2.756068 2.937178 2.173803 3.664307 3.054358 16 H 3.449710 3.997988 2.174614 4.242688 2.486840 6 7 8 9 10 6 H 0.000000 7 H 3.710323 0.000000 8 H 4.219109 1.822849 0.000000 9 C 3.449710 2.931068 3.948469 0.000000 10 H 3.997988 3.215643 4.583726 1.076006 0.000000 11 C 4.242688 2.907103 3.463533 1.316900 2.073918 12 C 2.174614 3.407869 4.204313 1.506236 2.206904 13 H 4.228142 3.219686 3.194153 2.091665 3.041234 14 H 5.212346 3.194153 3.804977 2.094325 2.420849 15 H 2.486840 4.032581 4.405151 2.141803 3.041661 16 H 2.465272 4.228142 5.212346 2.144243 2.426521 11 12 13 14 15 11 C 0.000000 12 C 2.488886 0.000000 13 H 1.072848 2.737552 0.000000 14 H 1.074188 3.474815 1.822849 0.000000 15 H 2.690219 1.083271 2.548812 3.749666 0.000000 16 H 3.329908 1.083654 3.710323 4.219109 1.752912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730041 3.3379901 2.2148069 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 226.7025391166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682940663 A.U. after 9 cycles Convg = 0.6930D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002618989 0.000163366 -0.000524138 2 1 -0.000190806 -0.000246181 0.000026924 3 6 0.002068536 0.001509157 -0.000679575 4 6 -0.007887091 -0.001092443 -0.000482472 5 1 -0.000042461 0.000245239 -0.000423048 6 1 -0.000370409 -0.000288998 -0.000227185 7 1 -0.001014015 0.000093076 0.000416107 8 1 -0.000751755 -0.000383203 -0.000099946 9 6 0.002618993 0.000163328 0.000524108 10 1 0.000190817 -0.000246192 -0.000026925 11 6 0.007886981 -0.001092407 0.000482643 12 6 -0.002068542 0.001509170 0.000679579 13 1 0.001014112 0.000093060 -0.000416250 14 1 0.000751752 -0.000383208 0.000099951 15 1 0.000042461 0.000245238 0.000423045 16 1 0.000370416 -0.000289003 0.000227184 ------------------------------------------------------------------- Cartesian Forces: Max 0.007887091 RMS 0.001829771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000184819 Magnitude of corrector gradient = 0.0124960405 Magnitude of analytic gradient = 0.0126770266 Magnitude of difference = 0.0036874429 Angle between gradients (degrees)= 16.8264 Pt 18 Step number 3 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 -1.458956 0.020282 0.288299 2 1 0 -1.925026 -0.071482 1.253884 3 6 0 -0.748823 -1.203037 -0.232478 4 6 0 -1.444690 1.185010 -0.324315 5 1 0 -0.777206 -1.224548 -1.315991 6 1 0 -1.228057 -2.105905 0.130784 7 1 0 -0.977338 1.315976 -1.279850 8 1 0 -1.897356 2.058854 0.104884 9 6 0 1.458956 0.020278 -0.288299 10 1 0 1.925026 -0.071486 -1.253885 11 6 0 1.444693 1.185007 0.324315 12 6 0 0.748820 -1.203039 0.232478 13 1 0 0.977341 1.315974 1.279850 14 1 0 1.897361 2.058850 -0.104884 15 1 0 0.777203 -1.224550 1.315991 16 1 0 1.228052 -2.105908 -0.130784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076103 0.000000 3 C 1.507318 2.207520 0.000000 4 C 1.316090 2.073695 2.489064 0.000000 5 H 2.141992 3.041598 1.084099 2.689782 0.000000 6 H 2.144480 2.426108 1.084801 3.329289 1.753059 7 H 2.090423 3.040224 2.737633 1.071735 2.548651 8 H 2.093230 2.420599 3.474605 1.073649 3.748913 9 C 2.974337 3.719958 2.524660 3.128748 2.757928 10 H 3.719958 4.594759 3.077848 3.714548 2.938616 11 C 3.128748 3.714548 3.290028 2.961293 3.665160 12 C 2.524660 3.077848 1.568158 3.290028 2.174161 13 H 2.932155 3.217054 3.407667 2.908046 4.033742 14 H 3.946545 4.582053 4.202199 3.461366 4.404633 15 H 2.757928 2.938616 2.174161 3.665160 3.056717 16 H 3.452003 3.999762 2.175673 4.243954 2.490496 6 7 8 9 10 6 H 0.000000 7 H 3.709719 0.000000 8 H 4.218275 1.820931 0.000000 9 C 3.452003 2.932155 3.946545 0.000000 10 H 3.999762 3.217054 4.582053 1.076103 0.000000 11 C 4.243954 2.908046 3.461366 1.316090 2.073695 12 C 2.175673 3.407666 4.202199 1.507318 2.207520 13 H 4.230057 3.220687 3.193165 2.090423 3.040224 14 H 5.212385 3.193164 3.800511 2.093230 2.420599 15 H 2.490496 4.033742 4.404633 2.141992 3.041598 16 H 2.469998 4.230057 5.212385 2.144480 2.426108 11 12 13 14 15 11 C 0.000000 12 C 2.489064 0.000000 13 H 1.071735 2.737633 0.000000 14 H 1.073649 3.474605 1.820931 0.000000 15 H 2.689782 1.084099 2.548651 3.748913 0.000000 16 H 3.329289 1.084801 3.709719 4.218275 1.753059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737121 3.3385470 2.2150982 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 226.7225890583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682944141 A.U. after 9 cycles Convg = 0.4680D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002215945 -0.001013327 -0.000011685 2 1 -0.000128133 -0.000184859 -0.000018124 3 6 0.000254378 0.001160582 -0.001207587 4 6 -0.008077637 -0.000501083 -0.000348699 5 1 0.000271176 0.000265674 0.000094764 6 1 0.000263380 0.000235211 -0.000344139 7 1 -0.000538795 0.000123820 -0.000313586 8 1 -0.001083415 -0.000086005 0.000053219 9 6 0.002215943 -0.001013321 0.000011686 10 1 0.000128129 -0.000184858 0.000018128 11 6 0.008077682 -0.000501122 0.000348626 12 6 -0.000254371 0.001160579 0.001207584 13 1 0.000538752 0.000123829 0.000313655 14 1 0.001083414 -0.000086010 -0.000053220 15 1 -0.000271175 0.000265675 -0.000094763 16 1 -0.000263383 0.000235214 0.000344141 ------------------------------------------------------------------- Cartesian Forces: Max 0.008077682 RMS 0.001784933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000075156 Magnitude of corrector gradient = 0.0124951861 Magnitude of analytic gradient = 0.0123663791 Magnitude of difference = 0.0022729780 Angle between gradients (degrees)= 10.4745 Pt 18 Step number 4 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 -1.458792 0.019959 0.288375 2 1 0 -1.924781 -0.071393 1.253965 3 6 0 -0.749486 -1.202935 -0.232598 4 6 0 -1.444672 1.185213 -0.324410 5 1 0 -0.776223 -1.224651 -1.315626 6 1 0 -1.226373 -2.105885 0.131282 7 1 0 -0.976354 1.316001 -1.280259 8 1 0 -1.898311 2.059060 0.104641 9 6 0 1.458792 0.019955 -0.288375 10 1 0 1.924781 -0.071398 -1.253965 11 6 0 1.444675 1.185210 0.324410 12 6 0 0.749483 -1.202937 0.232598 13 1 0 0.976357 1.315999 1.280259 14 1 0 1.898316 2.059056 -0.104641 15 1 0 0.776220 -1.224653 1.315626 16 1 0 1.226368 -2.105888 -0.131282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076038 0.000000 3 C 1.506651 2.207165 0.000000 4 C 1.316633 2.073845 2.488969 0.000000 5 H 2.141908 3.041708 1.083575 2.690126 0.000000 6 H 2.144273 2.426386 1.084043 3.329660 1.752926 7 H 2.091192 3.040834 2.737536 1.072416 2.548768 8 H 2.094008 2.420843 3.474787 1.074003 3.749533 9 C 2.974043 3.719640 2.524888 3.128774 2.756734 10 H 3.719640 4.594437 3.078193 3.714345 2.937553 11 C 3.128774 3.714345 3.290567 2.961299 3.664633 12 C 2.524888 3.078193 1.569495 3.290567 2.173763 13 H 2.931468 3.215922 3.407682 2.907482 4.032996 14 H 3.947474 4.582652 4.203309 3.462292 4.404812 15 H 2.756734 2.937553 2.173763 3.664633 3.055088 16 H 3.450423 3.998477 2.174761 4.243006 2.487895 6 7 8 9 10 6 H 0.000000 7 H 3.710022 0.000000 8 H 4.218884 1.822112 0.000000 9 C 3.450423 2.931468 3.947474 0.000000 10 H 3.998477 3.215922 4.582652 1.076038 0.000000 11 C 4.243006 2.907482 3.462292 1.316633 2.073845 12 C 2.174761 3.407682 4.203309 1.506651 2.207165 13 H 4.228648 3.220145 3.193420 2.091192 3.040834 14 H 5.212108 3.193420 3.802390 2.094008 2.420843 15 H 2.487895 4.032996 4.404812 2.141908 3.041708 16 H 2.466755 4.228648 5.212108 2.144273 2.426386 11 12 13 14 15 11 C 0.000000 12 C 2.488969 0.000000 13 H 1.072416 2.737536 0.000000 14 H 1.074003 3.474787 1.822112 0.000000 15 H 2.690126 1.083575 2.548768 3.749533 0.000000 16 H 3.329660 1.084043 3.710022 4.218884 1.752926 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731987 3.3384199 2.2150123 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 226.7131730043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682942455 A.U. after 8 cycles Convg = 0.9473D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002446419 -0.000215883 -0.000350236 2 1 -0.000171831 -0.000230172 0.000011037 3 6 0.001313425 0.001394022 -0.000905412 4 6 -0.007937236 -0.000898877 -0.000392418 5 1 0.000065672 0.000257964 -0.000235090 6 1 -0.000151779 -0.000119674 -0.000268096 7 1 -0.000835608 0.000105595 0.000128804 8 1 -0.000893339 -0.000292963 -0.000051427 9 6 0.002446421 -0.000215897 0.000350225 10 1 0.000171836 -0.000230178 -0.000011038 11 6 0.007937190 -0.000898879 0.000392480 12 6 -0.001313427 0.001394029 0.000905414 13 1 0.000835646 0.000105589 -0.000128854 14 1 0.000893338 -0.000292965 0.000051428 15 1 -0.000065673 0.000257964 0.000235089 16 1 0.000151782 -0.000119676 0.000268096 ------------------------------------------------------------------- Cartesian Forces: Max 0.007937236 RMS 0.001785757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028974 Magnitude of corrector gradient = 0.0122699054 Magnitude of analytic gradient = 0.0123720885 Magnitude of difference = 0.0014135273 Angle between gradients (degrees)= 6.5597 Pt 18 Step number 5 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 = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 5.65064 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466963 0.018376 0.287682 2 1 0 -1.931479 -0.080809 1.253459 3 6 0 -0.745460 -1.198631 -0.236120 4 6 0 -1.472353 1.182649 -0.325478 5 1 0 -0.770244 -1.213417 -1.320262 6 1 0 -1.226617 -2.105036 0.118235 7 1 0 -1.006952 1.321169 -1.280705 8 1 0 -1.937743 2.049339 0.104342 9 6 0 1.466963 0.018373 -0.287682 10 1 0 1.931479 -0.080813 -1.253459 11 6 0 1.472356 1.182646 0.325478 12 6 0 0.745458 -1.198633 0.236120 13 1 0 1.006955 1.321166 1.280705 14 1 0 1.937748 2.049335 -0.104342 15 1 0 0.770242 -1.213419 1.320262 16 1 0 1.226612 -2.105039 -0.118234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076261 0.000000 3 C 1.508655 2.207943 0.000000 4 C 1.315875 2.073684 2.491356 0.000000 5 H 2.142012 3.042254 1.084527 2.687692 0.000000 6 H 2.143678 2.425502 1.085656 3.326581 1.752864 7 H 2.090148 3.040112 2.740242 1.071562 2.545922 8 H 2.092859 2.420339 3.476602 1.073539 3.746749 9 C 2.989811 3.732876 2.525584 3.161732 2.754746 10 H 3.732876 4.605115 3.074167 3.747474 2.930284 11 C 3.161732 3.747474 3.302208 3.015800 3.671353 12 C 2.525584 3.074167 1.563920 3.302208 2.172532 13 H 2.967091 3.255868 3.423609 2.957360 4.043214 14 H 3.983784 4.620829 4.215004 3.525455 4.411035 15 H 2.754746 2.930284 2.172532 3.671353 3.057036 16 H 3.453839 3.994069 2.173601 4.258668 2.495455 6 7 8 9 10 6 H 0.000000 7 H 3.707312 0.000000 8 H 4.214822 1.820704 0.000000 9 C 3.453839 2.967091 3.983784 0.000000 10 H 3.994069 3.255867 4.620829 1.076261 0.000000 11 C 4.258668 2.957360 3.525455 1.315875 2.073684 12 C 2.173601 3.423609 4.215004 1.508655 2.207943 13 H 4.251946 3.258320 3.253508 2.090148 3.040112 14 H 5.227001 3.253508 3.881106 2.092859 2.420339 15 H 2.495455 4.043214 4.411035 2.142012 3.042254 16 H 2.464599 4.251946 5.227001 2.143678 2.425502 11 12 13 14 15 11 C 0.000000 12 C 2.491356 0.000000 13 H 1.071562 2.740242 0.000000 14 H 1.073539 3.476602 1.820704 0.000000 15 H 2.687692 1.084527 2.545922 3.746749 0.000000 16 H 3.326581 1.085656 3.707312 4.214822 1.752864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6933791 3.2758066 2.1924982 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 226.2333296194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684102644 A.U. after 10 cycles Convg = 0.6262D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001702687 -0.001370264 0.000008184 2 1 -0.000012826 -0.000133985 -0.000065303 3 6 -0.001425146 0.000973849 -0.001558670 4 6 -0.007078887 -0.000342007 0.000013007 5 1 0.000426955 0.000267905 0.000317873 6 1 0.000605691 0.000572618 -0.000442796 7 1 -0.000335813 0.000084623 -0.000580642 8 1 -0.001071282 -0.000052728 0.000092517 9 6 0.001702687 -0.001370242 -0.000008165 10 1 0.000012820 -0.000133981 0.000065308 11 6 0.007078969 -0.000342069 -0.000013171 12 6 0.001425156 0.000973835 0.001558659 13 1 0.000335733 0.000084640 0.000580788 14 1 0.001071282 -0.000052730 -0.000092520 15 1 -0.000426955 0.000267907 -0.000317868 16 1 -0.000605697 0.000572627 0.000442799 ------------------------------------------------------------------- Cartesian Forces: Max 0.007078969 RMS 0.001624019 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 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 -1.466734 0.017797 0.287699 2 1 0 -1.930625 -0.080671 1.253616 3 6 0 -0.747653 -1.198274 -0.236695 4 6 0 -1.472155 1.182853 -0.325537 5 1 0 -0.768370 -1.213138 -1.319789 6 1 0 -1.223673 -2.104868 0.118646 7 1 0 -1.005940 1.320831 -1.281646 8 1 0 -1.939636 2.049274 0.103967 9 6 0 1.466734 0.017794 -0.287699 10 1 0 1.930625 -0.080676 -1.253616 11 6 0 1.472157 1.182850 0.325537 12 6 0 0.747651 -1.198275 0.236695 13 1 0 1.005943 1.320828 1.281646 14 1 0 1.939641 2.049269 -0.103967 15 1 0 0.768367 -1.213140 1.319789 16 1 0 1.223668 -2.104870 -0.118646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076051 0.000000 3 C 1.506949 2.206691 0.000000 4 C 1.316604 2.073744 2.490494 0.000000 5 H 2.141713 3.042323 1.083394 2.687866 0.000000 6 H 2.143213 2.425966 1.083870 3.326883 1.752591 7 H 2.091189 3.040856 2.739438 1.072631 2.545367 8 H 2.093870 2.420421 3.476124 1.074103 3.747303 9 C 2.989367 3.731943 2.526842 3.161623 2.752470 10 H 3.731943 4.603853 3.075114 3.746564 2.927699 11 C 3.161623 3.746564 3.303546 3.015439 3.669853 12 C 2.526842 3.075114 1.568449 3.303546 2.172828 13 H 2.966471 3.253985 3.424373 2.956863 4.041860 14 H 3.985432 4.621540 4.217309 3.527055 4.410765 15 H 2.752470 2.927699 2.172828 3.669853 3.054330 16 H 3.450955 3.991246 2.173007 4.256688 2.491213 6 7 8 9 10 6 H 0.000000 7 H 3.707241 0.000000 8 H 4.215413 1.822729 0.000000 9 C 3.450955 2.966471 3.985432 0.000000 10 H 3.991246 3.253985 4.621540 1.076051 0.000000 11 C 4.256688 2.956863 3.527055 1.316603 2.073744 12 C 2.173007 3.424373 4.217309 1.506949 2.206691 13 H 4.249605 3.258548 3.254841 2.091189 3.040856 14 H 5.226180 3.254842 3.884845 2.093870 2.420421 15 H 2.491213 4.041860 4.410765 2.141713 3.042323 16 H 2.458817 4.249605 5.226180 2.143213 2.425966 11 12 13 14 15 11 C 0.000000 12 C 2.490494 0.000000 13 H 1.072631 2.739438 0.000000 14 H 1.074103 3.476124 1.822729 0.000000 15 H 2.687866 1.083394 2.545367 3.747303 0.000000 16 H 3.326883 1.083870 3.707241 4.215413 1.752591 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936095 3.2748951 2.1923181 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 226.2189726097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684107934 A.U. after 9 cycles Convg = 0.2812D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002169794 -0.000157341 -0.000452344 2 1 -0.000134220 -0.000203736 0.000047836 3 6 0.001591323 0.001469228 -0.000795477 4 6 -0.006979814 -0.000824833 -0.000164172 5 1 0.000003803 0.000241404 -0.000388010 6 1 -0.000293715 -0.000265504 -0.000238055 7 1 -0.000785982 0.000081082 0.000127467 8 1 -0.000681128 -0.000340289 -0.000067381 9 6 0.002169797 -0.000157360 0.000452339 10 1 0.000134224 -0.000203739 -0.000047835 11 6 0.006979770 -0.000824828 0.000164223 12 6 -0.001591323 0.001469234 0.000795474 13 1 0.000786017 0.000081072 -0.000127511 14 1 0.000681129 -0.000340289 0.000067381 15 1 -0.000003802 0.000241404 0.000388011 16 1 0.000293716 -0.000265506 0.000238055 ------------------------------------------------------------------- Cartesian Forces: Max 0.006979814 RMS 0.001599413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000151625 Magnitude of corrector gradient = 0.0109145482 Magnitude of analytic gradient = 0.0110810561 Magnitude of difference = 0.0033248103 Angle between gradients (degrees)= 17.3666 Pt 19 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466838 0.018130 0.287661 2 1 0 -1.930555 -0.080743 1.253732 3 6 0 -0.746153 -1.198397 -0.236484 4 6 0 -1.472163 1.182629 -0.325328 5 1 0 -0.769461 -1.212798 -1.320315 6 1 0 -1.225909 -2.104887 0.117591 7 1 0 -1.007090 1.320834 -1.281256 8 1 0 -1.937834 2.049186 0.104675 9 6 0 1.466838 0.018126 -0.287661 10 1 0 1.930555 -0.080748 -1.253732 11 6 0 1.472165 1.182626 0.325328 12 6 0 0.746150 -1.198399 0.236484 13 1 0 1.007093 1.320832 1.281256 14 1 0 1.937839 2.049181 -0.104675 15 1 0 0.769458 -1.212799 1.320315 16 1 0 1.225905 -2.104890 -0.117591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076152 0.000000 3 C 1.507997 2.207420 0.000000 4 C 1.315995 2.073563 2.490838 0.000000 5 H 2.141753 3.042270 1.084177 2.687352 0.000000 6 H 2.143402 2.425799 1.085016 3.326347 1.752639 7 H 2.090432 3.040291 2.739738 1.072004 2.545051 8 H 2.092967 2.420121 3.476103 1.073626 3.746496 9 C 2.989557 3.732017 2.525842 3.161521 2.753649 10 H 3.732017 4.603862 3.073873 3.746537 2.928490 11 C 3.161521 3.746537 3.302399 3.015364 3.670298 12 C 2.525842 3.073873 1.565461 3.302399 2.172766 13 H 2.967255 3.254988 3.424022 2.957519 4.042722 14 H 3.983833 4.620208 4.215205 3.525296 4.409962 15 H 2.753649 2.928490 2.172766 3.670298 3.056338 16 H 3.452869 3.992610 2.173678 4.257993 2.494766 6 7 8 9 10 6 H 0.000000 7 H 3.706781 0.000000 8 H 4.214656 1.821424 0.000000 9 C 3.452869 2.967255 3.983833 0.000000 10 H 3.992610 3.254988 4.620208 1.076152 0.000000 11 C 4.257993 2.957519 3.525296 1.315995 2.073563 12 C 2.173678 3.424022 4.215205 1.507997 2.207420 13 H 4.251584 3.259356 3.253835 2.090432 3.040291 14 H 5.226375 3.253835 3.881324 2.092967 2.420121 15 H 2.494766 4.042722 4.409962 2.141753 3.042270 16 H 2.463068 4.251584 5.226375 2.143402 2.425799 11 12 13 14 15 11 C 0.000000 12 C 2.490838 0.000000 13 H 1.072003 2.739738 0.000000 14 H 1.073626 3.476103 1.821424 0.000000 15 H 2.687352 1.084177 2.545051 3.746496 0.000000 16 H 3.326347 1.085016 3.706781 4.214656 1.752639 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6941118 3.2758805 2.1927925 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 226.2412460355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684108549 A.U. after 8 cycles Convg = 0.8224D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001796848 -0.001050253 -0.000055079 2 1 -0.000076201 -0.000167365 -0.000003463 3 6 -0.000425360 0.001114704 -0.001368469 4 6 -0.007040942 -0.000424517 -0.000210021 5 1 0.000312770 0.000255614 0.000095491 6 1 0.000327686 0.000258433 -0.000339067 7 1 -0.000495538 0.000091879 -0.000278605 8 1 -0.000971837 -0.000078485 0.000053256 9 6 0.001796847 -0.001050251 0.000055085 10 1 0.000076200 -0.000167364 0.000003464 11 6 0.007040956 -0.000424540 0.000209989 12 6 0.000425364 0.001114702 0.001368468 13 1 0.000495526 0.000091881 0.000278631 14 1 0.000971835 -0.000078489 -0.000053255 15 1 -0.000312770 0.000255615 -0.000095492 16 1 -0.000327687 0.000258434 0.000339068 ------------------------------------------------------------------- Cartesian Forces: Max 0.007040956 RMS 0.001570702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070770 Magnitude of corrector gradient = 0.0109063582 Magnitude of analytic gradient = 0.0108821452 Magnitude of difference = 0.0023043130 Angle between gradients (degrees)= 12.1410 Pt 19 Step number 3 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 -1.466672 0.017861 0.287713 2 1 0 -1.930246 -0.080628 1.253829 3 6 0 -0.747027 -1.198304 -0.236643 4 6 0 -1.472164 1.182798 -0.325426 5 1 0 -0.768560 -1.212973 -1.319975 6 1 0 -1.224362 -2.104806 0.118150 7 1 0 -1.006412 1.320722 -1.281661 8 1 0 -1.938541 2.049409 0.104432 9 6 0 1.466672 0.017857 -0.287713 10 1 0 1.930246 -0.080632 -1.253829 11 6 0 1.472167 1.182795 0.325426 12 6 0 0.747024 -1.198305 0.236643 13 1 0 1.006415 1.320720 1.281661 14 1 0 1.938546 2.049405 -0.104432 15 1 0 0.768557 -1.212975 1.319975 16 1 0 1.224357 -2.104808 -0.118150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076095 0.000000 3 C 1.507280 2.206969 0.000000 4 C 1.316454 2.073676 2.490653 0.000000 5 H 2.141722 3.042399 1.083646 2.687732 0.000000 6 H 2.143170 2.425971 1.084192 3.326635 1.752520 7 H 2.090986 3.040717 2.739495 1.072536 2.545123 8 H 2.093667 2.420380 3.476158 1.073919 3.747123 9 C 2.989251 3.731636 2.526285 3.161529 2.752593 10 H 3.731636 4.603450 3.074353 3.746276 2.927477 11 C 3.161529 3.746276 3.303085 3.015410 3.669865 12 C 2.526285 3.074353 1.567223 3.303085 2.172618 13 H 2.966738 3.254002 3.424220 2.957213 4.042109 14 H 3.984527 4.620548 4.216324 3.526016 4.410110 15 H 2.752593 2.927477 2.172618 3.669864 3.054843 16 H 3.451389 3.991385 2.173050 4.257059 2.492283 6 7 8 9 10 6 H 0.000000 7 H 3.706914 0.000000 8 H 4.215180 1.822390 0.000000 9 C 3.451389 2.966738 3.984527 0.000000 10 H 3.991385 3.254002 4.620548 1.076095 0.000000 11 C 4.257059 2.957213 3.526016 1.316454 2.073676 12 C 2.173050 3.424220 4.216324 1.507280 2.206969 13 H 4.250218 3.259156 3.254170 2.090986 3.040717 14 H 5.225992 3.254170 3.882709 2.093667 2.420380 15 H 2.492283 4.042109 4.410110 2.141722 3.042399 16 H 2.460095 4.250218 5.225992 2.143170 2.425971 11 12 13 14 15 11 C 0.000000 12 C 2.490653 0.000000 13 H 1.072536 2.739495 0.000000 14 H 1.073919 3.476158 1.822390 0.000000 15 H 2.687732 1.083646 2.545123 3.747123 0.000000 16 H 3.326635 1.084192 3.706914 4.215180 1.752520 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936849 3.2755693 2.1926452 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 226.2311010944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684109321 A.U. after 8 cycles Convg = 0.6918D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002060167 -0.000354631 -0.000329162 2 1 -0.000110474 -0.000203998 0.000025961 3 6 0.000836568 0.001371536 -0.001027554 4 6 -0.006914008 -0.000766821 -0.000232873 5 1 0.000100878 0.000251836 -0.000236974 6 1 -0.000100961 -0.000131631 -0.000256664 7 1 -0.000732057 0.000085408 0.000063092 8 1 -0.000807169 -0.000251687 -0.000027566 9 6 0.002060166 -0.000354636 0.000329167 10 1 0.000110474 -0.000203997 -0.000025962 11 6 0.006914007 -0.000766840 0.000232865 12 6 -0.000836566 0.001371537 0.001027553 13 1 0.000732054 0.000085405 -0.000063084 14 1 0.000807170 -0.000251686 0.000027564 15 1 -0.000100878 0.000251836 0.000236974 16 1 0.000100961 -0.000131632 0.000256664 ------------------------------------------------------------------- Cartesian Forces: Max 0.006914008 RMS 0.001555922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029894 Magnitude of corrector gradient = 0.0107609672 Magnitude of analytic gradient = 0.0107797431 Magnitude of difference = 0.0014840679 Angle between gradients (degrees)= 7.9005 Pt 19 Step number 4 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 = 0.31263 NET REACTION COORDINATE UP TO THIS POINT = 5.96327 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474664 0.015909 0.286965 2 1 0 -1.935372 -0.090156 1.253824 3 6 0 -0.743331 -1.193650 -0.240881 4 6 0 -1.499682 1.180173 -0.326201 5 1 0 -0.760990 -1.200467 -1.324932 6 1 0 -1.223585 -2.103804 0.103495 7 1 0 -1.037547 1.325540 -1.282835 8 1 0 -1.977503 2.039643 0.105091 9 6 0 1.474664 0.015906 -0.286965 10 1 0 1.935372 -0.090160 -1.253823 11 6 0 1.499685 1.180170 0.326201 12 6 0 0.743328 -1.193651 0.240881 13 1 0 1.037550 1.325538 1.282835 14 1 0 1.977508 2.039638 -0.105091 15 1 0 0.760987 -1.200468 1.324932 16 1 0 1.223580 -2.103807 -0.103495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076252 0.000000 3 C 1.508808 2.207443 0.000000 4 C 1.316096 2.073654 2.492866 0.000000 5 H 2.141754 3.043344 1.084215 2.685251 0.000000 6 H 2.142402 2.425835 1.085182 3.323459 1.752260 7 H 2.090568 3.040546 2.741997 1.072310 2.541450 8 H 2.093185 2.420207 3.478082 1.073784 3.744753 9 C 3.004651 3.743477 2.526786 3.194338 2.748651 10 H 3.743477 4.612044 3.069070 3.778072 2.916882 11 C 3.194338 3.778072 3.314773 3.069501 3.674823 12 C 2.526786 3.069070 1.562770 3.314773 2.171357 13 H 3.003015 3.292916 3.440865 3.007935 4.051653 14 H 4.020780 4.657606 4.227949 3.588652 4.414256 15 H 2.748651 2.916882 2.171357 3.674823 3.055845 16 H 3.453430 3.984480 2.171635 4.272035 2.499290 6 7 8 9 10 6 H 0.000000 7 H 3.703637 0.000000 8 H 4.211478 1.822031 0.000000 9 C 3.453430 3.003015 4.020780 0.000000 10 H 3.984480 3.292916 4.657606 1.076252 0.000000 11 C 4.272035 3.007935 3.588652 1.316096 2.073654 12 C 2.171635 3.440865 4.227949 1.508808 2.207443 13 H 4.273636 3.299801 3.314750 2.090568 3.040546 14 H 5.240097 3.314750 3.960591 2.093185 2.420207 15 H 2.499290 4.051653 4.414256 2.141754 3.043344 16 H 2.455903 4.273636 5.240097 2.142402 2.425835 11 12 13 14 15 11 C 0.000000 12 C 2.492866 0.000000 13 H 1.072310 2.741997 0.000000 14 H 1.073784 3.478082 1.822031 0.000000 15 H 2.685251 1.084215 2.541450 3.744753 0.000000 16 H 3.323459 1.085182 3.703637 4.211478 1.752260 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7149295 3.2147321 2.1707197 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 225.7625502562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685134731 A.U. after 10 cycles Convg = 0.5510D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427228 -0.000942413 -0.000214934 2 1 -0.000003572 -0.000142591 -0.000021616 3 6 -0.001188775 0.001182599 -0.001470030 4 6 -0.006078087 -0.000456931 0.000012862 5 1 0.000337923 0.000247407 0.000077681 6 1 0.000365377 0.000258026 -0.000331742 7 1 -0.000494394 0.000057671 -0.000221400 8 1 -0.000831819 -0.000203760 0.000008611 9 6 0.001427230 -0.000942429 0.000214927 10 1 0.000003574 -0.000142595 0.000021615 11 6 0.006078047 -0.000456918 -0.000012793 12 6 0.001188775 0.001182601 0.001470031 13 1 0.000494434 0.000057664 0.000221338 14 1 0.000831812 -0.000203767 -0.000008606 15 1 -0.000337923 0.000247408 -0.000077683 16 1 -0.000365375 0.000258026 0.000331741 ------------------------------------------------------------------- Cartesian Forces: Max 0.006078087 RMS 0.001394013 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 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 -1.474471 0.015535 0.286879 2 1 0 -1.934545 -0.090129 1.253955 3 6 0 -0.745484 -1.193293 -0.241527 4 6 0 -1.499441 1.180228 -0.326181 5 1 0 -0.759914 -1.200192 -1.324954 6 1 0 -1.221887 -2.103873 0.103663 7 1 0 -1.037651 1.325139 -1.283395 8 1 0 -1.978733 2.039322 0.104772 9 6 0 1.474471 0.015532 -0.286879 10 1 0 1.934545 -0.090134 -1.253955 11 6 0 1.499444 1.180225 0.326181 12 6 0 0.745482 -1.193294 0.241527 13 1 0 1.037654 1.325137 1.283395 14 1 0 1.978738 2.039318 -0.104772 15 1 0 0.759912 -1.200193 1.324954 16 1 0 1.221883 -2.103876 -0.103663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076136 0.000000 3 C 1.507282 2.206196 0.000000 4 C 1.316425 2.073633 2.491830 0.000000 5 H 2.141633 3.043480 1.083545 2.685302 0.000000 6 H 2.142255 2.426153 1.084100 3.323721 1.752428 7 H 2.090845 3.040649 2.741049 1.072617 2.540897 8 H 2.093599 2.420152 3.477157 1.074003 3.744874 9 C 3.004240 3.742556 2.528145 3.194091 2.747373 10 H 3.742556 4.610800 3.069940 3.777148 2.915027 11 C 3.194091 3.777148 3.315959 3.069021 3.673871 12 C 2.528145 3.069940 1.567266 3.315959 2.172586 13 H 3.003144 3.292084 3.442013 3.008087 4.051175 14 H 4.021658 4.657732 4.229640 3.589538 4.414009 15 H 2.747373 2.915027 2.172586 3.673871 3.054813 16 H 3.451775 3.982630 2.172257 4.270885 2.497142 6 7 8 9 10 6 H 0.000000 7 H 3.703511 0.000000 8 H 4.211755 1.822827 0.000000 9 C 3.451775 3.003143 4.021658 0.000000 10 H 3.982630 3.292083 4.657732 1.076136 0.000000 11 C 4.270885 3.008087 3.589538 1.316425 2.073633 12 C 2.172257 3.442013 4.229640 1.507282 2.206196 13 H 4.272634 3.300803 3.316294 2.090845 3.040649 14 H 5.239606 3.316293 3.963014 2.093599 2.420152 15 H 2.497142 4.051175 4.414009 2.141633 3.043480 16 H 2.452549 4.272634 5.239606 2.142255 2.426153 11 12 13 14 15 11 C 0.000000 12 C 2.491830 0.000000 13 H 1.072617 2.741049 0.000000 14 H 1.074003 3.477157 1.822827 0.000000 15 H 2.685302 1.083545 2.540897 3.744874 0.000000 16 H 3.323721 1.084100 3.703511 4.211755 1.752428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156195 3.2137571 2.1705609 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 225.7511974494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685137261 A.U. after 8 cycles Convg = 0.8660D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001842556 -0.000260427 -0.000368776 2 1 -0.000075002 -0.000168791 0.000042800 3 6 0.001472823 0.001315344 -0.000825087 4 6 -0.006169985 -0.000706407 -0.000018300 5 1 0.000049833 0.000234374 -0.000316216 6 1 -0.000214930 -0.000210646 -0.000235858 7 1 -0.000626782 0.000085672 -0.000012490 8 1 -0.000591494 -0.000289108 -0.000021824 9 6 0.001842552 -0.000260418 0.000368792 10 1 0.000074997 -0.000168784 -0.000042801 11 6 0.006170031 -0.000706453 0.000018220 12 6 -0.001472817 0.001315343 0.000825087 13 1 0.000626735 0.000085677 0.000012560 14 1 0.000591498 -0.000289102 0.000021818 15 1 -0.000049832 0.000234374 0.000316216 16 1 0.000214929 -0.000210646 0.000235858 ------------------------------------------------------------------- Cartesian Forces: Max 0.006170031 RMS 0.001413051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000098133 Magnitude of corrector gradient = 0.0095295855 Magnitude of analytic gradient = 0.0097899027 Magnitude of difference = 0.0027804506 Angle between gradients (degrees)= 16.4777 Pt 20 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474495 0.015791 0.286864 2 1 0 -1.934371 -0.090102 1.254070 3 6 0 -0.743869 -1.193429 -0.241231 4 6 0 -1.499530 1.180077 -0.326063 5 1 0 -0.760555 -1.199957 -1.325247 6 1 0 -1.223370 -2.103889 0.102934 7 1 0 -1.038034 1.325322 -1.283117 8 1 0 -1.977304 2.039280 0.105376 9 6 0 1.474495 0.015788 -0.286864 10 1 0 1.934370 -0.090107 -1.254070 11 6 0 1.499533 1.180074 0.326063 12 6 0 0.743866 -1.193431 0.241231 13 1 0 1.038037 1.325320 1.283117 14 1 0 1.977309 2.039275 -0.105376 15 1 0 0.760553 -1.199959 1.325247 16 1 0 1.223366 -2.103892 -0.102934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076190 0.000000 3 C 1.508281 2.206932 0.000000 4 C 1.316005 2.073466 2.492339 0.000000 5 H 2.141648 3.043434 1.084164 2.684961 0.000000 6 H 2.142414 2.426102 1.085039 3.323362 1.752424 7 H 2.090505 3.040422 2.741563 1.072393 2.540828 8 H 2.092908 2.419837 3.477342 1.073610 3.744304 9 C 3.004282 3.742466 2.526940 3.194047 2.748040 10 H 3.742466 4.610631 3.068571 3.777067 2.915383 11 C 3.194047 3.777067 3.314844 3.069145 3.674149 12 C 2.526940 3.068571 1.564009 3.314844 2.171907 13 H 3.003365 3.292335 3.441355 3.008289 4.051607 14 H 4.020360 4.656563 4.227723 3.588222 4.413232 15 H 2.748040 2.915383 2.171907 3.674149 3.055959 16 H 3.453035 3.983479 2.172114 4.271815 2.499418 6 7 8 9 10 6 H 0.000000 7 H 3.703374 0.000000 8 H 4.211208 1.822053 0.000000 9 C 3.453035 3.003365 4.020360 0.000000 10 H 3.983479 3.292335 4.656563 1.076190 0.000000 11 C 4.271815 3.008289 3.588222 1.316005 2.073466 12 C 2.172114 3.441355 4.227723 1.508281 2.206932 13 H 4.273906 3.300853 3.314980 2.090505 3.040422 14 H 5.239614 3.314981 3.960225 2.092908 2.419837 15 H 2.499418 4.051607 4.413232 2.141648 3.043434 16 H 2.455381 4.273906 5.239614 2.142414 2.426102 11 12 13 14 15 11 C 0.000000 12 C 2.492339 0.000000 13 H 1.072394 2.741563 0.000000 14 H 1.073610 3.477342 1.822053 0.000000 15 H 2.684961 1.084164 2.540828 3.744304 0.000000 16 H 3.323362 1.085039 3.703374 4.211208 1.752424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7158196 3.2149091 2.1710612 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 225.7741314572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685137792 A.U. after 8 cycles Convg = 0.8176D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001498740 -0.000915664 -0.000120659 2 1 -0.000049984 -0.000156669 0.000012885 3 6 -0.000511692 0.001081501 -0.001375544 4 6 -0.006069014 -0.000450689 -0.000173132 5 1 0.000287071 0.000238494 0.000057236 6 1 0.000273570 0.000214930 -0.000320685 7 1 -0.000519196 0.000067028 -0.000164544 8 1 -0.000844998 -0.000078922 0.000061214 9 6 0.001498742 -0.000915685 0.000120644 10 1 0.000049990 -0.000156676 -0.000012887 11 6 0.006068956 -0.000450666 0.000173227 12 6 0.000511690 0.001081504 0.001375544 13 1 0.000519252 0.000067020 0.000164462 14 1 0.000844991 -0.000078931 -0.000061208 15 1 -0.000287071 0.000238495 -0.000057238 16 1 -0.000273567 0.000214930 0.000320685 ------------------------------------------------------------------- Cartesian Forces: Max 0.006069014 RMS 0.001367895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000057290 Magnitude of corrector gradient = 0.0095345178 Magnitude of analytic gradient = 0.0094770572 Magnitude of difference = 0.0021262290 Angle between gradients (degrees)= 12.8380 Pt 20 Step number 3 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 -1.474346 0.015545 0.286886 2 1 0 -1.934181 -0.090044 1.254119 3 6 0 -0.744888 -1.193302 -0.241426 4 6 0 -1.499463 1.180211 -0.326140 5 1 0 -0.759820 -1.200152 -1.325005 6 1 0 -1.222104 -2.103816 0.103450 7 1 0 -1.037853 1.325141 -1.283470 8 1 0 -1.978231 2.039381 0.105057 9 6 0 1.474346 0.015542 -0.286886 10 1 0 1.934180 -0.090048 -1.254119 11 6 0 1.499465 1.180208 0.326140 12 6 0 0.744885 -1.193304 0.241426 13 1 0 1.037856 1.325138 1.283470 14 1 0 1.978236 2.039377 -0.105057 15 1 0 0.759818 -1.200154 1.325005 16 1 0 1.222099 -2.103819 -0.103450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076167 0.000000 3 C 1.507493 2.206411 0.000000 4 C 1.316389 2.073583 2.492013 0.000000 5 H 2.141649 3.043574 1.083703 2.685318 0.000000 6 H 2.142187 2.426185 1.084301 3.323599 1.752369 7 H 2.090834 3.040642 2.741211 1.072646 2.540892 8 H 2.093532 2.420069 3.477273 1.073929 3.744887 9 C 3.003997 3.742178 2.527522 3.193984 2.747199 10 H 3.742178 4.610366 3.069222 3.776852 2.914618 11 C 3.193984 3.776852 3.315540 3.069045 3.673794 12 C 2.527522 3.069222 1.566068 3.315540 2.172071 13 H 3.003227 3.291900 3.441806 3.008294 4.051280 14 H 4.021174 4.657123 4.228973 3.589071 4.413589 15 H 2.747199 2.914618 2.172071 3.673794 3.054808 16 H 3.451794 3.982510 2.171892 4.270989 2.497361 6 7 8 9 10 6 H 0.000000 7 H 3.703409 0.000000 8 H 4.211629 1.822761 0.000000 9 C 3.451794 3.003227 4.021174 0.000000 10 H 3.982510 3.291900 4.657123 1.076167 0.000000 11 C 4.270989 3.008294 3.589071 1.316389 2.073583 12 C 2.171892 3.441806 4.228973 1.507493 2.206411 13 H 4.272891 3.301174 3.315959 2.090833 3.040642 14 H 5.239437 3.315959 3.962042 2.093532 2.420069 15 H 2.497361 4.051280 4.413589 2.141649 3.043574 16 H 2.452944 4.272891 5.239437 2.142187 2.426185 11 12 13 14 15 11 C 0.000000 12 C 2.492013 0.000000 13 H 1.072645 2.741211 0.000000 14 H 1.073929 3.477273 1.822761 0.000000 15 H 2.685318 1.083703 2.540892 3.744887 0.000000 16 H 3.323599 1.084301 3.703409 4.211629 1.752369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156363 3.2144536 2.1708859 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 225.7634688919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685138630 A.U. after 8 cycles Convg = 0.4555D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001779620 -0.000296346 -0.000320395 2 1 -0.000064452 -0.000180472 0.000024383 3 6 0.000847170 0.001251581 -0.001031061 4 6 -0.006111828 -0.000715985 -0.000073683 5 1 0.000091978 0.000243630 -0.000226063 6 1 -0.000107658 -0.000128900 -0.000251689 7 1 -0.000629225 0.000082790 0.000005169 8 1 -0.000651537 -0.000256288 -0.000012955 9 6 0.001779617 -0.000296335 0.000320410 10 1 0.000064445 -0.000180466 -0.000024381 11 6 0.006111880 -0.000716033 0.000073593 12 6 -0.000847163 0.001251579 0.001031060 13 1 0.000629173 0.000082797 -0.000005089 14 1 0.000651542 -0.000256282 0.000012949 15 1 -0.000091977 0.000243631 0.000226065 16 1 0.000107655 -0.000128899 0.000251690 ------------------------------------------------------------------- Cartesian Forces: Max 0.006111880 RMS 0.001380195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029825 Magnitude of corrector gradient = 0.0094532769 Magnitude of analytic gradient = 0.0095622712 Magnitude of difference = 0.0015155273 Angle between gradients (degrees)= 9.1190 Pt 20 Step number 4 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 = 0.31349 NET REACTION COORDINATE UP TO THIS POINT = 6.27676 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481986 0.013454 0.286006 2 1 0 -1.937625 -0.099709 1.254540 3 6 0 -0.741078 -1.188418 -0.246302 4 6 0 -1.526922 1.177447 -0.326642 5 1 0 -0.751146 -1.186616 -1.330520 6 1 0 -1.220894 -2.102896 0.087387 7 1 0 -1.069374 1.329981 -1.284865 8 1 0 -2.015762 2.029356 0.106844 9 6 0 1.481986 0.013450 -0.286006 10 1 0 1.937625 -0.099714 -1.254540 11 6 0 1.526925 1.177443 0.326642 12 6 0 0.741076 -1.188419 0.246302 13 1 0 1.069376 1.329978 1.284865 14 1 0 2.015766 2.029352 -0.106844 15 1 0 0.751143 -1.186617 1.330520 16 1 0 1.220889 -2.102898 -0.087387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076323 0.000000 3 C 1.508904 2.206703 0.000000 4 C 1.316144 2.073630 2.494257 0.000000 5 H 2.141834 3.044936 1.084266 2.682982 0.000000 6 H 2.141624 2.426665 1.085284 3.320500 1.752339 7 H 2.090724 3.040798 2.743851 1.072758 2.537048 8 H 2.093055 2.419966 3.479022 1.073603 3.742692 9 C 3.018664 3.752310 2.527465 3.226464 2.741906 10 H 3.752310 4.616606 3.062233 3.807259 2.901141 11 C 3.226464 3.807259 3.327071 3.122941 3.677576 12 C 2.527465 3.062233 1.561870 3.327071 2.170967 13 H 3.039804 3.329712 3.458979 3.059572 4.060515 14 H 4.056162 4.692075 4.239538 3.650300 4.415386 15 H 2.741906 2.901140 2.170967 3.677576 3.055815 16 H 3.453101 3.973632 2.170448 4.285834 2.504771 6 7 8 9 10 6 H 0.000000 7 H 3.700091 0.000000 8 H 4.208052 1.822534 0.000000 9 C 3.453101 3.039804 4.056162 0.000000 10 H 3.973632 3.329713 4.692075 1.076323 0.000000 11 C 4.285834 3.059573 3.650300 1.316144 2.073630 12 C 2.170448 3.458979 4.239538 1.508904 2.206703 13 H 4.296966 3.343316 3.375639 2.090724 3.040799 14 H 5.252539 3.375640 4.037187 2.093055 2.419965 15 H 2.504771 4.060516 4.415386 2.141834 3.044936 16 H 2.448030 4.296966 5.252539 2.141624 2.426666 11 12 13 14 15 11 C 0.000000 12 C 2.494257 0.000000 13 H 1.072758 2.743851 0.000000 14 H 1.073603 3.479023 1.822534 0.000000 15 H 2.682982 1.084266 2.537048 3.742692 0.000000 16 H 3.320500 1.085284 3.700091 4.208052 1.752339 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7378030 3.1558905 2.1497066 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 225.3144770238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686041203 A.U. after 10 cycles Convg = 0.4548D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236596 -0.000771486 -0.000281063 2 1 0.000015589 -0.000121295 -0.000029733 3 6 -0.001096271 0.001069414 -0.001400953 4 6 -0.005091538 -0.000594878 -0.000044109 5 1 0.000300818 0.000225607 0.000100928 6 1 0.000303804 0.000286110 -0.000340269 7 1 -0.000565831 0.000016109 -0.000073706 8 1 -0.000773874 -0.000109575 0.000063840 9 6 0.001236607 -0.000771554 0.000280997 10 1 -0.000015577 -0.000121319 0.000029734 11 6 0.005091397 -0.000594775 0.000044368 12 6 0.001096263 0.001069430 0.001400948 13 1 0.000565970 0.000016094 0.000073504 14 1 0.000773853 -0.000109599 -0.000063824 15 1 -0.000300818 0.000225608 -0.000100927 16 1 -0.000303798 0.000286106 0.000340267 ------------------------------------------------------------------- Cartesian Forces: Max 0.005091538 RMS 0.001193534 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 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 -1.481902 0.013146 0.285871 2 1 0 -1.937048 -0.099624 1.254557 3 6 0 -0.743168 -1.188045 -0.246873 4 6 0 -1.526532 1.177426 -0.326575 5 1 0 -0.750216 -1.186417 -1.330483 6 1 0 -1.219735 -2.102786 0.087489 7 1 0 -1.070300 1.329414 -1.285366 8 1 0 -2.017213 2.028988 0.106569 9 6 0 1.481902 0.013142 -0.285871 10 1 0 1.937048 -0.099629 -1.254557 11 6 0 1.526535 1.177423 0.326575 12 6 0 0.743165 -1.188047 0.246873 13 1 0 1.070304 1.329412 1.285366 14 1 0 2.017217 2.028984 -0.106569 15 1 0 0.750214 -1.186419 1.330483 16 1 0 1.219731 -2.102789 -0.087489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076210 0.000000 3 C 1.507449 2.205516 0.000000 4 C 1.316294 2.073489 2.493084 0.000000 5 H 2.141708 3.045015 1.083634 2.682956 0.000000 6 H 2.141321 2.426776 1.084281 3.320446 1.752377 7 H 2.090637 3.040495 2.742825 1.072627 2.536513 8 H 2.093401 2.419772 3.478134 1.074029 3.742891 9 C 3.018447 3.751646 2.528895 3.226126 2.740896 10 H 3.751646 4.615655 3.063272 3.806364 2.899700 11 C 3.226126 3.806364 3.328037 3.122151 3.676571 12 C 2.528895 3.063272 1.566196 3.328037 2.172151 13 H 3.040609 3.329753 3.460351 3.060230 4.060339 14 H 4.057271 4.692531 4.241307 3.651262 4.415366 15 H 2.740896 2.899700 2.172151 3.676571 3.054837 16 H 3.451868 3.972280 2.171435 4.284732 2.503090 6 7 8 9 10 6 H 0.000000 7 H 3.699603 0.000000 8 H 4.208075 1.823055 0.000000 9 C 3.451868 3.040608 4.057271 0.000000 10 H 3.972280 3.329753 4.692531 1.076210 0.000000 11 C 4.284732 3.060230 3.651262 1.316294 2.073489 12 C 2.171435 3.460350 4.241307 1.507449 2.205516 13 H 4.296414 3.345272 3.378125 2.090637 3.040495 14 H 5.252337 3.378124 4.040056 2.093401 2.419772 15 H 2.503090 4.060339 4.415366 2.141708 3.045015 16 H 2.445733 4.296413 5.252337 2.141321 2.426776 11 12 13 14 15 11 C 0.000000 12 C 2.493084 0.000000 13 H 1.072627 2.742825 0.000000 14 H 1.074029 3.478134 1.823054 0.000000 15 H 2.682956 1.083634 2.536513 3.742891 0.000000 16 H 3.320446 1.084281 3.699603 4.208075 1.752377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7389751 3.1549272 2.1495767 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 225.3082276959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686042784 A.U. after 8 cycles Convg = 0.7769D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001559873 -0.000283786 -0.000316667 2 1 -0.000038887 -0.000145986 0.000038121 3 6 0.001424701 0.001151536 -0.000814298 4 6 -0.005524886 -0.000572083 0.000124425 5 1 0.000034354 0.000229340 -0.000279930 6 1 -0.000183643 -0.000169457 -0.000239546 7 1 -0.000493538 0.000088326 -0.000126498 8 1 -0.000449096 -0.000297881 -0.000016942 9 6 0.001559867 -0.000283727 0.000316717 10 1 0.000038875 -0.000145968 -0.000038119 11 6 0.005525002 -0.000572209 -0.000124658 12 6 -0.001424689 0.001151526 0.000814303 13 1 0.000493416 0.000088344 0.000126692 14 1 0.000449112 -0.000297861 0.000016925 15 1 -0.000034355 0.000229340 0.000279926 16 1 0.000183639 -0.000169455 0.000239549 ------------------------------------------------------------------- Cartesian Forces: Max 0.005525002 RMS 0.001263841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000088728 Magnitude of corrector gradient = 0.0083129232 Magnitude of analytic gradient = 0.0087561439 Magnitude of difference = 0.0025965515 Angle between gradients (degrees)= 17.2467 Pt 21 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481852 0.013382 0.285903 2 1 0 -1.936765 -0.099581 1.254714 3 6 0 -0.741515 -1.188239 -0.246585 4 6 0 -1.526750 1.177330 -0.326525 5 1 0 -0.750952 -1.186134 -1.330747 6 1 0 -1.220988 -2.102821 0.086787 7 1 0 -1.070049 1.329696 -1.285148 8 1 0 -2.015471 2.029052 0.107191 9 6 0 1.481852 0.013379 -0.285903 10 1 0 1.936765 -0.099585 -1.254714 11 6 0 1.526753 1.177326 0.326525 12 6 0 0.741512 -1.188241 0.246585 13 1 0 1.070051 1.329694 1.285147 14 1 0 2.015476 2.029048 -0.107191 15 1 0 0.750950 -1.186135 1.330747 16 1 0 1.220983 -2.102823 -0.086787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076244 0.000000 3 C 1.508488 2.206286 0.000000 4 C 1.316001 2.073386 2.493773 0.000000 5 H 2.141637 3.044891 1.084206 2.682589 0.000000 6 H 2.141498 2.426801 1.085122 3.320196 1.752327 7 H 2.090566 3.040547 2.743455 1.072730 2.536395 8 H 2.092753 2.419521 3.478374 1.073494 3.742204 9 C 3.018361 3.751427 2.527606 3.226162 2.741522 10 H 3.751427 4.615351 3.061809 3.806308 2.900033 11 C 3.226162 3.806308 3.327070 3.122555 3.677014 12 C 2.527606 3.061809 1.562877 3.327070 2.171504 13 H 3.040292 3.329369 3.459474 3.060078 4.060584 14 H 4.055704 4.691061 4.239265 3.649780 4.414477 15 H 2.741522 2.900033 2.171504 3.677014 3.056021 16 H 3.452903 3.972905 2.171036 4.285664 2.505252 6 7 8 9 10 6 H 0.000000 7 H 3.699616 0.000000 8 H 4.207611 1.822506 0.000000 9 C 3.452903 3.040293 4.055704 0.000000 10 H 3.972905 3.329369 4.691061 1.076244 0.000000 11 C 4.285664 3.060079 3.649780 1.316001 2.073386 12 C 2.171036 3.459475 4.239265 1.508488 2.206286 13 H 4.297334 3.344614 3.375964 2.090566 3.040547 14 H 5.252110 3.375965 4.036644 2.092753 2.419521 15 H 2.505252 4.060585 4.414477 2.141637 3.044891 16 H 2.448132 4.297335 5.252110 2.141498 2.426801 11 12 13 14 15 11 C 0.000000 12 C 2.493773 0.000000 13 H 1.072730 2.743455 0.000000 14 H 1.073494 3.478374 1.822507 0.000000 15 H 2.682589 1.084206 2.536395 3.742204 0.000000 16 H 3.320196 1.085122 3.699616 4.207611 1.752327 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387409 3.1560740 2.1500341 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 225.3273542510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686043238 A.U. after 8 cycles Convg = 0.7489D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001257144 -0.000813949 -0.000169773 2 1 -0.000024594 -0.000137641 0.000021139 3 6 -0.000569765 0.001012910 -0.001331945 4 6 -0.005155275 -0.000504962 -0.000167674 5 1 0.000285510 0.000217869 0.000066369 6 1 0.000249754 0.000209359 -0.000306079 7 1 -0.000539218 0.000038391 -0.000083246 8 1 -0.000777522 -0.000021969 0.000090567 9 6 0.001257148 -0.000814012 0.000169724 10 1 0.000024607 -0.000137660 -0.000021141 11 6 0.005155154 -0.000504867 0.000167894 12 6 0.000569759 0.001012918 0.001331939 13 1 0.000539340 0.000038373 0.000083068 14 1 0.000777506 -0.000021988 -0.000090553 15 1 -0.000285509 0.000217870 -0.000066366 16 1 -0.000249750 0.000209359 0.000306078 ------------------------------------------------------------------- Cartesian Forces: Max 0.005155275 RMS 0.001181833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056894 Magnitude of corrector gradient = 0.0083681580 Magnitude of analytic gradient = 0.0081879812 Magnitude of difference = 0.0020768031 Angle between gradients (degrees)= 14.3586 Pt 21 Step number 3 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 -1.481739 0.013139 0.285895 2 1 0 -1.936621 -0.099528 1.254739 3 6 0 -0.742652 -1.188065 -0.246776 4 6 0 -1.526570 1.177431 -0.326572 5 1 0 -0.750127 -1.186372 -1.330482 6 1 0 -1.219807 -2.102719 0.087328 7 1 0 -1.070404 1.329406 -1.285512 8 1 0 -2.016770 2.029084 0.106789 9 6 0 1.481739 0.013135 -0.285895 10 1 0 1.936621 -0.099532 -1.254739 11 6 0 1.526572 1.177428 0.326572 12 6 0 0.742649 -1.188067 0.246776 13 1 0 1.070407 1.329403 1.285512 14 1 0 2.016775 2.029079 -0.106789 15 1 0 0.750125 -1.186374 1.330482 16 1 0 1.219802 -2.102721 -0.087328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076230 0.000000 3 C 1.507607 2.205680 0.000000 4 C 1.316322 2.073478 2.493285 0.000000 5 H 2.141671 3.045056 1.083733 2.682958 0.000000 6 H 2.141235 2.426818 1.084386 3.320361 1.752277 7 H 2.090712 3.040569 2.743001 1.072731 2.536481 8 H 2.093412 2.419752 3.478280 1.073969 3.742899 9 C 3.018136 3.751191 2.528305 3.226013 2.740658 10 H 3.751191 4.615137 3.062580 3.806024 2.899237 11 C 3.226013 3.806024 3.327711 3.122222 3.676512 12 C 2.528305 3.062580 1.565155 3.327711 2.171664 13 H 3.040598 3.329416 3.460164 3.060425 4.060406 14 H 4.056823 4.691915 4.240760 3.650876 4.415008 15 H 2.740658 2.899237 2.171664 3.676512 3.054748 16 H 3.451736 3.972019 2.171001 4.284763 2.503148 6 7 8 9 10 6 H 0.000000 7 H 3.699526 0.000000 8 H 4.208007 1.823091 0.000000 9 C 3.451736 3.040598 4.056823 0.000000 10 H 3.972019 3.329416 4.691915 1.076230 0.000000 11 C 4.284763 3.060424 3.650876 1.316322 2.073478 12 C 2.171000 3.460164 4.240761 1.507607 2.205680 13 H 4.296532 3.345630 3.377811 2.090712 3.040569 14 H 5.252132 3.377811 4.039196 2.093412 2.419752 15 H 2.503148 4.060406 4.415009 2.141671 3.045056 16 H 2.445852 4.296532 5.252133 2.141235 2.426818 11 12 13 14 15 11 C 0.000000 12 C 2.493285 0.000000 13 H 1.072730 2.743001 0.000000 14 H 1.073969 3.478280 1.823091 0.000000 15 H 2.682958 1.083733 2.536481 3.742899 0.000000 16 H 3.320362 1.084386 3.699526 4.208007 1.752277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388658 3.1555739 2.1498751 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 225.3187026416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686043892 A.U. after 8 cycles Convg = 0.4312D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001527311 -0.000240379 -0.000309569 2 1 -0.000033917 -0.000156686 0.000026286 3 6 0.000910925 0.001135027 -0.000984361 4 6 -0.005431891 -0.000641232 0.000064376 5 1 0.000067997 0.000233109 -0.000227633 6 1 -0.000123184 -0.000134290 -0.000240983 7 1 -0.000529335 0.000080056 -0.000061499 8 1 -0.000499643 -0.000275595 -0.000012151 9 6 0.001527309 -0.000240336 0.000309603 10 1 0.000033905 -0.000156673 -0.000026282 11 6 0.005431987 -0.000641331 -0.000064563 12 6 -0.000910914 0.001135020 0.000984362 13 1 0.000529236 0.000080072 0.000061658 14 1 0.000499654 -0.000275582 0.000012138 15 1 -0.000067997 0.000233110 0.000227632 16 1 0.000123179 -0.000134289 0.000240985 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431987 RMS 0.001230501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035319 Magnitude of corrector gradient = 0.0082627124 Magnitude of analytic gradient = 0.0085251640 Magnitude of difference = 0.0016184767 Angle between gradients (degrees)= 10.9191 Pt 21 Step number 4 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 = 0.31352 NET REACTION COORDINATE UP TO THIS POINT = 6.59028 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488963 0.011010 0.284900 2 1 0 -1.938418 -0.109211 1.255553 3 6 0 -0.738481 -1.183062 -0.252202 4 6 0 -1.553985 1.174513 -0.326873 5 1 0 -0.740790 -1.171860 -1.336512 6 1 0 -1.218650 -2.101746 0.069779 7 1 0 -1.102421 1.334207 -1.287119 8 1 0 -2.052427 2.018932 0.109807 9 6 0 1.488964 0.011007 -0.284900 10 1 0 1.938419 -0.109216 -1.255553 11 6 0 1.553987 1.174509 0.326873 12 6 0 0.738478 -1.183064 0.252202 13 1 0 1.102423 1.334205 1.287119 14 1 0 2.052432 2.018927 -0.109807 15 1 0 0.740787 -1.171862 1.336512 16 1 0 1.218645 -2.101749 -0.069779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076397 0.000000 3 C 1.509142 2.205976 0.000000 4 C 1.316143 2.073598 2.495753 0.000000 5 H 2.141944 3.046693 1.084371 2.680695 0.000000 6 H 2.140814 2.427822 1.085455 3.317176 1.752339 7 H 2.090816 3.040975 2.745934 1.073072 2.532507 8 H 2.092821 2.419654 3.479982 1.073395 3.740774 9 C 3.031950 3.759574 2.527524 3.258073 2.734385 10 H 3.759574 4.619039 3.053793 3.835008 2.883388 11 C 3.258073 3.835008 3.338994 3.175984 3.679443 12 C 2.527524 3.053793 1.560715 3.338994 2.170800 13 H 3.077429 3.366179 3.477797 3.112390 4.069550 14 H 4.090111 4.724412 4.249966 3.710309 4.414524 15 H 2.734385 2.883387 2.170800 3.679443 3.056163 16 H 3.452635 3.961535 2.169702 4.299705 2.511711 6 7 8 9 10 6 H 0.000000 7 H 3.696006 0.000000 8 H 4.204375 1.822844 0.000000 9 C 3.452636 3.077431 4.090111 0.000000 10 H 3.961536 3.366181 4.724412 1.076397 0.000000 11 C 4.299705 3.112391 3.710309 1.316143 2.073598 12 C 2.169702 3.477798 4.249966 1.509142 2.205976 13 H 4.321465 3.389401 3.436276 2.090816 3.040975 14 H 5.264236 3.436278 4.110730 2.092821 2.419654 15 H 2.511711 4.069551 4.414524 2.141944 3.046693 16 H 2.441288 4.321465 5.264235 2.140814 2.427822 11 12 13 14 15 11 C 0.000000 12 C 2.495753 0.000000 13 H 1.073073 2.745934 0.000000 14 H 1.073396 3.479982 1.822845 0.000000 15 H 2.680695 1.084371 2.532507 3.740774 0.000000 16 H 3.317176 1.085455 3.696006 4.204376 1.752339 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7616848 3.0993859 2.1294682 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 224.8894533408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686834154 A.U. after 9 cycles Convg = 0.7177D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001027475 -0.000705579 -0.000333830 2 1 0.000038086 -0.000092157 -0.000034122 3 6 -0.001296426 0.000988797 -0.001345870 4 6 -0.004195607 -0.000691700 -0.000063112 5 1 0.000322567 0.000199981 0.000158933 6 1 0.000323991 0.000329199 -0.000328561 7 1 -0.000592816 -0.000021896 -0.000003228 8 1 -0.000776800 -0.000006638 0.000106609 9 6 0.001027485 -0.000705730 0.000333698 10 1 -0.000038070 -0.000092199 0.000034123 11 6 0.004195418 -0.000691479 0.000063516 12 6 0.001296421 0.000988824 0.001345847 13 1 0.000593015 -0.000021917 0.000002939 14 1 0.000776761 -0.000006680 -0.000106581 15 1 -0.000322562 0.000199983 -0.000158920 16 1 -0.000323988 0.000329192 0.000328558 ------------------------------------------------------------------- Cartesian Forces: Max 0.004195607 RMS 0.001034570 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 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 -1.488981 0.010671 0.284698 2 1 0 -1.938078 -0.109028 1.255447 3 6 0 -0.740878 -1.182583 -0.252704 4 6 0 -1.553345 1.174442 -0.326767 5 1 0 -0.739560 -1.171771 -1.336285 6 1 0 -1.217355 -2.101534 0.070099 7 1 0 -1.104050 1.333412 -1.287737 8 1 0 -2.054866 2.018417 0.109251 9 6 0 1.488981 0.010668 -0.284698 10 1 0 1.938078 -0.109033 -1.255446 11 6 0 1.553348 1.174439 0.326767 12 6 0 0.740875 -1.182585 0.252704 13 1 0 1.104053 1.333410 1.287736 14 1 0 2.054870 2.018412 -0.109251 15 1 0 0.739557 -1.171773 1.336285 16 1 0 1.217350 -2.101537 -0.070099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076276 0.000000 3 C 1.507420 2.204615 0.000000 4 C 1.316204 2.073334 2.494225 0.000000 5 H 2.141818 3.046792 1.083636 2.680688 0.000000 6 H 2.140384 2.427874 1.084298 3.316988 1.752330 7 H 2.090542 3.040398 2.744708 1.072661 2.532026 8 H 2.093334 2.419385 3.479077 1.074210 3.741243 9 C 3.031908 3.759136 2.529257 3.257589 2.733202 10 H 3.759136 4.618351 3.055292 3.834031 2.881960 11 C 3.257589 3.834030 3.339882 3.174689 3.678025 12 C 2.529257 3.055292 1.565576 3.339882 2.171794 13 H 3.078888 3.366932 3.479504 3.113464 4.069438 14 H 4.092077 4.725678 4.252430 3.711983 4.414943 15 H 2.733202 2.881960 2.171794 3.678025 3.054573 16 H 3.451308 3.960289 2.170824 4.298217 2.509420 6 7 8 9 10 6 H 0.000000 7 H 3.695323 0.000000 8 H 4.204397 1.823418 0.000000 9 C 3.451308 3.078887 4.092077 0.000000 10 H 3.960289 3.366932 4.725679 1.076276 0.000000 11 C 4.298217 3.113464 3.711983 1.316204 2.073334 12 C 2.170824 3.479504 4.252430 1.507420 2.204615 13 H 4.320928 3.392460 3.440470 2.090542 3.040397 14 H 5.264369 3.440470 4.115540 2.093334 2.419386 15 H 2.509420 4.069438 4.414943 2.141818 3.046791 16 H 2.438738 4.320928 5.264369 2.140384 2.427874 11 12 13 14 15 11 C 0.000000 12 C 2.494225 0.000000 13 H 1.072660 2.744708 0.000000 14 H 1.074210 3.479077 1.823418 0.000000 15 H 2.680688 1.083636 2.532026 3.741243 0.000000 16 H 3.316988 1.084298 3.695323 4.204397 1.752330 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7635429 3.0983154 2.1293474 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 224.8870890992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686835179 A.U. after 8 cycles Convg = 0.8301D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001338016 -0.000227226 -0.000275714 2 1 -0.000017800 -0.000127404 0.000036629 3 6 0.001606167 0.001043391 -0.000744108 4 6 -0.005057962 -0.000410274 0.000262627 5 1 -0.000024492 0.000218290 -0.000297290 6 1 -0.000221949 -0.000204808 -0.000214655 7 1 -0.000369304 0.000093803 -0.000207033 8 1 -0.000242222 -0.000385763 -0.000056983 9 6 0.001338016 -0.000227089 0.000275815 10 1 0.000017785 -0.000127374 -0.000036626 11 6 0.005058111 -0.000410510 -0.000262992 12 6 -0.001606158 0.001043376 0.000744132 13 1 0.000369135 0.000093829 0.000207317 14 1 0.000242252 -0.000385724 0.000056952 15 1 0.000024487 0.000218289 0.000297273 16 1 0.000221950 -0.000204809 0.000214658 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058111 RMS 0.001166402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000129588 Magnitude of corrector gradient = 0.0072855246 Magnitude of analytic gradient = 0.0080810695 Magnitude of difference = 0.0030336298 Angle between gradients (degrees)= 21.9947 Pt 22 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488852 0.010966 0.284812 2 1 0 -1.937683 -0.109008 1.255688 3 6 0 -0.738896 -1.182897 -0.252400 4 6 0 -1.553782 1.174382 -0.326769 5 1 0 -0.740713 -1.171409 -1.336641 6 1 0 -1.218803 -2.101634 0.069274 7 1 0 -1.103157 1.333836 -1.287439 8 1 0 -2.052153 2.018605 0.110061 9 6 0 1.488853 0.010963 -0.284811 10 1 0 1.937684 -0.109013 -1.255688 11 6 0 1.553784 1.174378 0.326769 12 6 0 0.738893 -1.182898 0.252400 13 1 0 1.103159 1.333833 1.287439 14 1 0 2.052158 2.018601 -0.110061 15 1 0 0.740710 -1.171410 1.336641 16 1 0 1.218799 -2.101636 -0.069274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076311 0.000000 3 C 1.508754 2.205597 0.000000 4 C 1.315972 2.073316 2.495262 0.000000 5 H 2.141688 3.046572 1.084303 2.680234 0.000000 6 H 2.140668 2.427946 1.085294 3.316826 1.752280 7 H 2.090626 3.040679 2.745530 1.073022 2.531805 8 H 2.092477 2.419154 3.479316 1.073270 3.740188 9 C 3.031699 3.758814 2.527689 3.257749 2.734101 10 H 3.758814 4.617952 3.053504 3.834100 2.882542 11 C 3.257748 3.834099 3.338946 3.175543 3.678908 12 C 2.527689 3.053504 1.561628 3.338946 2.171271 13 H 3.077948 3.365935 3.478247 3.112944 4.069630 14 H 4.089654 4.723433 4.249685 3.709780 4.413704 15 H 2.734101 2.882541 2.171271 3.678908 3.056313 16 H 3.452512 3.960993 2.170296 4.299511 2.512216 6 7 8 9 10 6 H 0.000000 7 H 3.695469 0.000000 8 H 4.203868 1.822775 0.000000 9 C 3.452512 3.077949 4.089654 0.000000 10 H 3.960994 3.365937 4.723434 1.076310 0.000000 11 C 4.299511 3.112945 3.709779 1.315972 2.073316 12 C 2.170296 3.478247 4.249685 1.508754 2.205597 13 H 4.321790 3.390844 3.436731 2.090626 3.040679 14 H 5.263808 3.436733 4.110209 2.092477 2.419153 15 H 2.512216 4.069631 4.413704 2.141688 3.046572 16 H 2.441536 4.321790 5.263808 2.140668 2.427946 11 12 13 14 15 11 C 0.000000 12 C 2.495262 0.000000 13 H 1.073022 2.745530 0.000000 14 H 1.073270 3.479316 1.822776 0.000000 15 H 2.680234 1.084303 2.531805 3.740188 0.000000 16 H 3.316826 1.085294 3.695469 4.203868 1.752280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7627118 3.0995766 2.1297954 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 224.9036558993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686835942 A.U. after 8 cycles Convg = 0.7097D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001028259 -0.000779395 -0.000204413 2 1 0.000001884 -0.000111036 0.000024070 3 6 -0.000816478 0.000941584 -0.001296069 4 6 -0.004282451 -0.000586532 -0.000202419 5 1 0.000312999 0.000190049 0.000115069 6 1 0.000280921 0.000247997 -0.000289404 7 1 -0.000548935 0.000005298 -0.000022919 8 1 -0.000786030 0.000092042 0.000139633 9 6 0.001028257 -0.000779528 0.000204319 10 1 -0.000001868 -0.000111064 -0.000024073 11 6 0.004282303 -0.000586342 0.000202737 12 6 0.000816476 0.000941590 0.001296048 13 1 0.000549096 0.000005273 0.000022683 14 1 0.000786001 0.000092012 -0.000139610 15 1 -0.000312995 0.000190051 -0.000115057 16 1 -0.000280922 0.000248001 0.000289404 ------------------------------------------------------------------- Cartesian Forces: Max 0.004282451 RMS 0.001020529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000089062 Magnitude of corrector gradient = 0.0073823623 Magnitude of analytic gradient = 0.0070704301 Magnitude of difference = 0.0025037139 Angle between gradients (degrees)= 19.7994 Pt 22 Step number 3 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 -1.488778 0.010665 0.284748 2 1 0 -1.937577 -0.108919 1.255662 3 6 0 -0.740373 -1.182620 -0.252598 4 6 0 -1.553400 1.174463 -0.326785 5 1 0 -0.739570 -1.171765 -1.336260 6 1 0 -1.217376 -2.101463 0.070015 7 1 0 -1.104077 1.333395 -1.287906 8 1 0 -2.054377 2.018536 0.109450 9 6 0 1.488778 0.010662 -0.284748 10 1 0 1.937577 -0.108924 -1.255662 11 6 0 1.553402 1.174459 0.326784 12 6 0 0.740370 -1.182621 0.252598 13 1 0 1.104080 1.333393 1.287906 14 1 0 2.054381 2.018531 -0.109450 15 1 0 0.739568 -1.171767 1.336260 16 1 0 1.217371 -2.101465 -0.070015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076289 0.000000 3 C 1.507574 2.204763 0.000000 4 C 1.316272 2.073355 2.494465 0.000000 5 H 2.141756 3.046789 1.083717 2.680699 0.000000 6 H 2.140293 2.427896 1.084381 3.316934 1.752211 7 H 2.090657 3.040515 2.744900 1.072802 2.532002 8 H 2.093365 2.419403 3.479236 1.074122 3.741232 9 C 3.031528 3.758600 2.528649 3.257459 2.733011 10 H 3.758600 4.617746 3.054567 3.833643 2.881536 11 C 3.257459 3.833642 3.339597 3.174802 3.678072 12 C 2.528649 3.054567 1.564552 3.339597 2.171362 13 H 3.078773 3.366450 3.479292 3.113628 4.069534 14 H 4.091564 4.724967 4.251883 3.711572 4.414660 15 H 2.733011 2.881536 2.171362 3.678072 3.054540 16 H 3.451115 3.959969 2.170340 4.298233 2.509450 6 7 8 9 10 6 H 0.000000 7 H 3.695272 0.000000 8 H 4.204345 1.823483 0.000000 9 C 3.451115 3.078773 4.091564 0.000000 10 H 3.959969 3.366450 4.724967 1.076289 0.000000 11 C 4.298233 3.113628 3.711572 1.316272 2.073355 12 C 2.170340 3.479292 4.251883 1.507574 2.204763 13 H 4.320954 3.392751 3.440062 2.090657 3.040515 14 H 5.264119 3.440062 4.114585 2.093365 2.419403 15 H 2.509450 4.069535 4.414660 2.141756 3.046789 16 H 2.438770 4.320954 5.264119 2.140293 2.427896 11 12 13 14 15 11 C 0.000000 12 C 2.494465 0.000000 13 H 1.072802 2.744900 0.000000 14 H 1.074122 3.479236 1.823483 0.000000 15 H 2.680699 1.083717 2.532002 3.741232 0.000000 16 H 3.316934 1.084381 3.695272 4.204345 1.752211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7633060 3.0989719 2.1296433 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 224.8967245214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686836573 A.U. after 8 cycles Convg = 0.5616D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321644 -0.000141025 -0.000298025 2 1 -0.000016122 -0.000136084 0.000029199 3 6 0.001101759 0.001043017 -0.000892102 4 6 -0.004922191 -0.000536988 0.000200266 5 1 0.000017557 0.000220065 -0.000254835 6 1 -0.000175115 -0.000180496 -0.000213282 7 1 -0.000424957 0.000081839 -0.000119956 8 1 -0.000304706 -0.000350319 -0.000046069 9 6 0.001321650 -0.000140929 0.000298091 10 1 0.000016107 -0.000136065 -0.000029196 11 6 0.004922303 -0.000537158 -0.000200529 12 6 -0.001101752 0.001043010 0.000892114 13 1 0.000424831 0.000081861 0.000120166 14 1 0.000304724 -0.000350295 0.000046047 15 1 -0.000017559 0.000220065 0.000254827 16 1 0.000175114 -0.000180499 0.000213283 ------------------------------------------------------------------- Cartesian Forces: Max 0.004922303 RMS 0.001121226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000064702 Magnitude of corrector gradient = 0.0072312409 Magnitude of analytic gradient = 0.0077680833 Magnitude of difference = 0.0021022804 Angle between gradients (degrees)= 15.5864 Pt 22 Step number 4 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 -1.488845 0.010967 0.284774 2 1 0 -1.937564 -0.108854 1.255739 3 6 0 -0.739281 -1.182852 -0.252465 4 6 0 -1.553727 1.174345 -0.326788 5 1 0 -0.740626 -1.171511 -1.336596 6 1 0 -1.218785 -2.101576 0.069385 7 1 0 -1.103354 1.333578 -1.287630 8 1 0 -2.052130 2.018668 0.109997 9 6 0 1.488845 0.010964 -0.284774 10 1 0 1.937564 -0.108858 -1.255739 11 6 0 1.553729 1.174342 0.326788 12 6 0 0.739279 -1.182854 0.252465 13 1 0 1.103356 1.333576 1.287630 14 1 0 2.052134 2.018663 -0.109997 15 1 0 0.740624 -1.171513 1.336596 16 1 0 1.218781 -2.101578 -0.069385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076327 0.000000 3 C 1.508534 2.205455 0.000000 4 C 1.315928 2.073240 2.495040 0.000000 5 H 2.141711 3.046654 1.084191 2.680277 0.000000 6 H 2.140598 2.427966 1.085157 3.316745 1.752267 7 H 2.090540 3.040600 2.745275 1.073037 2.531687 8 H 2.092534 2.419132 3.479178 1.073344 3.740309 9 C 3.031670 3.758699 2.528001 3.257678 2.734066 10 H 3.758699 4.617807 3.053772 3.833885 2.882442 11 C 3.257678 3.833884 3.339130 3.175444 3.678850 12 C 2.528001 3.053772 1.562400 3.339131 2.171488 13 H 3.078071 3.365830 3.478450 3.113164 4.069679 14 H 4.089648 4.723267 4.249941 3.709731 4.413759 15 H 2.734066 2.882441 2.171488 3.678850 3.056150 16 H 3.452465 3.960987 2.170618 4.299387 2.511996 6 7 8 9 10 6 H 0.000000 7 H 3.695280 0.000000 8 H 4.203869 1.822878 0.000000 9 C 3.452465 3.078072 4.089648 0.000000 10 H 3.960987 3.365832 4.723267 1.076327 0.000000 11 C 4.299387 3.113165 3.709731 1.315928 2.073240 12 C 2.170618 3.478450 4.249941 1.508534 2.205455 13 H 4.321658 3.391391 3.437042 2.090540 3.040600 14 H 5.263788 3.437043 4.110156 2.092534 2.419132 15 H 2.511996 4.069680 4.413759 2.141711 3.046654 16 H 2.441513 4.321658 5.263788 2.140598 2.427966 11 12 13 14 15 11 C 0.000000 12 C 2.495040 0.000000 13 H 1.073037 2.745275 0.000000 14 H 1.073344 3.479178 1.822878 0.000000 15 H 2.680277 1.084191 2.531687 3.740309 0.000000 16 H 3.316745 1.085157 3.695281 4.203869 1.752267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7629135 3.0993853 2.1297646 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 224.9021201407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686836725 A.U. after 8 cycles Convg = 0.5052D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001084579 -0.000774411 -0.000141372 2 1 0.000009162 -0.000118806 0.000015505 3 6 -0.000396662 0.000938346 -0.001187972 4 6 -0.004324207 -0.000498242 -0.000245950 5 1 0.000266742 0.000199652 0.000046306 6 1 0.000226642 0.000182530 -0.000274535 7 1 -0.000548973 0.000020006 -0.000010097 8 1 -0.000743862 0.000050935 0.000122940 9 6 0.001084575 -0.000774502 0.000141307 10 1 -0.000009147 -0.000118826 -0.000015510 11 6 0.004324095 -0.000498115 0.000246179 12 6 0.000396660 0.000938351 0.001187965 13 1 0.000549093 0.000019986 0.000009925 14 1 0.000743842 0.000050915 -0.000122925 15 1 -0.000266741 0.000199653 -0.000046301 16 1 -0.000226639 0.000182531 0.000274534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004324207 RMS 0.001008563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000041622 Magnitude of corrector gradient = 0.0072962178 Magnitude of analytic gradient = 0.0069875308 Magnitude of difference = 0.0016529299 Angle between gradients (degrees)= 13.0586 Pt 22 Step number 5 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 -1.488754 0.010699 0.284774 2 1 0 -1.937376 -0.108829 1.255776 3 6 0 -0.740093 -1.182658 -0.252528 4 6 0 -1.553429 1.174456 -0.326816 5 1 0 -0.739788 -1.171778 -1.336299 6 1 0 -1.217461 -2.101468 0.070017 7 1 0 -1.104119 1.333350 -1.287968 8 1 0 -2.053956 2.018646 0.109525 9 6 0 1.488754 0.010695 -0.284774 10 1 0 1.937376 -0.108834 -1.255775 11 6 0 1.553431 1.174453 0.326816 12 6 0 0.740091 -1.182660 0.252528 13 1 0 1.104122 1.333348 1.287968 14 1 0 2.053961 2.018641 -0.109526 15 1 0 0.739785 -1.171780 1.336299 16 1 0 1.217457 -2.101471 -0.070017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076287 0.000000 3 C 1.507742 2.204897 0.000000 4 C 1.316266 2.073363 2.494598 0.000000 5 H 2.141746 3.046790 1.083826 2.680649 0.000000 6 H 2.140320 2.427944 1.084494 3.316930 1.752204 7 H 2.090662 3.040531 2.744986 1.072818 2.531944 8 H 2.093327 2.419428 3.479319 1.074048 3.741156 9 C 3.031491 3.758450 2.528417 3.257450 2.733193 10 H 3.758450 4.617532 3.054251 3.833473 2.881587 11 C 3.257450 3.833473 3.339441 3.174872 3.678261 12 C 2.528417 3.054251 1.563977 3.339441 2.171296 13 H 3.078766 3.366247 3.479158 3.113735 4.069697 14 H 4.091226 4.724505 4.251529 3.711216 4.414609 15 H 2.733193 2.881587 2.171296 3.678261 3.054818 16 H 3.451190 3.959964 2.170145 4.298307 2.509702 6 7 8 9 10 6 H 0.000000 7 H 3.695259 0.000000 8 H 4.204357 1.823406 0.000000 9 C 3.451190 3.078766 4.091226 0.000000 10 H 3.959964 3.366248 4.724506 1.076287 0.000000 11 C 4.298307 3.113735 3.711216 1.316266 2.073363 12 C 2.170145 3.479158 4.251529 1.507742 2.204897 13 H 4.321008 3.392900 3.439741 2.090662 3.040531 14 H 5.264004 3.439741 4.113753 2.093327 2.419428 15 H 2.509702 4.069697 4.414610 2.141746 3.046789 16 H 2.438941 4.321008 5.264004 2.140319 2.427943 11 12 13 14 15 11 C 0.000000 12 C 2.494598 0.000000 13 H 1.072818 2.744986 0.000000 14 H 1.074048 3.479319 1.823406 0.000000 15 H 2.680649 1.083826 2.531944 3.741156 0.000000 16 H 3.316931 1.084494 3.695259 4.204357 1.752204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631366 3.0992021 2.1297407 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 224.8993492155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686836918 A.U. after 8 cycles Convg = 0.4363D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001266969 -0.000171681 -0.000297909 2 1 -0.000017915 -0.000137375 0.000029695 3 6 0.000759702 0.001033744 -0.000980439 4 6 -0.004860310 -0.000568447 0.000178950 5 1 0.000065949 0.000216730 -0.000186129 6 1 -0.000122646 -0.000130706 -0.000222952 7 1 -0.000431792 0.000075682 -0.000113862 8 1 -0.000357914 -0.000317940 -0.000031596 9 6 0.001266975 -0.000171623 0.000297949 10 1 0.000017903 -0.000137362 -0.000029691 11 6 0.004860388 -0.000568560 -0.000179129 12 6 -0.000759694 0.001033738 0.000980441 13 1 0.000431705 0.000075699 0.000114010 14 1 0.000357925 -0.000317925 0.000031582 15 1 -0.000065948 0.000216731 0.000186127 16 1 0.000122641 -0.000130706 0.000222954 ------------------------------------------------------------------- Cartesian Forces: Max 0.004860388 RMS 0.001097951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030293 Magnitude of corrector gradient = 0.0071761133 Magnitude of analytic gradient = 0.0076068243 Magnitude of difference = 0.0013973826 Angle between gradients (degrees)= 10.3229 Pt 22 Step number 6 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 = 0.31276 NET REACTION COORDINATE UP TO THIS POINT = 6.90305 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495705 0.008555 0.283613 2 1 0 -1.938012 -0.118328 1.256823 3 6 0 -0.736631 -1.177524 -0.258633 4 6 0 -1.580843 1.171369 -0.326989 5 1 0 -0.729836 -1.156571 -1.342681 6 1 0 -1.216745 -2.100411 0.051263 7 1 0 -1.136576 1.337747 -1.289948 8 1 0 -2.087729 2.008459 0.113535 9 6 0 1.495706 0.008552 -0.283613 10 1 0 1.938012 -0.118333 -1.256822 11 6 0 1.580845 1.171366 0.326989 12 6 0 0.736628 -1.177525 0.258633 13 1 0 1.136577 1.337745 1.289948 14 1 0 2.087733 2.008455 -0.113535 15 1 0 0.729833 -1.156573 1.342681 16 1 0 1.216740 -2.100413 -0.051263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076509 0.000000 3 C 1.508976 2.204953 0.000000 4 C 1.316138 2.073487 2.496931 0.000000 5 H 2.142174 3.048780 1.084272 2.678647 0.000000 6 H 2.139987 2.429455 1.085479 3.313636 1.752425 7 H 2.090890 3.041134 2.747754 1.073473 2.527814 8 H 2.092614 2.419245 3.480583 1.073180 3.739232 9 C 3.044715 3.765562 2.527988 3.289252 2.726201 10 H 3.765562 4.619738 3.044993 3.861381 2.864040 11 C 3.289251 3.861380 3.351258 3.228616 3.680535 12 C 2.527988 3.044993 1.561427 3.351258 2.171442 13 H 3.115825 3.402109 3.497654 3.166471 4.078706 14 H 4.122907 4.754756 4.260111 3.768916 4.412129 15 H 2.726201 2.864039 2.171442 3.680535 3.056436 16 H 3.452137 3.948697 2.170342 4.313590 2.519475 6 7 8 9 10 6 H 0.000000 7 H 3.691369 0.000000 8 H 4.200631 1.823270 0.000000 9 C 3.452137 3.115827 4.122907 0.000000 10 H 3.948698 3.402111 4.754757 1.076509 0.000000 11 C 4.313589 3.166472 3.768915 1.316138 2.073487 12 C 2.170342 3.497655 4.260111 1.508976 2.204953 13 H 4.346651 3.438472 3.497135 2.090890 3.041134 14 H 5.275368 3.497137 4.181632 2.092614 2.419245 15 H 2.519475 4.078707 4.412130 2.142174 3.048779 16 H 2.435643 4.346652 5.275368 2.139986 2.429455 11 12 13 14 15 11 C 0.000000 12 C 2.496931 0.000000 13 H 1.073474 2.747754 0.000000 14 H 1.073180 3.480584 1.823270 0.000000 15 H 2.678647 1.084272 2.527814 3.739232 0.000000 16 H 3.313636 1.085479 3.691369 4.200631 1.752425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7866558 3.0441884 2.1095863 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 224.4690277602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687530196 A.U. after 9 cycles Convg = 0.5584D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000967523 -0.000574278 -0.000333798 2 1 0.000082590 -0.000071876 -0.000055761 3 6 -0.000656853 0.000874599 -0.001002706 4 6 -0.003323167 -0.000775806 -0.000202641 5 1 0.000267333 0.000187867 0.000100147 6 1 0.000315711 0.000309968 -0.000293016 7 1 -0.000651496 -0.000047074 0.000137714 8 1 -0.000791750 0.000096609 0.000143524 9 6 0.000967511 -0.000574421 0.000333688 10 1 -0.000082579 -0.000071904 0.000055758 11 6 0.003323076 -0.000775626 0.000202895 12 6 0.000656857 0.000874617 0.001002690 13 1 0.000651606 -0.000047086 -0.000137869 14 1 0.000791721 0.000096581 -0.000143506 15 1 -0.000267329 0.000187869 -0.000100135 16 1 -0.000315708 0.000309960 0.000293014 ------------------------------------------------------------------- Cartesian Forces: Max 0.003323167 RMS 0.000836190 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 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 -1.495772 0.008251 0.283408 2 1 0 -1.937429 -0.118074 1.256768 3 6 0 -0.737918 -1.176981 -0.258695 4 6 0 -1.579984 1.171207 -0.326886 5 1 0 -0.728676 -1.156495 -1.342296 6 1 0 -1.214731 -2.100073 0.051944 7 1 0 -1.139082 1.336913 -1.290533 8 1 0 -2.091266 2.007751 0.112651 9 6 0 1.495772 0.008248 -0.283408 10 1 0 1.937429 -0.118079 -1.256768 11 6 0 1.579986 1.171204 0.326886 12 6 0 0.737915 -1.176982 0.258695 13 1 0 1.139084 1.336910 1.290533 14 1 0 2.091270 2.007747 -0.112651 15 1 0 0.728673 -1.156497 1.342297 16 1 0 1.214726 -2.100076 -0.051944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076312 0.000000 3 C 1.507645 2.203801 0.000000 4 C 1.316061 2.073155 2.495538 0.000000 5 H 2.141959 3.048695 1.083835 2.678429 0.000000 6 H 2.139531 2.429448 1.084411 3.313336 1.752283 7 H 2.090421 3.040245 2.746868 1.072599 2.527488 8 H 2.093268 2.419050 3.480225 1.074434 3.739783 9 C 3.044769 3.764966 2.528784 3.288562 2.725077 10 H 3.764967 4.618700 3.045473 3.859939 2.862471 11 C 3.288562 3.859939 3.351052 3.226891 3.678895 12 C 2.528784 3.045472 1.563897 3.351052 2.171286 13 H 3.118029 3.403388 3.498984 3.168096 4.078896 14 H 4.125739 4.756558 4.262408 3.771446 4.413225 15 H 2.725077 2.862471 2.171286 3.678896 3.054653 16 H 3.450262 3.946789 2.169716 4.311298 2.516380 6 7 8 9 10 6 H 0.000000 7 H 3.690642 0.000000 8 H 4.200741 1.823624 0.000000 9 C 3.450262 3.118029 4.125739 0.000000 10 H 3.946789 3.403389 4.756558 1.076312 0.000000 11 C 4.311298 3.168096 3.771446 1.316061 2.073155 12 C 2.169716 3.498984 4.262408 1.507645 2.203801 13 H 4.345964 3.442665 3.503227 2.090421 3.040245 14 H 5.275502 3.503227 4.188600 2.093268 2.419050 15 H 2.516380 4.078896 4.413225 2.141959 3.048695 16 H 2.431677 4.345964 5.275502 2.139531 2.429448 11 12 13 14 15 11 C 0.000000 12 C 2.495538 0.000000 13 H 1.072599 2.746868 0.000000 14 H 1.074434 3.480225 1.823624 0.000000 15 H 2.678429 1.083835 2.527488 3.739783 0.000000 16 H 3.313336 1.084411 3.690642 4.200741 1.752283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7892799 3.0440893 2.1099713 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 224.4940450432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687529931 A.U. after 8 cycles Convg = 0.9006D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988650 -0.000269438 -0.000201360 2 1 -0.000028666 -0.000111353 0.000046803 3 6 0.001157754 0.000984835 -0.000852152 4 6 -0.004742106 -0.000193923 0.000405720 5 1 -0.000010532 0.000191255 -0.000188110 6 1 -0.000222547 -0.000201123 -0.000192307 7 1 -0.000202999 0.000102851 -0.000336986 8 1 -0.000052994 -0.000503095 -0.000114788 9 6 0.000988662 -0.000269301 0.000201451 10 1 0.000028659 -0.000111333 -0.000046804 11 6 0.004742169 -0.000194130 -0.000405961 12 6 -0.001157752 0.000984825 0.000852177 13 1 0.000202911 0.000102864 0.000337150 14 1 0.000053016 -0.000503065 0.000114766 15 1 0.000010527 0.000191254 0.000188092 16 1 0.000222548 -0.000201122 0.000192308 ------------------------------------------------------------------- Cartesian Forces: Max 0.004742169 RMS 0.001069777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000096619 Magnitude of corrector gradient = 0.0062286254 Magnitude of analytic gradient = 0.0074116331 Magnitude of difference = 0.0024242120 Angle between gradients (degrees)= 17.9163 Pt 23 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495540 0.008527 0.283573 2 1 0 -1.937349 -0.118077 1.256927 3 6 0 -0.736827 -1.177368 -0.258687 4 6 0 -1.580720 1.171238 -0.326984 5 1 0 -0.729867 -1.156249 -1.342655 6 1 0 -1.216763 -2.100257 0.051014 7 1 0 -1.137063 1.337374 -1.290248 8 1 0 -2.087534 2.008117 0.113583 9 6 0 1.495540 0.008523 -0.283573 10 1 0 1.937349 -0.118081 -1.256926 11 6 0 1.580722 1.171234 0.326984 12 6 0 0.736825 -1.177370 0.258687 13 1 0 1.137065 1.337372 1.290247 14 1 0 2.087539 2.008112 -0.113583 15 1 0 0.729864 -1.156251 1.342655 16 1 0 1.216758 -2.100260 -0.051014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076401 0.000000 3 C 1.508655 2.204640 0.000000 4 C 1.316029 2.073231 2.496551 0.000000 5 H 2.141863 3.048547 1.084196 2.678196 0.000000 6 H 2.139806 2.429508 1.085346 3.313310 1.752293 7 H 2.090755 3.040870 2.747405 1.073457 2.527195 8 H 2.092299 2.418779 3.479987 1.072999 3.738597 9 C 3.044375 3.764823 2.527929 3.288946 2.725947 10 H 3.764824 4.618738 3.044633 3.860563 2.863422 11 C 3.288946 3.860562 3.351116 3.228373 3.680176 12 C 2.527928 3.044632 1.561834 3.351116 2.171619 13 H 3.116060 3.401684 3.497798 3.166921 4.078696 14 H 4.122443 4.753809 4.259740 3.768557 4.411528 15 H 2.725947 2.863421 2.171619 3.680177 3.056421 16 H 3.451882 3.948183 2.170565 4.313321 2.519691 6 7 8 9 10 6 H 0.000000 7 H 3.690887 0.000000 8 H 4.200107 1.823193 0.000000 9 C 3.451882 3.116061 4.122443 0.000000 10 H 3.948183 3.401686 4.753809 1.076401 0.000000 11 C 4.313321 3.166922 3.768557 1.316029 2.073231 12 C 2.170565 3.497798 4.259740 1.508655 2.204640 13 H 4.346665 3.439565 3.497496 2.090755 3.040870 14 H 5.274865 3.497497 4.181249 2.092299 2.418778 15 H 2.519691 4.078696 4.411528 2.141863 3.048547 16 H 2.435658 4.346665 5.274865 2.139806 2.429508 11 12 13 14 15 11 C 0.000000 12 C 2.496551 0.000000 13 H 1.073457 2.747405 0.000000 14 H 1.072999 3.479987 1.823193 0.000000 15 H 2.678196 1.084196 2.527195 3.738597 0.000000 16 H 3.313310 1.085346 3.690887 4.200107 1.752293 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7876825 3.0444939 2.1099545 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 224.4866510870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687530609 A.U. after 8 cycles Convg = 0.8140D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000975980 -0.000578212 -0.000263862 2 1 0.000042373 -0.000094671 0.000016904 3 6 -0.000400487 0.000829855 -0.000991852 4 6 -0.003338161 -0.000768973 -0.000328980 5 1 0.000270248 0.000179629 0.000045002 6 1 0.000276736 0.000237642 -0.000258971 7 1 -0.000633241 -0.000026041 0.000133668 8 1 -0.000831364 0.000220781 0.000190471 9 6 0.000975963 -0.000578338 0.000263784 10 1 -0.000042365 -0.000094686 -0.000016906 11 6 0.003338101 -0.000768821 0.000329163 12 6 0.000400493 0.000829851 0.000991835 13 1 0.000633319 -0.000026056 -0.000133780 14 1 0.000831346 0.000220763 -0.000190458 15 1 -0.000270244 0.000179632 -0.000044990 16 1 -0.000276738 0.000237646 0.000258972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003338161 RMS 0.000830316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000076107 Magnitude of corrector gradient = 0.0064327170 Magnitude of analytic gradient = 0.0057526000 Magnitude of difference = 0.0020866130 Angle between gradients (degrees)= 18.6624 Pt 23 Step number 3 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 -1.495602 0.008252 0.283432 2 1 0 -1.937053 -0.117982 1.256925 3 6 0 -0.737645 -1.176992 -0.258635 4 6 0 -1.580004 1.171207 -0.326909 5 1 0 -0.728723 -1.156501 -1.342267 6 1 0 -1.214825 -2.100007 0.051888 7 1 0 -1.139137 1.336868 -1.290692 8 1 0 -2.090945 2.007799 0.112780 9 6 0 1.495602 0.008248 -0.283432 10 1 0 1.937053 -0.117987 -1.256925 11 6 0 1.580007 1.171203 0.326909 12 6 0 0.737642 -1.176993 0.258635 13 1 0 1.139139 1.336865 1.290691 14 1 0 2.090950 2.007794 -0.112780 15 1 0 0.728720 -1.156503 1.342268 16 1 0 1.214820 -2.100009 -0.051888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076337 0.000000 3 C 1.507693 2.203861 0.000000 4 C 1.316095 2.073167 2.495649 0.000000 5 H 2.141881 3.048669 1.083862 2.678406 0.000000 6 H 2.139439 2.429434 1.084473 3.313258 1.752189 7 H 2.090491 3.040331 2.746966 1.072700 2.527447 8 H 2.093262 2.419028 3.480267 1.074371 3.739734 9 C 3.044444 3.764539 2.528399 3.288422 2.724958 10 H 3.764540 4.618240 3.045009 3.859617 2.862194 11 C 3.288422 3.859616 3.350879 3.226941 3.678939 12 C 2.528399 3.045009 1.563343 3.350879 2.171068 13 H 3.117956 3.403040 3.498887 3.168251 4.079002 14 H 4.125350 4.756030 4.262051 3.771158 4.413044 15 H 2.724958 2.862194 2.171068 3.678939 3.054647 16 H 3.450159 3.946609 2.169522 4.311326 2.516475 6 7 8 9 10 6 H 0.000000 7 H 3.690576 0.000000 8 H 4.200638 1.823683 0.000000 9 C 3.450159 3.117956 4.125350 0.000000 10 H 3.946610 3.403041 4.756030 1.076337 0.000000 11 C 4.311326 3.168252 3.771158 1.316095 2.073167 12 C 2.169522 3.498887 4.262051 1.507693 2.203861 13 H 4.346018 3.442975 3.503009 2.090491 3.040330 14 H 5.275347 3.503010 4.187973 2.093262 2.419028 15 H 2.516475 4.079002 4.413044 2.141881 3.048669 16 H 2.431861 4.346018 5.275347 2.139439 2.429434 11 12 13 14 15 11 C 0.000000 12 C 2.495649 0.000000 13 H 1.072699 2.746966 0.000000 14 H 1.074371 3.480268 1.823683 0.000000 15 H 2.678406 1.083862 2.527447 3.739734 0.000000 16 H 3.313258 1.084473 3.690576 4.200638 1.752189 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7892045 3.0445224 2.1101910 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 224.5011302474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687530389 A.U. after 8 cycles Convg = 0.8481D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000999339 -0.000211951 -0.000193802 2 1 -0.000021589 -0.000114617 0.000032404 3 6 0.000878224 0.000959579 -0.000925694 4 6 -0.004653252 -0.000266662 0.000352634 5 1 0.000018528 0.000194293 -0.000176995 6 1 -0.000184105 -0.000181729 -0.000190144 7 1 -0.000241006 0.000095796 -0.000273814 8 1 -0.000092716 -0.000474701 -0.000107654 9 6 0.000999353 -0.000211857 0.000193859 10 1 0.000021581 -0.000114608 -0.000032406 11 6 0.004653289 -0.000266801 -0.000352784 12 6 -0.000878223 0.000959578 0.000925707 13 1 0.000240952 0.000095807 0.000273916 14 1 0.000092726 -0.000474686 0.000107641 15 1 -0.000018530 0.000194292 0.000176986 16 1 0.000184105 -0.000181732 0.000190145 ------------------------------------------------------------------- Cartesian Forces: Max 0.004653289 RMS 0.001041904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070164 Magnitude of corrector gradient = 0.0062166679 Magnitude of analytic gradient = 0.0072185246 Magnitude of difference = 0.0019738674 Angle between gradients (degrees)= 14.5856 Pt 23 Step number 4 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 -1.495525 0.008529 0.283547 2 1 0 -1.937224 -0.117950 1.256974 3 6 0 -0.737053 -1.177334 -0.258715 4 6 0 -1.580660 1.171206 -0.327004 5 1 0 -0.729821 -1.156304 -1.342622 6 1 0 -1.216707 -2.100213 0.051108 7 1 0 -1.137267 1.337190 -1.290409 8 1 0 -2.087549 2.008139 0.113523 9 6 0 1.495525 0.008526 -0.283547 10 1 0 1.937224 -0.117955 -1.256974 11 6 0 1.580662 1.171203 0.327004 12 6 0 0.737050 -1.177335 0.258715 13 1 0 1.137269 1.337187 1.290409 14 1 0 2.087553 2.008134 -0.113523 15 1 0 0.729818 -1.156306 1.342622 16 1 0 1.216702 -2.100216 -0.051108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076409 0.000000 3 C 1.508508 2.204544 0.000000 4 C 1.315993 2.073174 2.496392 0.000000 5 H 2.141860 3.048590 1.084136 2.678192 0.000000 6 H 2.139758 2.429532 1.085249 3.313248 1.752286 7 H 2.090700 3.040810 2.747252 1.073451 2.527103 8 H 2.092329 2.418746 3.479890 1.073060 3.738647 9 C 3.044334 3.764700 2.528098 3.288864 2.725919 10 H 3.764700 4.618580 3.044760 3.860348 2.863326 11 C 3.288863 3.860347 3.351192 3.228263 3.680118 12 C 2.528098 3.044759 1.562278 3.351193 2.171735 13 H 3.116200 3.401624 3.497954 3.167129 4.078771 14 H 4.122443 4.753665 4.259893 3.768529 4.411570 15 H 2.725919 2.863325 2.171735 3.680118 3.056319 16 H 3.451808 3.948127 2.170708 4.313184 2.519510 6 7 8 9 10 6 H 0.000000 7 H 3.690761 0.000000 8 H 4.200098 1.823249 0.000000 9 C 3.451808 3.116201 4.122443 0.000000 10 H 3.948127 3.401625 4.753665 1.076409 0.000000 11 C 4.313184 3.167130 3.768529 1.315993 2.073173 12 C 2.170708 3.497954 4.259893 1.508509 2.204544 13 H 4.346584 3.440077 3.497811 2.090700 3.040810 14 H 5.274823 3.497812 4.181271 2.092329 2.418746 15 H 2.519510 4.078772 4.411571 2.141860 3.048590 16 H 2.435555 4.346584 5.274823 2.139758 2.429532 11 12 13 14 15 11 C 0.000000 12 C 2.496392 0.000000 13 H 1.073452 2.747252 0.000000 14 H 1.073060 3.479890 1.823249 0.000000 15 H 2.678192 1.084136 2.527103 3.738648 0.000000 16 H 3.313249 1.085249 3.690761 4.200098 1.752286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7878594 3.0444366 2.1099755 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 224.4872827348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687530777 A.U. after 8 cycles Convg = 0.7875D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001003109 -0.000579474 -0.000216571 2 1 0.000044847 -0.000100132 0.000012863 3 6 -0.000148568 0.000831410 -0.000937514 4 6 -0.003393152 -0.000699678 -0.000351371 5 1 0.000242456 0.000183644 0.000007580 6 1 0.000235928 0.000190599 -0.000249248 7 1 -0.000622838 -0.000015934 0.000134410 8 1 -0.000795552 0.000189576 0.000177469 9 6 0.001003093 -0.000579558 0.000216519 10 1 -0.000044840 -0.000100140 -0.000012865 11 6 0.003393114 -0.000699586 0.000351485 12 6 0.000148573 0.000831407 0.000937509 13 1 0.000622887 -0.000015945 -0.000134477 14 1 0.000795542 0.000189567 -0.000177464 15 1 -0.000242454 0.000183645 -0.000007574 16 1 -0.000235926 0.000190600 0.000249248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393152 RMS 0.000828478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000053164 Magnitude of corrector gradient = 0.0063976523 Magnitude of analytic gradient = 0.0057398643 Magnitude of difference = 0.0016863776 Angle between gradients (degrees)= 14.7222 Pt 23 Step number 5 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 -1.495562 0.008280 0.283459 2 1 0 -1.936897 -0.117906 1.257014 3 6 0 -0.737460 -1.177028 -0.258588 4 6 0 -1.580034 1.171206 -0.326939 5 1 0 -0.728873 -1.156518 -1.342284 6 1 0 -1.214927 -2.100016 0.051882 7 1 0 -1.139123 1.336832 -1.290750 8 1 0 -2.090576 2.007888 0.112845 9 6 0 1.495563 0.008276 -0.283459 10 1 0 1.936898 -0.117911 -1.257013 11 6 0 1.580036 1.171203 0.326938 12 6 0 0.737457 -1.177030 0.258588 13 1 0 1.139125 1.336830 1.290749 14 1 0 2.090580 2.007883 -0.112845 15 1 0 0.728870 -1.156520 1.342284 16 1 0 1.214922 -2.100019 -0.051882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076340 0.000000 3 C 1.507810 2.203960 0.000000 4 C 1.316100 2.073178 2.495758 0.000000 5 H 2.141871 3.048670 1.083924 2.678377 0.000000 6 H 2.139462 2.429474 1.084561 3.313262 1.752181 7 H 2.090510 3.040363 2.747032 1.072738 2.527401 8 H 2.093223 2.419037 3.480313 1.074290 3.739666 9 C 3.044376 3.764407 2.528232 3.288402 2.725063 10 H 3.764407 4.618075 3.044794 3.859491 2.862221 11 C 3.288402 3.859490 3.350794 3.227011 3.679083 12 C 2.528232 3.044794 1.562963 3.350794 2.171022 13 H 3.117893 3.402839 3.498786 3.168308 4.079101 14 H 4.125032 4.755635 4.261774 3.770845 4.412966 15 H 2.725063 2.862220 2.171022 3.679083 3.054820 16 H 3.450233 3.946637 2.169432 4.311421 2.516679 6 7 8 9 10 6 H 0.000000 7 H 3.690573 0.000000 8 H 4.200637 1.823638 0.000000 9 C 3.450233 3.117894 4.125032 0.000000 10 H 3.946638 3.402840 4.755636 1.076340 0.000000 11 C 4.311421 3.168308 3.770845 1.316100 2.073178 12 C 2.169432 3.498786 4.261774 1.507810 2.203960 13 H 4.346063 3.443044 3.502677 2.090510 3.040363 14 H 5.275258 3.502678 4.187243 2.093223 2.419037 15 H 2.516679 4.079102 4.412966 2.141871 3.048670 16 H 2.432064 4.346064 5.275258 2.139462 2.429474 11 12 13 14 15 11 C 0.000000 12 C 2.495758 0.000000 13 H 1.072738 2.747032 0.000000 14 H 1.074290 3.480313 1.823638 0.000000 15 H 2.678377 1.083924 2.527401 3.739666 0.000000 16 H 3.313262 1.084561 3.690573 4.200637 1.752181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7890279 3.0446968 2.1102611 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 224.5026192464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687530612 A.U. after 8 cycles Convg = 0.7144D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000973239 -0.000225366 -0.000199618 2 1 -0.000019570 -0.000115357 0.000031233 3 6 0.000644525 0.000949090 -0.000976642 4 6 -0.004575881 -0.000310787 0.000321380 5 1 0.000050985 0.000192522 -0.000138175 6 1 -0.000141822 -0.000141805 -0.000196861 7 1 -0.000258522 0.000089217 -0.000253255 8 1 -0.000144488 -0.000437507 -0.000091603 9 6 0.000973250 -0.000225316 0.000199646 10 1 0.000019564 -0.000115354 -0.000031233 11 6 0.004575898 -0.000310865 -0.000321457 12 6 -0.000644521 0.000949089 0.000976645 13 1 0.000258497 0.000089224 0.000253309 14 1 0.000144490 -0.000437500 0.000091597 15 1 -0.000050985 0.000192522 0.000138173 16 1 0.000141819 -0.000141805 0.000196862 ------------------------------------------------------------------- Cartesian Forces: Max 0.004575898 RMS 0.001019774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048218 Magnitude of corrector gradient = 0.0061983810 Magnitude of analytic gradient = 0.0070652036 Magnitude of difference = 0.0015928035 Angle between gradients (degrees)= 11.5893 Pt 23 Step number 6 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 -1.495512 0.008517 0.283535 2 1 0 -1.937163 -0.117880 1.256997 3 6 0 -0.737203 -1.177311 -0.258724 4 6 0 -1.580607 1.171201 -0.327016 5 1 0 -0.729740 -1.156384 -1.342575 6 1 0 -1.216600 -2.100190 0.051225 7 1 0 -1.137376 1.337094 -1.290507 8 1 0 -2.087655 2.008167 0.113472 9 6 0 1.495512 0.008514 -0.283534 10 1 0 1.937163 -0.117884 -1.256997 11 6 0 1.580609 1.171197 0.327016 12 6 0 0.737200 -1.177312 0.258724 13 1 0 1.137378 1.337092 1.290506 14 1 0 2.087660 2.008162 -0.113472 15 1 0 0.729738 -1.156385 1.342575 16 1 0 1.216595 -2.100192 -0.051225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076411 0.000000 3 C 1.508398 2.204475 0.000000 4 C 1.315996 2.073152 2.496297 0.000000 5 H 2.141876 3.048629 1.084079 2.678243 0.000000 6 H 2.139720 2.429537 1.085171 3.313240 1.752279 7 H 2.090690 3.040787 2.747171 1.073447 2.527115 8 H 2.092404 2.418754 3.479873 1.073145 3.738768 9 C 3.044305 3.764635 2.528203 3.288805 2.725858 10 H 3.764635 4.618503 3.044859 3.860222 2.863246 11 C 3.288805 3.860221 3.351243 3.228164 3.680066 12 C 2.528203 3.044859 1.562567 3.351244 2.171753 13 H 3.116282 3.401598 3.498055 3.167229 4.078808 14 H 4.122537 4.753676 4.260068 3.768592 4.411665 15 H 2.725858 2.863246 2.171753 3.680066 3.056159 16 H 3.451701 3.948063 2.170735 4.313051 2.519242 6 7 8 9 10 6 H 0.000000 7 H 3.690724 0.000000 8 H 4.200143 1.823328 0.000000 9 C 3.451702 3.116283 4.122538 0.000000 10 H 3.948063 3.401599 4.753677 1.076411 0.000000 11 C 4.313051 3.167230 3.768592 1.315996 2.073152 12 C 2.170735 3.498055 4.260068 1.508398 2.204475 13 H 4.346485 3.440369 3.498084 2.090690 3.040787 14 H 5.274828 3.498085 4.181478 2.092404 2.418754 15 H 2.519242 4.078808 4.411665 2.141876 3.048629 16 H 2.435350 4.346486 5.274828 2.139720 2.429537 11 12 13 14 15 11 C 0.000000 12 C 2.496297 0.000000 13 H 1.073447 2.747171 0.000000 14 H 1.073145 3.479873 1.823328 0.000000 15 H 2.678243 1.084079 2.527115 3.738768 0.000000 16 H 3.313240 1.085171 3.690724 4.200143 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): 4.7879241 3.0444169 2.1099845 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 224.4872421466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687530747 A.U. after 8 cycles Convg = 0.6696D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001026546 -0.000544523 -0.000204817 2 1 0.000045005 -0.000104672 0.000010544 3 6 0.000031639 0.000834036 -0.000894593 4 6 -0.003449867 -0.000662244 -0.000339247 5 1 0.000214610 0.000188713 -0.000028456 6 1 0.000197806 0.000153364 -0.000243986 7 1 -0.000615675 -0.000009012 0.000136043 8 1 -0.000751057 0.000144349 0.000157015 9 6 0.001026533 -0.000544572 0.000204787 10 1 -0.000045000 -0.000104676 -0.000010546 11 6 0.003449846 -0.000662199 0.000339308 12 6 -0.000031636 0.000834035 0.000894595 13 1 0.000615701 -0.000009020 -0.000136075 14 1 0.000751053 0.000144346 -0.000157014 15 1 -0.000214610 0.000188714 0.000028456 16 1 -0.000197801 0.000153361 0.000243986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449867 RMS 0.000830896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037306 Magnitude of corrector gradient = 0.0063706116 Magnitude of analytic gradient = 0.0057566169 Magnitude of difference = 0.0013917549 Angle between gradients (degrees)= 11.8381 Pt 23 Step number 7 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 -1.495550 0.008311 0.283472 2 1 0 -1.936834 -0.117864 1.257057 3 6 0 -0.737343 -1.177060 -0.258564 4 6 0 -1.580056 1.171201 -0.326953 5 1 0 -0.729008 -1.156525 -1.342311 6 1 0 -1.215046 -2.100031 0.051864 7 1 0 -1.139062 1.336811 -1.290760 8 1 0 -2.090248 2.007949 0.112900 9 6 0 1.495550 0.008307 -0.283472 10 1 0 1.936834 -0.117868 -1.257056 11 6 0 1.580058 1.171197 0.326953 12 6 0 0.737340 -1.177061 0.258564 13 1 0 1.139065 1.336809 1.290760 14 1 0 2.090252 2.007945 -0.112900 15 1 0 0.729006 -1.156527 1.342311 16 1 0 1.215041 -2.100033 -0.051864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076345 0.000000 3 C 1.507907 2.204038 0.000000 4 C 1.316082 2.073177 2.495830 0.000000 5 H 2.141869 3.048667 1.083973 2.678347 0.000000 6 H 2.139493 2.429497 1.084639 3.313259 1.752187 7 H 2.090503 3.040377 2.747063 1.072766 2.527356 8 H 2.093159 2.419031 3.480319 1.074204 3.739587 9 C 3.044357 3.764360 2.528147 3.288399 2.725185 10 H 3.764361 4.618016 3.044683 3.859444 2.862306 11 C 3.288398 3.859443 3.350745 3.227060 3.679201 12 C 2.528147 3.044683 1.562726 3.350745 2.171037 13 H 3.117809 3.402699 3.498692 3.168286 4.079151 14 H 4.124758 4.755341 4.261545 3.770560 4.412885 15 H 2.725185 2.862305 2.171037 3.679202 3.054995 16 H 3.450344 3.946719 2.169426 4.311521 2.516901 6 7 8 9 10 6 H 0.000000 7 H 3.690568 0.000000 8 H 4.200619 1.823579 0.000000 9 C 3.450344 3.117809 4.124758 0.000000 10 H 3.946719 3.402700 4.755341 1.076345 0.000000 11 C 4.311521 3.168287 3.770560 1.316082 2.073177 12 C 2.169426 3.498692 4.261545 1.507907 2.204038 13 H 4.346098 3.442979 3.502319 2.090503 3.040376 14 H 5.275188 3.502320 4.186593 2.093159 2.419031 15 H 2.516901 4.079151 4.412885 2.141869 3.048667 16 H 2.432300 4.346098 5.275188 2.139493 2.429496 11 12 13 14 15 11 C 0.000000 12 C 2.495830 0.000000 13 H 1.072766 2.747063 0.000000 14 H 1.074204 3.480319 1.823579 0.000000 15 H 2.678347 1.083973 2.527356 3.739587 0.000000 16 H 3.313259 1.084639 3.690568 4.200619 1.752187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7889112 3.0447948 2.1102961 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 224.5032743009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687530594 A.U. after 8 cycles Convg = 0.6108D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000951981 -0.000266930 -0.000192763 2 1 -0.000016271 -0.000114438 0.000029505 3 6 0.000481195 0.000939028 -0.001005416 4 6 -0.004504406 -0.000330108 0.000282030 5 1 0.000077807 0.000190619 -0.000106673 6 1 -0.000103759 -0.000105429 -0.000203528 7 1 -0.000273025 0.000083768 -0.000239923 8 1 -0.000194939 -0.000396506 -0.000073320 9 6 0.000951987 -0.000266911 0.000192770 10 1 0.000016267 -0.000114439 -0.000029506 11 6 0.004504410 -0.000330144 -0.000282056 12 6 -0.000481189 0.000939027 0.001005413 13 1 0.000273019 0.000083771 0.000239944 14 1 0.000194937 -0.000396504 0.000073318 15 1 -0.000077806 0.000190621 0.000106675 16 1 0.000103753 -0.000105426 0.000203529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004504410 RMS 0.001001834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033867 Magnitude of corrector gradient = 0.0061921279 Magnitude of analytic gradient = 0.0069409081 Magnitude of difference = 0.0013247544 Angle between gradients (degrees)= 9.5622 Pt 23 Step number 8 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 -1.495500 0.008499 0.283530 2 1 0 -1.937121 -0.117838 1.257011 3 6 0 -0.737300 -1.177293 -0.258722 4 6 0 -1.580556 1.171205 -0.327024 5 1 0 -0.729673 -1.156445 -1.342535 6 1 0 -1.216485 -2.100173 0.051325 7 1 0 -1.137453 1.337039 -1.290569 8 1 0 -2.087789 2.008185 0.113424 9 6 0 1.495500 0.008495 -0.283530 10 1 0 1.937122 -0.117843 -1.257011 11 6 0 1.580559 1.171201 0.327023 12 6 0 0.737297 -1.177295 0.258722 13 1 0 1.137455 1.337036 1.290568 14 1 0 2.087793 2.008181 -0.113424 15 1 0 0.729670 -1.156447 1.342535 16 1 0 1.216481 -2.100176 -0.051325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076409 0.000000 3 C 1.508313 2.204419 0.000000 4 C 1.316015 2.073147 2.496235 0.000000 5 H 2.141885 3.048651 1.084040 2.678287 0.000000 6 H 2.139689 2.429537 1.085107 3.313248 1.752271 7 H 2.090694 3.040773 2.747124 1.073434 2.527142 8 H 2.092484 2.418775 3.479883 1.073226 3.738874 9 C 3.044280 3.764588 2.528262 3.288755 2.725798 10 H 3.764588 4.618449 3.044921 3.860127 2.863181 11 C 3.288755 3.860126 3.351267 3.228069 3.680018 12 C 2.528262 3.044921 1.562750 3.351267 2.171741 13 H 3.116343 3.401589 3.498122 3.167284 4.078829 14 H 4.122656 4.753734 4.260224 3.768679 4.411767 15 H 2.725798 2.863180 2.171741 3.680018 3.056024 16 H 3.451591 3.947989 2.170711 4.312929 2.519001 6 7 8 9 10 6 H 0.000000 7 H 3.690712 0.000000 8 H 4.200195 1.823396 0.000000 9 C 3.451591 3.116344 4.122656 0.000000 10 H 3.947989 3.401590 4.753735 1.076409 0.000000 11 C 4.312929 3.167285 3.768679 1.316015 2.073147 12 C 2.170711 3.498123 4.260224 1.508313 2.204419 13 H 4.346397 3.440563 3.498329 2.090694 3.040773 14 H 5.274843 3.498330 4.181740 2.092484 2.418774 15 H 2.519001 4.078830 4.411767 2.141885 3.048651 16 H 2.435130 4.346398 5.274843 2.139689 2.429536 11 12 13 14 15 11 C 0.000000 12 C 2.496235 0.000000 13 H 1.073434 2.747124 0.000000 14 H 1.073226 3.479883 1.823396 0.000000 15 H 2.678287 1.084040 2.527142 3.738874 0.000000 16 H 3.313248 1.085107 3.690712 4.200195 1.752271 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7879548 3.0444286 2.1099984 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 224.4873682654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687530577 A.U. after 8 cycles Convg = 0.5768D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001043295 -0.000497675 -0.000207404 2 1 0.000042833 -0.000108173 0.000010739 3 6 0.000156974 0.000837888 -0.000869924 4 6 -0.003506752 -0.000645076 -0.000310409 5 1 0.000193210 0.000192123 -0.000053714 6 1 0.000165115 0.000123022 -0.000239798 7 1 -0.000606189 -0.000003168 0.000131666 8 1 -0.000708475 0.000101070 0.000137649 9 6 0.001043286 -0.000497699 0.000207388 10 1 -0.000042830 -0.000108174 -0.000010740 11 6 0.003506742 -0.000645063 0.000310433 12 6 -0.000156973 0.000837887 0.000869930 13 1 0.000606200 -0.000003172 -0.000131675 14 1 0.000708474 0.000101070 -0.000137651 15 1 -0.000193210 0.000192123 0.000053711 16 1 -0.000165108 0.000123017 0.000239797 ------------------------------------------------------------------- Cartesian Forces: Max 0.003506752 RMS 0.000836136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026771 Magnitude of corrector gradient = 0.0063510723 Magnitude of analytic gradient = 0.0057929226 Magnitude of difference = 0.0011803490 Angle between gradients (degrees)= 9.8364 Pt 23 Step number 9 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 -1.495546 0.008339 0.283479 2 1 0 -1.936816 -0.117837 1.257075 3 6 0 -0.737269 -1.177085 -0.258552 4 6 0 -1.580073 1.171194 -0.326961 5 1 0 -0.729109 -1.156531 -1.342331 6 1 0 -1.215162 -2.100042 0.051843 7 1 0 -1.138974 1.336803 -1.290751 8 1 0 -2.089970 2.007992 0.112947 9 6 0 1.495547 0.008336 -0.283479 10 1 0 1.936816 -0.117842 -1.257075 11 6 0 1.580075 1.171190 0.326961 12 6 0 0.737267 -1.177087 0.258552 13 1 0 1.138977 1.336801 1.290751 14 1 0 2.089974 2.007987 -0.112947 15 1 0 0.729107 -1.156533 1.342331 16 1 0 1.215157 -2.100045 -0.051843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076350 0.000000 3 C 1.507983 2.204097 0.000000 4 C 1.316059 2.073171 2.495879 0.000000 5 H 2.141870 3.048664 1.084005 2.678324 0.000000 6 H 2.139519 2.429507 1.084701 3.313252 1.752193 7 H 2.090493 3.040387 2.747078 1.072794 2.527324 8 H 2.093091 2.419015 3.480305 1.074125 3.739516 9 C 3.044352 3.764351 2.528104 3.288398 2.725285 10 H 3.764351 4.618006 3.044631 3.859434 2.862395 11 C 3.288398 3.859434 3.350718 3.227095 3.679287 12 C 2.528104 3.044631 1.562579 3.350718 2.171061 13 H 3.117711 3.402588 3.498609 3.168224 4.079163 14 H 4.124525 4.755117 4.261360 3.770314 4.412799 15 H 2.725285 2.862395 2.171061 3.679287 3.055127 16 H 3.450455 3.946815 2.169459 4.311613 2.517092 6 7 8 9 10 6 H 0.000000 7 H 3.690565 0.000000 8 H 4.200591 1.823528 0.000000 9 C 3.450455 3.117712 4.124525 0.000000 10 H 3.946816 3.402590 4.755117 1.076350 0.000000 11 C 4.311613 3.168225 3.770314 1.316059 2.073171 12 C 2.169459 3.498609 4.261361 1.507983 2.204097 13 H 4.346120 3.442850 3.501973 2.090493 3.040387 14 H 5.275129 3.501974 4.186044 2.093091 2.419015 15 H 2.517092 4.079164 4.412799 2.141870 3.048664 16 H 2.432530 4.346120 5.275129 2.139519 2.429507 11 12 13 14 15 11 C 0.000000 12 C 2.495879 0.000000 13 H 1.072794 2.747078 0.000000 14 H 1.074125 3.480305 1.823529 0.000000 15 H 2.678324 1.084005 2.527325 3.739516 0.000000 16 H 3.313252 1.084701 3.690565 4.200591 1.752193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888314 3.0448575 2.1103154 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 224.5036210660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687530421 A.U. after 8 cycles Convg = 0.5252D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000937836 -0.000313067 -0.000182016 2 1 -0.000012378 -0.000113276 0.000027320 3 6 0.000369508 0.000930113 -0.001019863 4 6 -0.004438244 -0.000338367 0.000239218 5 1 0.000097209 0.000189475 -0.000086176 6 1 -0.000071999 -0.000075974 -0.000208951 7 1 -0.000288026 0.000078552 -0.000225950 8 1 -0.000240042 -0.000357451 -0.000056066 9 6 0.000937840 -0.000313068 0.000182010 10 1 0.000012376 -0.000113280 -0.000027320 11 6 0.004438238 -0.000338375 -0.000239211 12 6 -0.000369499 0.000930111 0.001019858 13 1 0.000288033 0.000078554 0.000225950 14 1 0.000240037 -0.000357453 0.000056067 15 1 -0.000097207 0.000189477 0.000086179 16 1 0.000071991 -0.000075970 0.000208952 ------------------------------------------------------------------- Cartesian Forces: Max 0.004438244 RMS 0.000986830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024345 Magnitude of corrector gradient = 0.0061920730 Magnitude of analytic gradient = 0.0068369559 Magnitude of difference = 0.0011303675 Angle between gradients (degrees)= 8.1820 Pt 23 Step number 10 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 = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 7.21555 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 10 Calculating another point on the path. PES minimum detected within a second-order step. 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 -0.00123 0.31437 3 -0.00465 0.62859 4 -0.00965 0.94283 5 -0.01552 1.25705 6 -0.02167 1.57127 7 -0.02768 1.88547 8 -0.03326 2.19962 9 -0.03823 2.51366 10 -0.04256 2.82757 11 -0.04630 3.14142 12 -0.04955 3.45537 13 -0.05240 3.76948 14 -0.05491 4.08371 15 -0.05712 4.39798 16 -0.05907 4.71226 17 -0.06079 5.02638 18 -0.06230 5.34001 19 -0.06362 5.65064 20 -0.06479 5.96327 21 -0.06582 6.27676 22 -0.06672 6.59028 23 -0.06752 6.90305 24 -0.06821 7.21555 -------------------------------------------------------------------------- Total number of points: 23 Total number of gradient calculations: 54 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495546 0.008339 0.283479 2 1 0 -1.936816 -0.117837 1.257075 3 6 0 -0.737269 -1.177085 -0.258552 4 6 0 -1.580073 1.171194 -0.326961 5 1 0 -0.729109 -1.156531 -1.342331 6 1 0 -1.215162 -2.100042 0.051843 7 1 0 -1.138974 1.336803 -1.290751 8 1 0 -2.089970 2.007992 0.112947 9 6 0 1.495547 0.008336 -0.283479 10 1 0 1.936816 -0.117842 -1.257075 11 6 0 1.580075 1.171190 0.326961 12 6 0 0.737267 -1.177087 0.258552 13 1 0 1.138977 1.336801 1.290751 14 1 0 2.089974 2.007987 -0.112947 15 1 0 0.729107 -1.156533 1.342331 16 1 0 1.215157 -2.100045 -0.051843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076350 0.000000 3 C 1.507983 2.204097 0.000000 4 C 1.316059 2.073171 2.495879 0.000000 5 H 2.141870 3.048664 1.084005 2.678324 0.000000 6 H 2.139519 2.429507 1.084701 3.313252 1.752193 7 H 2.090493 3.040387 2.747078 1.072794 2.527324 8 H 2.093091 2.419015 3.480305 1.074125 3.739516 9 C 3.044352 3.764351 2.528104 3.288398 2.725285 10 H 3.764351 4.618006 3.044631 3.859434 2.862395 11 C 3.288398 3.859434 3.350718 3.227095 3.679287 12 C 2.528104 3.044631 1.562579 3.350718 2.171061 13 H 3.117711 3.402588 3.498609 3.168224 4.079163 14 H 4.124525 4.755117 4.261360 3.770314 4.412799 15 H 2.725285 2.862395 2.171061 3.679287 3.055127 16 H 3.450455 3.946815 2.169459 4.311613 2.517092 6 7 8 9 10 6 H 0.000000 7 H 3.690565 0.000000 8 H 4.200591 1.823528 0.000000 9 C 3.450455 3.117712 4.124525 0.000000 10 H 3.946816 3.402590 4.755117 1.076350 0.000000 11 C 4.311613 3.168225 3.770314 1.316059 2.073171 12 C 2.169459 3.498609 4.261361 1.507983 2.204097 13 H 4.346120 3.442850 3.501973 2.090493 3.040387 14 H 5.275129 3.501974 4.186044 2.093091 2.419015 15 H 2.517092 4.079164 4.412799 2.141870 3.048664 16 H 2.432530 4.346120 5.275129 2.139519 2.429507 11 12 13 14 15 11 C 0.000000 12 C 2.495879 0.000000 13 H 1.072794 2.747078 0.000000 14 H 1.074125 3.480305 1.823529 0.000000 15 H 2.678324 1.084005 2.527325 3.739516 0.000000 16 H 3.313252 1.084701 3.690565 4.200591 1.752193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888314 3.0448575 2.1103154 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16675 -11.16666 -11.16490 -11.16475 -11.15281 Alpha occ. eigenvalues -- -11.15255 -1.09862 -1.04192 -0.97381 -0.86536 Alpha occ. eigenvalues -- -0.75520 -0.74884 -0.65493 -0.63516 -0.60079 Alpha occ. eigenvalues -- -0.57671 -0.55696 -0.51540 -0.51160 -0.46661 Alpha occ. eigenvalues -- -0.46431 -0.36006 -0.34923 Alpha virt. eigenvalues -- 0.18941 0.19143 0.29201 0.29365 0.30941 Alpha virt. eigenvalues -- 0.33097 0.33216 0.35812 0.36570 0.37763 Alpha virt. eigenvalues -- 0.38568 0.38777 0.44349 0.50630 0.52665 Alpha virt. eigenvalues -- 0.58990 0.60317 0.86206 0.87130 0.92835 Alpha virt. eigenvalues -- 0.92876 0.96483 1.02558 1.04746 1.04988 Alpha virt. eigenvalues -- 1.07327 1.09043 1.11953 1.13023 1.18422 Alpha virt. eigenvalues -- 1.20156 1.21569 1.29695 1.31206 1.34785 Alpha virt. eigenvalues -- 1.34880 1.37258 1.39603 1.40668 1.44985 Alpha virt. eigenvalues -- 1.45455 1.55122 1.56357 1.62349 1.68072 Alpha virt. eigenvalues -- 1.75333 1.79778 1.97694 2.13812 2.35465 Alpha virt. eigenvalues -- 2.51991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295286 0.401690 0.279561 0.538886 -0.047788 -0.043960 2 H 0.401690 0.460508 -0.038864 -0.042168 0.002117 -0.001838 3 C 0.279561 -0.038864 5.451426 -0.086550 0.391667 0.387623 4 C 0.538886 -0.042168 -0.086550 5.190486 0.000620 0.002533 5 H -0.047788 0.002117 0.391667 0.000620 0.496861 -0.023605 6 H -0.043960 -0.001838 0.387623 0.002533 -0.023605 0.502674 7 H -0.053594 0.002295 -0.002193 0.399641 0.001906 0.000041 8 H -0.051030 -0.002189 0.002571 0.395618 0.000027 -0.000055 9 C -0.007861 0.000074 -0.093723 -0.001859 -0.001789 0.003884 10 H 0.000074 0.000003 0.000956 -0.000021 0.000876 -0.000043 11 C -0.001859 -0.000021 -0.000201 -0.002022 0.000322 -0.000044 12 C -0.093723 0.000956 0.242273 -0.000201 -0.042303 -0.041571 13 H 0.000938 0.000063 -0.000046 0.000727 0.000022 0.000000 14 H 0.000037 0.000000 -0.000060 0.000217 0.000000 0.000001 15 H -0.001789 0.000876 -0.042303 0.000322 0.002881 -0.000978 16 H 0.003884 -0.000043 -0.041571 -0.000044 -0.000978 -0.001392 7 8 9 10 11 12 1 C -0.053594 -0.051030 -0.007861 0.000074 -0.001859 -0.093723 2 H 0.002295 -0.002189 0.000074 0.000003 -0.000021 0.000956 3 C -0.002193 0.002571 -0.093723 0.000956 -0.000201 0.242273 4 C 0.399641 0.395618 -0.001859 -0.000021 -0.002022 -0.000201 5 H 0.001906 0.000027 -0.001789 0.000876 0.000322 -0.042303 6 H 0.000041 -0.000055 0.003884 -0.000043 -0.000044 -0.041571 7 H 0.464272 -0.021837 0.000938 0.000063 0.000727 -0.000046 8 H -0.021837 0.471324 0.000037 0.000000 0.000217 -0.000060 9 C 0.000938 0.000037 5.295286 0.401690 0.538886 0.279561 10 H 0.000063 0.000000 0.401690 0.460508 -0.042168 -0.038864 11 C 0.000727 0.000217 0.538886 -0.042168 5.190486 -0.086550 12 C -0.000046 -0.000060 0.279561 -0.038864 -0.086550 5.451426 13 H 0.000035 0.000022 -0.053594 0.002295 0.399641 -0.002193 14 H 0.000022 -0.000002 -0.051030 -0.002189 0.395618 0.002571 15 H 0.000022 0.000000 -0.047788 0.002117 0.000620 0.391667 16 H 0.000000 0.000001 -0.043960 -0.001838 0.002533 0.387623 13 14 15 16 1 C 0.000938 0.000037 -0.001789 0.003884 2 H 0.000063 0.000000 0.000876 -0.000043 3 C -0.000046 -0.000060 -0.042303 -0.041571 4 C 0.000727 0.000217 0.000322 -0.000044 5 H 0.000022 0.000000 0.002881 -0.000978 6 H 0.000000 0.000001 -0.000978 -0.001392 7 H 0.000035 0.000022 0.000022 0.000000 8 H 0.000022 -0.000002 0.000000 0.000001 9 C -0.053594 -0.051030 -0.047788 -0.043960 10 H 0.002295 -0.002189 0.002117 -0.001838 11 C 0.399641 0.395618 0.000620 0.002533 12 C -0.002193 0.002571 0.391667 0.387623 13 H 0.464272 -0.021837 0.001906 0.000041 14 H -0.021837 0.471324 0.000027 -0.000055 15 H 0.001906 0.000027 0.496861 -0.023605 16 H 0.000041 -0.000055 -0.023605 0.502674 Mulliken atomic charges: 1 1 C -0.218751 2 H 0.216541 3 C -0.450565 4 C -0.396184 5 H 0.219166 6 H 0.216728 7 H 0.207708 8 H 0.205358 9 C -0.218751 10 H 0.216541 11 C -0.396184 12 C -0.450565 13 H 0.207708 14 H 0.205358 15 H 0.219166 16 H 0.216728 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002211 3 C -0.014671 4 C 0.016882 9 C -0.002211 11 C 0.016882 12 C -0.014671 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.487959 2 H 0.491355 3 C -0.944682 4 C -0.859186 5 H 0.390705 6 H 0.507342 7 H 0.325603 8 H 0.576822 9 C -0.487959 10 H 0.491355 11 C -0.859186 12 C -0.944682 13 H 0.325602 14 H 0.576823 15 H 0.390705 16 H 0.507342 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003396 2 H 0.000000 3 C -0.046635 4 C 0.043239 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.003396 10 H 0.000000 11 C 0.043239 12 C -0.046635 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 642.1771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2395 Z= 0.0000 Tot= 0.2395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1203 YY= -36.8755 ZZ= -37.3897 XY= 0.0000 XZ= -2.3684 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3252 YY= 1.9197 ZZ= 1.4055 XY= 0.0000 XZ= -2.3684 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.0742 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.1404 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3762 YYZ= 0.0000 XYZ= 0.3250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -516.7136 YYYY= -301.5649 ZZZZ= -90.7886 XXXY= 0.0002 XXXZ= -27.3563 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -11.0385 ZZZY= 0.0000 XXYY= -120.1688 XXZZ= -93.9630 YYZZ= -67.9648 XXYZ= 0.0000 YYXZ= -4.9204 ZZXY= 0.0000 N-N= 2.245036210660D+02 E-N=-9.873929429499D+02 KE= 2.312985006621D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.099 0.000 61.897 -5.639 0.000 46.169 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000937836 -0.000313067 -0.000182016 2 1 -0.000012378 -0.000113276 0.000027320 3 6 0.000369508 0.000930113 -0.001019863 4 6 -0.004438244 -0.000338367 0.000239218 5 1 0.000097209 0.000189475 -0.000086176 6 1 -0.000071999 -0.000075974 -0.000208951 7 1 -0.000288026 0.000078552 -0.000225950 8 1 -0.000240042 -0.000357451 -0.000056066 9 6 0.000937840 -0.000313068 0.000182010 10 1 0.000012376 -0.000113280 -0.000027320 11 6 0.004438238 -0.000338375 -0.000239211 12 6 -0.000369499 0.000930111 0.001019858 13 1 0.000288033 0.000078554 0.000225950 14 1 0.000240037 -0.000357453 0.000056067 15 1 -0.000097207 0.000189477 0.000086179 16 1 0.000071991 -0.000075970 0.000208952 ------------------------------------------------------------------- Cartesian Forces: Max 0.004438244 RMS 0.000986830 This type of calculation cannot be archived. Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 18 minutes 2.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 16:22:06 2010.