Entering Link 1 = C:\G09W\l1.exe PID= 4380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\butadiene\ICR of qs ts butadiene 3.chk ------------------------------------------------------------------- # irc=(maxpoints=100,calcfc) rhf/3-21g scrf=check geom=connectivity ------------------------------------------------------------------- 1/10=4,14=-1,18=10,38=1,40=1,42=100,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=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=4,14=-1,18=10,42=100,44=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,42=100,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42674 1.4126 0.49435 C 1.29285 0.69848 -0.29092 C 1.29429 -0.69596 -0.29086 C 0.42949 -1.41212 0.49412 C -1.53044 0.6867 -0.23015 C -1.5289 -0.68926 -0.2304 H 0.35444 2.47848 0.38157 H 0.12338 1.04301 1.45248 H 1.82709 1.208 -1.0716 H 1.83012 -1.20447 -1.0711 H 0.35988 -2.47819 0.38118 H 0.12468 -1.04373 1.45222 H -2.03921 1.21902 0.55137 H -1.42556 1.22184 -1.1517 H -1.42278 -1.22349 -1.15233 H -2.03625 -1.22304 0.55102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian 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 0.426739 1.412596 0.494345 2 6 0 1.292855 0.698476 -0.290919 3 6 0 1.294291 -0.695965 -0.290858 4 6 0 0.429490 -1.412122 0.494124 5 6 0 -1.530437 0.686698 -0.230147 6 6 0 -1.528903 -0.689255 -0.230397 7 1 0 0.354440 2.478480 0.381570 8 1 0 0.123378 1.043007 1.452476 9 1 0 1.827089 1.207998 -1.071604 10 1 0 1.830123 -1.204471 -1.071099 11 1 0 0.359879 -2.478191 0.381178 12 1 0 0.124682 -1.043728 1.452224 13 1 0 -2.039215 1.219020 0.551373 14 1 0 -1.425557 1.221843 -1.151698 15 1 0 -1.422781 -1.223490 -1.152332 16 1 0 -2.036247 -1.223036 0.551022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369950 0.000000 3 C 2.411476 1.394441 0.000000 4 C 2.824719 2.411704 1.370022 0.000000 5 C 2.209605 2.823970 3.145557 2.961575 0.000000 6 C 2.961007 3.145120 2.823850 2.209699 1.375954 7 H 1.074269 2.121621 3.378250 3.892952 2.671599 8 H 1.070812 2.127393 2.726586 2.653261 2.386059 9 H 2.110696 1.074472 2.125679 3.357055 3.500398 10 H 3.356954 2.125687 1.074463 2.110644 3.946781 11 H 3.893007 3.378368 2.121577 1.074294 3.736781 12 H 2.653732 2.727351 2.127735 1.070783 2.926459 13 H 2.474197 3.476077 3.935579 3.608418 1.073776 14 H 2.485326 2.899072 3.437530 3.617693 1.070811 15 H 3.616796 3.436664 2.898776 2.485418 2.123872 16 H 3.607778 3.934970 3.475493 2.473630 2.124419 6 7 8 9 10 6 C 0.000000 7 H 3.735777 0.000000 8 H 2.926230 1.805772 0.000000 9 H 3.945869 2.427866 3.049727 0.000000 10 H 3.500755 4.225164 3.785837 2.412471 0.000000 11 H 2.672417 4.956674 3.688149 4.225076 2.427568 12 H 2.385625 3.688500 2.086735 3.786577 3.049840 13 H 2.124405 2.710103 2.349420 4.193147 4.845359 14 H 2.124093 2.664289 3.035276 3.253662 4.061152 15 H 1.070809 4.383600 3.783204 4.059594 3.253973 16 H 1.073749 4.409684 3.257537 4.844400 4.192903 11 12 13 14 15 11 H 0.000000 12 H 1.805586 0.000000 13 H 4.410667 3.257914 0.000000 14 H 4.384945 3.783710 1.810259 0.000000 15 H 2.665296 3.034907 3.041127 2.445335 0.000000 16 H 2.710291 2.348176 2.442058 3.041321 1.810458 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): 4.4453576 3.6241167 2.3548203 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 227.5560933224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.603208367 A.U. after 12 cycles Convg = 0.6955D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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= 6.68D-02 1.03D-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= 3.31D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.80D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.09D-07 6.96D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.15D-10 3.96D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.22D-12 2.72D-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 -- -11.17188 -11.17141 -11.16236 -11.16212 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09754 -1.01487 -0.97892 -0.84876 Alpha occ. eigenvalues -- -0.79314 -0.71238 -0.67581 -0.63965 -0.59518 Alpha occ. eigenvalues -- -0.56716 -0.56497 -0.51449 -0.50040 -0.48110 Alpha occ. eigenvalues -- -0.47760 -0.30294 -0.30084 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26628 0.28093 0.31646 Alpha virt. eigenvalues -- 0.32853 0.33394 0.33555 0.35655 0.39608 Alpha virt. eigenvalues -- 0.39623 0.43803 0.44670 0.49573 0.53393 Alpha virt. eigenvalues -- 0.60227 0.66367 0.83950 0.88181 0.92839 Alpha virt. eigenvalues -- 0.97471 1.00368 1.00716 1.02723 1.06612 Alpha virt. eigenvalues -- 1.08584 1.08638 1.10664 1.12707 1.18705 Alpha virt. eigenvalues -- 1.20794 1.30189 1.31986 1.32448 1.33316 Alpha virt. eigenvalues -- 1.37292 1.38082 1.39956 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47228 1.52611 1.57283 1.63116 1.67558 Alpha virt. eigenvalues -- 1.78619 1.88057 1.92892 2.21305 2.29917 Alpha virt. eigenvalues -- 2.77278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307902 0.464805 -0.101987 -0.029700 0.057206 -0.016161 2 C 0.464805 5.237822 0.426771 -0.101916 -0.028717 -0.023533 3 C -0.101987 0.426771 5.237724 0.464828 -0.023480 -0.028706 4 C -0.029700 -0.101916 0.464828 5.307931 -0.016133 0.057227 5 C 0.057206 -0.028717 -0.023480 -0.016133 5.343592 0.439435 6 C -0.016161 -0.023533 -0.028706 0.057227 0.439435 5.343506 7 H 0.391046 -0.046094 0.003348 0.000194 -0.005139 0.000407 8 H 0.400331 -0.053697 0.000355 -0.000052 -0.018134 -0.004679 9 H -0.038981 0.406080 -0.038909 0.002419 0.000679 -0.000030 10 H 0.002421 -0.038904 0.406083 -0.038995 -0.000029 0.000678 11 H 0.000195 0.003347 -0.046103 0.391039 0.000406 -0.005125 12 H -0.000052 0.000366 -0.053640 0.400310 -0.004673 -0.018152 13 H -0.010750 0.000490 0.000116 0.001087 0.392375 -0.049473 14 H -0.010049 -0.003431 0.000716 0.000839 0.396628 -0.046162 15 H 0.000842 0.000718 -0.003437 -0.010049 -0.046200 0.396630 16 H 0.001090 0.000117 0.000490 -0.010782 -0.049471 0.392395 7 8 9 10 11 12 1 C 0.391046 0.400331 -0.038981 0.002421 0.000195 -0.000052 2 C -0.046094 -0.053697 0.406080 -0.038904 0.003347 0.000366 3 C 0.003348 0.000355 -0.038909 0.406083 -0.046103 -0.053640 4 C 0.000194 -0.000052 0.002419 -0.038995 0.391039 0.400310 5 C -0.005139 -0.018134 0.000679 -0.000029 0.000406 -0.004673 6 C 0.000407 -0.004679 -0.000030 0.000678 -0.005125 -0.018152 7 H 0.470246 -0.024153 -0.002544 -0.000044 -0.000001 -0.000035 8 H -0.024153 0.464888 0.001904 0.000042 -0.000035 0.004269 9 H -0.002544 0.001904 0.451161 -0.001633 -0.000044 0.000042 10 H -0.000044 0.000042 -0.001633 0.451151 -0.002546 0.001903 11 H -0.000001 -0.000035 -0.000044 -0.002546 0.470312 -0.024175 12 H -0.000035 0.004269 0.000042 0.001903 -0.024175 0.464875 13 H -0.000035 -0.001605 -0.000006 0.000001 -0.000009 0.000160 14 H -0.000222 0.000589 0.000067 0.000006 -0.000011 0.000012 15 H -0.000011 0.000012 0.000006 0.000067 -0.000221 0.000590 16 H -0.000009 0.000160 0.000001 -0.000006 -0.000034 -0.001611 13 14 15 16 1 C -0.010750 -0.010049 0.000842 0.001090 2 C 0.000490 -0.003431 0.000718 0.000117 3 C 0.000116 0.000716 -0.003437 0.000490 4 C 0.001087 0.000839 -0.010049 -0.010782 5 C 0.392375 0.396628 -0.046200 -0.049471 6 C -0.049473 -0.046162 0.396630 0.392395 7 H -0.000035 -0.000222 -0.000011 -0.000009 8 H -0.001605 0.000589 0.000012 0.000160 9 H -0.000006 0.000067 0.000006 0.000001 10 H 0.000001 0.000006 0.000067 -0.000006 11 H -0.000009 -0.000011 -0.000221 -0.000034 12 H 0.000160 0.000012 0.000590 -0.001611 13 H 0.478612 -0.024598 0.002166 -0.002413 14 H -0.024598 0.461814 -0.002522 0.002164 15 H 0.002166 -0.002522 0.461795 -0.024566 16 H -0.002413 0.002164 -0.024566 0.478555 Mulliken atomic charges: 1 1 C -0.418158 2 C -0.244224 3 C -0.244169 4 C -0.418249 5 C -0.438345 6 C -0.438258 7 H 0.213045 8 H 0.229805 9 H 0.219787 10 H 0.219806 11 H 0.213002 12 H 0.229814 13 H 0.213883 14 H 0.224160 15 H 0.224180 16 H 0.213921 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024692 2 C -0.024437 3 C -0.024363 4 C 0.024567 5 C -0.000302 6 C -0.000157 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.901420 2 C -0.527904 3 C -0.528130 4 C -0.901569 5 C -0.950557 6 C -0.950371 7 H 0.549103 8 H 0.366013 9 H 0.544669 10 H 0.544831 11 H 0.549159 12 H 0.366128 13 H 0.488687 14 H 0.431498 15 H 0.431342 16 H 0.488522 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013696 2 C 0.016765 3 C 0.016701 4 C 0.013718 5 C -0.030373 6 C -0.030507 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5721 Y= -0.0007 Z= 0.0646 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4385 YY= -35.8796 ZZ= -37.4462 XY= -0.0082 XZ= -3.1286 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8504 YY= 2.7085 ZZ= 1.1419 XY= -0.0082 XZ= -3.1286 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6052 YYY= -0.0031 ZZZ= 0.4203 XYY= -1.5810 XXY= 0.0002 XXZ= -2.4927 XZZ= -1.1399 YZZ= -0.0011 YYZ= -1.1509 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1342 YYYY= -301.8233 ZZZZ= -99.5835 XXXY= -0.0513 XXXZ= -20.6027 YYYX= -0.0396 YYYZ= -0.0224 ZZZX= -4.3614 ZZZY= -0.0081 XXYY= -119.1728 XXZZ= -80.1970 YYZZ= -69.6679 XXYZ= -0.0088 YYXZ= -5.4920 ZZXY= 0.0014 N-N= 2.275560933224D+02 E-N=-9.934126671877D+02 KE= 2.311840433774D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.450 -0.016 72.909 -9.112 -0.012 42.224 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 -0.000065206 0.000011963 0.000011373 2 6 0.000024868 -0.000029119 -0.000042883 3 6 0.000029302 -0.000013078 0.000014817 4 6 -0.000007695 0.000012629 -0.000029490 5 6 -0.000014927 -0.000050639 0.000033761 6 6 -0.000034997 0.000060575 -0.000045676 7 1 0.000003589 0.000008127 0.000005344 8 1 -0.000023811 0.000046235 -0.000011126 9 1 0.000018310 0.000001490 0.000017643 10 1 -0.000003353 0.000001278 -0.000009374 11 1 -0.000017248 0.000004093 -0.000016265 12 1 0.000008471 0.000003890 -0.000000188 13 1 0.000035131 -0.000016177 0.000029675 14 1 0.000034928 -0.000002826 0.000006661 15 1 0.000023743 -0.000045613 0.000033890 16 1 -0.000011105 0.000007171 0.000001836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065206 RMS 0.000026238 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 0.2648 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381288 1.407791 0.494094 2 6 0 1.266208 0.693039 -0.289242 3 6 0 1.267633 -0.690583 -0.289183 4 6 0 0.384030 -1.407406 0.493874 5 6 0 -1.541246 0.694016 -0.220337 6 6 0 -1.539707 -0.696615 -0.220589 7 1 0 0.320637 2.475213 0.384499 8 1 0 0.108075 1.047018 1.466059 9 1 0 1.805735 1.207794 -1.062874 10 1 0 1.808737 -1.204309 -1.062387 11 1 0 0.326018 -2.474979 0.384082 12 1 0 0.109417 -1.047770 1.465836 13 1 0 -2.077481 1.216785 0.550287 14 1 0 -1.463742 1.220514 -1.150568 15 1 0 -1.460990 -1.222261 -1.151197 16 1 0 -2.074547 -1.220891 0.549941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381147 0.000000 3 C 2.408797 1.383623 0.000000 4 C 2.815198 2.409020 1.381220 0.000000 5 C 2.171640 2.808299 3.132356 2.938155 0.000000 6 C 2.937604 3.131934 2.808185 2.171738 1.390631 7 H 1.074746 2.127010 3.372375 3.884676 2.646714 8 H 1.072156 2.132523 2.728499 2.654334 2.385121 9 H 2.119716 1.074509 2.119431 3.359164 3.489429 10 H 3.359064 2.119439 1.074501 2.119667 3.941455 11 H 3.884722 3.372486 2.126969 1.074771 3.727536 12 H 2.654803 2.729264 2.132872 1.072129 2.932863 13 H 2.466816 3.487029 3.941136 3.598416 1.074569 14 H 2.478733 2.910796 3.443063 3.608935 1.071698 15 H 3.608067 3.442230 2.910521 2.478838 2.131914 16 H 3.597807 3.940558 3.486478 2.466279 2.131809 6 7 8 9 10 6 C 0.000000 7 H 3.726594 0.000000 8 H 2.932613 1.804078 0.000000 9 H 3.940584 2.430381 3.050148 0.000000 10 H 3.489765 4.224548 3.788636 2.412105 0.000000 11 H 2.647477 4.950195 3.690885 4.224460 2.430089 12 H 2.384732 3.691248 2.094788 3.789385 3.050263 13 H 2.131795 2.713318 2.375734 4.204965 4.854390 14 H 2.132138 2.667341 3.057359 3.270678 4.073900 15 H 1.071696 4.382222 3.802844 4.072403 3.270982 16 H 1.074540 4.407433 3.278188 4.853481 4.204732 11 12 13 14 15 11 H 0.000000 12 H 1.803894 0.000000 13 H 4.408350 3.278561 0.000000 14 H 4.383498 3.803355 1.808203 0.000000 15 H 2.668291 3.057039 3.037113 2.442777 0.000000 16 H 2.713477 2.374559 2.437678 3.037313 1.808405 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): 4.4597029 3.6616062 2.3730253 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 227.8247227071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.604167707 A.U. after 11 cycles Convg = 0.4266D-08 -V/T = 2.0021 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 -0.011543740 -0.002715089 -0.001911057 2 6 0.001111873 -0.003528667 -0.001832251 3 6 0.001109803 0.003491001 -0.001775651 4 6 -0.011491636 0.002722625 -0.001951103 5 6 0.010423954 0.005893408 0.003708206 6 6 0.010410437 -0.005871069 0.003627652 7 1 -0.000223566 -0.000175579 -0.000025256 8 1 0.000820088 0.000436218 0.000158455 9 1 0.000409775 -0.000021601 0.000349994 10 1 0.000386793 0.000025493 0.000321999 11 1 -0.000247439 0.000187894 -0.000048092 12 1 0.000855075 -0.000384472 0.000169945 13 1 -0.000423016 -0.000338541 -0.000460621 14 1 -0.000557146 -0.000268118 0.000064264 15 1 -0.000569932 0.000217676 0.000091917 16 1 -0.000471322 0.000328821 -0.000488401 ------------------------------------------------------------------- Cartesian Forces: Max 0.011543740 RMS 0.003647735 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 = 0.26472 NET REACTION COORDINATE UP TO THIS POINT = 0.26472 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363589 1.403577 0.490300 2 6 0 1.267769 0.687546 -0.291784 3 6 0 1.269200 -0.685124 -0.291755 4 6 0 0.366369 -1.403150 0.490073 5 6 0 -1.524671 0.702162 -0.214484 6 6 0 -1.523207 -0.704789 -0.214789 7 1 0 0.316378 2.472610 0.383978 8 1 0 0.121472 1.052395 1.475503 9 1 0 1.813836 1.207845 -1.057102 10 1 0 1.816481 -1.204280 -1.056973 11 1 0 0.321353 -2.472242 0.383437 12 1 0 0.123273 -1.052733 1.475324 13 1 0 -2.088654 1.213921 0.544869 14 1 0 -1.474426 1.218735 -1.153242 15 1 0 -1.471806 -1.220834 -1.153766 16 1 0 -2.086198 -1.218067 0.544297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393520 0.000000 3 C 2.407159 1.372671 0.000000 4 C 2.806728 2.407246 1.393529 0.000000 5 C 2.134064 2.793548 3.120297 2.916294 0.000000 6 C 2.915880 3.119947 2.793537 2.134252 1.406953 7 H 1.075344 2.132662 3.366863 3.877534 2.623376 8 H 1.073580 2.137853 2.731200 2.657207 2.385059 9 H 2.129785 1.074529 2.113223 3.362471 3.480137 10 H 3.362420 2.113198 1.074522 2.129724 3.937970 11 H 3.877522 3.366881 2.132626 1.075340 3.720505 12 H 2.657345 2.731504 2.137956 1.073596 2.941229 13 H 2.460171 3.498947 3.947340 3.588760 1.075449 14 H 2.472589 2.922995 3.448815 3.600458 1.072679 15 H 3.599884 3.448217 2.922869 2.472718 2.140786 16 H 3.588507 3.947085 3.498815 2.460138 2.139705 6 7 8 9 10 6 C 0.000000 7 H 3.720008 0.000000 8 H 2.941046 1.801784 0.000000 9 H 3.937450 2.432842 3.049976 0.000000 10 H 3.480269 4.224472 3.791975 2.412126 0.000000 11 H 2.623769 4.944854 3.695352 4.224417 2.432676 12 H 2.385045 3.695452 2.105128 3.792282 3.049992 13 H 2.139687 2.719258 2.403503 4.218504 4.864532 14 H 2.140799 2.672494 3.079750 3.289685 4.087828 15 H 1.072671 4.382213 3.823502 4.086964 3.289753 16 H 1.075464 4.406718 3.300901 4.864133 4.218430 11 12 13 14 15 11 H 0.000000 12 H 1.801794 0.000000 13 H 4.407039 3.300922 0.000000 14 H 4.382867 3.823816 1.805791 0.000000 15 H 2.672908 3.079716 3.032144 2.439571 0.000000 16 H 2.719399 2.403312 2.431989 3.032146 1.805797 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): 4.4710518 3.6965337 2.3893525 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 228.0300022105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.607254093 A.U. after 11 cycles Convg = 0.3633D-08 -V/T = 2.0025 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 -0.024241875 -0.005589942 -0.004118255 2 6 0.002269071 -0.006803024 -0.003809260 3 6 0.002245561 0.006801571 -0.003832442 4 6 -0.024246834 0.005588605 -0.004106298 5 6 0.021938315 0.012582676 0.007852848 6 6 0.021913850 -0.012579029 0.007856756 7 1 -0.000455825 -0.000383328 -0.000076421 8 1 0.001755675 0.000854764 0.000324785 9 1 0.000913428 -0.000028419 0.000764909 10 1 0.000909698 0.000029065 0.000751473 11 1 -0.000464550 0.000379567 -0.000076087 12 1 0.001768418 -0.000850209 0.000313417 13 1 -0.000957237 -0.000676462 -0.001025784 14 1 -0.001193750 -0.000544046 0.000110838 15 1 -0.001194962 0.000536270 0.000108041 16 1 -0.000958983 0.000681942 -0.001038519 ------------------------------------------------------------------- Cartesian Forces: Max 0.024246834 RMS 0.007671681 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 = 0.26467 NET REACTION COORDINATE UP TO THIS POINT = 0.52940 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345836 1.399630 0.486791 2 6 0 1.269422 0.682428 -0.294559 3 6 0 1.270840 -0.680006 -0.294545 4 6 0 0.348614 -1.399218 0.486564 5 6 0 -1.508352 0.710932 -0.208653 6 6 0 -1.506894 -0.713545 -0.208963 7 1 0 0.312389 2.470064 0.383461 8 1 0 0.135570 1.058136 1.483774 9 1 0 1.822782 1.208201 -1.050742 10 1 0 1.825392 -1.204614 -1.050669 11 1 0 0.317320 -2.469694 0.382931 12 1 0 0.137420 -1.058413 1.483577 13 1 0 -2.099746 1.210493 0.538745 14 1 0 -1.484967 1.216130 -1.155543 15 1 0 -1.482345 -1.218273 -1.156069 16 1 0 -2.097328 -1.214652 0.538142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406378 0.000000 3 C 2.406451 1.362435 0.000000 4 C 2.798850 2.406510 1.406377 0.000000 5 C 2.096656 2.779249 3.109018 2.895580 0.000000 6 C 2.895202 3.108698 2.779255 2.096859 1.424478 7 H 1.075930 2.138052 3.361735 3.870825 2.600048 8 H 1.074619 2.142253 2.733568 2.660527 2.384815 9 H 2.140565 1.074456 2.107558 3.366767 3.471721 10 H 3.366743 2.107541 1.074460 2.140521 3.936008 11 H 3.870822 3.361749 2.138025 1.075935 3.714758 12 H 2.660639 2.733811 2.142323 1.074609 2.950050 13 H 2.453435 3.510633 3.953379 3.578796 1.076063 14 H 2.466328 2.934756 3.454145 3.591459 1.073486 15 H 3.590912 3.453561 2.934617 2.466454 2.149443 16 H 3.578570 3.953140 3.510523 2.453438 2.147666 6 7 8 9 10 6 C 0.000000 7 H 3.714314 0.000000 8 H 2.949899 1.798748 0.000000 9 H 3.935536 2.435266 3.048438 0.000000 10 H 3.471851 4.224827 3.794594 2.412817 0.000000 11 H 2.600415 4.939760 3.700064 4.224777 2.435142 12 H 2.384827 3.700138 2.116550 3.794833 3.048447 13 H 2.147664 2.725624 2.431651 4.232339 4.875006 14 H 2.149451 2.677942 3.101144 3.309418 4.102374 15 H 1.073482 4.381216 3.842975 4.101553 3.309444 16 H 1.076052 4.405429 3.323495 4.874632 4.232276 11 12 13 14 15 11 H 0.000000 12 H 1.798749 0.000000 13 H 4.405707 3.323485 0.000000 14 H 4.381830 3.843259 1.802386 0.000000 15 H 2.678314 3.101117 3.025307 2.434404 0.000000 16 H 2.725756 2.431535 2.425147 3.025270 1.802379 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): 4.4804880 3.7306249 2.4045800 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 228.2177241328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.612501723 A.U. after 11 cycles Convg = 0.3237D-08 -V/T = 2.0028 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 -0.036136807 -0.008297678 -0.006732910 2 6 0.003054750 -0.009179409 -0.005613564 3 6 0.003032377 0.009183025 -0.005641234 4 6 -0.036147232 0.008254923 -0.006735629 5 6 0.032969438 0.018232435 0.011956585 6 6 0.032971170 -0.018200526 0.011945091 7 1 -0.000709979 -0.000528289 -0.000147239 8 1 0.002450728 0.001182051 0.000666603 9 1 0.001485589 0.000022664 0.001205466 10 1 0.001478749 -0.000017797 0.001199717 11 1 -0.000718831 0.000531525 -0.000146899 12 1 0.002459980 -0.001171533 0.000672809 13 1 -0.001474329 -0.000874273 -0.001343207 14 1 -0.001613442 -0.000696853 0.000028186 15 1 -0.001616397 0.000690454 0.000027766 16 1 -0.001485764 0.000869280 -0.001341539 ------------------------------------------------------------------- Cartesian Forces: Max 0.036147232 RMS 0.011414874 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 = 0.26470 NET REACTION COORDINATE UP TO THIS POINT = 0.79409 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327972 1.395652 0.483159 2 6 0 1.270885 0.677889 -0.297326 3 6 0 1.272290 -0.675465 -0.297323 4 6 0 0.330744 -1.395262 0.482933 5 6 0 -1.491899 0.719682 -0.202685 6 6 0 -1.490438 -0.722278 -0.202998 7 1 0 0.307958 2.467331 0.382520 8 1 0 0.149037 1.063972 1.490714 9 1 0 1.832268 1.208879 -1.043747 10 1 0 1.834846 -1.205264 -1.043708 11 1 0 0.312840 -2.466951 0.381988 12 1 0 0.150943 -1.064204 1.490539 13 1 0 -2.109709 1.206683 0.532636 14 1 0 -1.494108 1.213104 -1.157112 15 1 0 -1.491500 -1.215282 -1.157640 16 1 0 -2.107343 -1.210864 0.532027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418952 0.000000 3 C 2.406328 1.353355 0.000000 4 C 2.790916 2.406372 1.418949 0.000000 5 C 2.058943 2.764720 3.097763 2.874906 0.000000 6 C 2.874554 3.097462 2.764735 2.059153 1.441961 7 H 1.076580 2.142783 3.356976 3.863965 2.576087 8 H 1.075731 2.145854 2.735766 2.663920 2.383024 9 H 2.151565 1.074358 2.102730 3.371479 3.463637 10 H 3.371462 2.102714 1.074359 2.151524 3.934459 11 H 3.863957 3.356983 2.142762 1.076581 3.708578 12 H 2.664028 2.735986 2.145924 1.075731 2.957733 13 H 2.445495 3.520919 3.958438 3.567688 1.076827 14 H 2.458412 2.944634 3.458163 3.580978 1.074431 15 H 3.580458 3.457601 2.944501 2.458546 2.157783 16 H 3.567503 3.958237 3.520852 2.445543 2.155361 6 7 8 9 10 6 C 0.000000 7 H 3.708189 0.000000 8 H 2.957571 1.795207 0.000000 9 H 3.934031 2.437511 3.045941 0.000000 10 H 3.463753 4.225337 3.796667 2.414144 0.000000 11 H 2.576413 4.934284 3.704527 4.225293 2.437409 12 H 2.383089 3.704605 2.128176 3.796888 3.045954 13 H 2.155353 2.730729 2.457684 4.245488 4.884861 14 H 2.157789 2.681603 3.119800 3.328309 4.116224 15 H 1.074428 4.378560 3.860070 4.115454 3.328312 16 H 1.076824 4.402857 3.344430 4.884542 4.245448 11 12 13 14 15 11 H 0.000000 12 H 1.795215 0.000000 13 H 4.403070 3.344406 0.000000 14 H 4.379120 3.860360 1.798403 0.000000 15 H 2.681935 3.119823 3.017471 2.428388 0.000000 16 H 2.730852 2.457664 2.417548 3.017428 1.798404 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): 4.4900949 3.7660193 2.4198171 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 228.4364409220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.619601100 A.U. after 11 cycles Convg = 0.3057D-08 -V/T = 2.0031 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 -0.045742227 -0.010553181 -0.009127154 2 6 0.003278383 -0.010153451 -0.007002326 3 6 0.003252484 0.010160184 -0.007026145 4 6 -0.045760420 0.010495818 -0.009123952 5 6 0.042037243 0.022454349 0.015487697 6 6 0.042046682 -0.022408461 0.015480660 7 1 -0.001023501 -0.000671140 -0.000279763 8 1 0.002857013 0.001432203 0.000786657 9 1 0.002015916 0.000117265 0.001658153 10 1 0.002011435 -0.000112451 0.001651987 11 1 -0.001031818 0.000671470 -0.000279959 12 1 0.002866065 -0.001423411 0.000785838 13 1 -0.001686859 -0.001059478 -0.001550701 14 1 -0.001711672 -0.000846476 0.000045490 15 1 -0.001714209 0.000840206 0.000046050 16 1 -0.001694515 0.001056555 -0.001552532 ------------------------------------------------------------------- Cartesian Forces: Max 0.045760420 RMS 0.014419279 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 = 0.26470 NET REACTION COORDINATE UP TO THIS POINT = 1.05879 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309994 1.391567 0.479304 2 6 0 1.272063 0.674006 -0.300042 3 6 0 1.273460 -0.671579 -0.300047 4 6 0 0.312758 -1.391201 0.479078 5 6 0 -1.475221 0.728244 -0.196531 6 6 0 -1.473756 -0.730821 -0.196847 7 1 0 0.302710 2.464327 0.380983 8 1 0 0.161403 1.069783 1.496214 9 1 0 1.842305 1.209943 -1.035991 10 1 0 1.844866 -1.206305 -1.035976 11 1 0 0.307556 -2.463945 0.380450 12 1 0 0.163340 -1.069974 1.496038 13 1 0 -2.118064 1.202614 0.526775 14 1 0 -1.501418 1.209780 -1.157848 15 1 0 -1.498819 -1.211986 -1.158374 16 1 0 -2.115730 -1.206811 0.526160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431032 0.000000 3 C 2.406705 1.345586 0.000000 4 C 2.782769 2.406735 1.431027 0.000000 5 C 2.020827 2.749769 3.086335 2.854008 0.000000 6 C 2.853678 3.086051 2.749791 2.021041 1.459066 7 H 1.077280 2.146786 3.352620 3.856788 2.551185 8 H 1.076908 2.148660 2.737802 2.667192 2.379196 9 H 2.162657 1.074256 2.098887 3.376522 3.455822 10 H 3.376514 2.098873 1.074257 2.162621 3.933208 11 H 3.856780 3.352623 2.146770 1.077281 3.701523 12 H 2.667291 2.737999 2.148722 1.076903 2.963657 13 H 2.435862 3.529308 3.962154 3.555144 1.077704 14 H 2.448371 2.952132 3.460532 3.568734 1.075496 15 H 3.568233 3.459984 2.951999 2.448506 2.165685 16 H 3.554983 3.961973 3.529263 2.435933 2.162631 6 7 8 9 10 6 C 0.000000 7 H 3.701174 0.000000 8 H 2.963507 1.791217 0.000000 9 H 3.932809 2.439600 3.042554 0.000000 10 H 3.455933 4.226056 3.798237 2.416249 0.000000 11 H 2.551483 4.928274 3.708574 4.226016 2.439517 12 H 2.379279 3.708646 2.139758 3.798437 3.042566 13 H 2.162622 2.733738 2.480610 4.257560 4.893863 14 H 2.165692 2.682679 3.135062 3.345942 4.129156 15 H 1.075492 4.373832 3.874229 4.128417 3.345930 16 H 1.077700 4.398543 3.362919 4.893573 4.257533 11 12 13 14 15 11 H 0.000000 12 H 1.791226 0.000000 13 H 4.398716 3.362876 0.000000 14 H 4.374358 3.874508 1.793950 0.000000 15 H 2.682979 3.135100 3.008901 2.421767 0.000000 16 H 2.733849 2.480635 2.409426 3.008849 1.793951 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): 4.5004364 3.8034569 2.4353820 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 228.7020391823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.628078761 A.U. after 11 cycles Convg = 0.2695D-08 -V/T = 2.0033 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 -0.052483461 -0.012297844 -0.011244319 2 6 0.002877379 -0.009845771 -0.007840278 3 6 0.002852179 0.009853082 -0.007861230 4 6 -0.052507254 0.012226315 -0.011245467 5 6 0.048712939 0.024837470 0.018239569 6 6 0.048731341 -0.024778498 0.018233900 7 1 -0.001399978 -0.000807816 -0.000472890 8 1 0.002926735 0.001567231 0.000687969 9 1 0.002437924 0.000239771 0.002092928 10 1 0.002434282 -0.000234113 0.002087668 11 1 -0.001407974 0.000807622 -0.000472986 12 1 0.002935421 -0.001558119 0.000690199 13 1 -0.001575349 -0.001199988 -0.001615298 14 1 -0.001473892 -0.000972356 0.000168469 15 1 -0.001476656 0.000965865 0.000168180 16 1 -0.001583635 0.001197150 -0.001616411 ------------------------------------------------------------------- Cartesian Forces: Max 0.052507254 RMS 0.016527360 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 = 0.26469 NET REACTION COORDINATE UP TO THIS POINT = 1.32348 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291944 1.387362 0.475176 2 6 0 1.272897 0.670780 -0.302680 3 6 0 1.274285 -0.668351 -0.302692 4 6 0 0.294700 -1.387020 0.474950 5 6 0 -1.458300 0.736504 -0.190182 6 6 0 -1.456828 -0.739060 -0.190499 7 1 0 0.296376 2.461027 0.378726 8 1 0 0.172323 1.075439 1.500209 9 1 0 1.852841 1.211435 -1.027376 10 1 0 1.855388 -1.207772 -1.027379 11 1 0 0.301190 -2.460648 0.378192 12 1 0 0.174294 -1.075598 1.500042 13 1 0 -2.124516 1.198382 0.521351 14 1 0 -1.506530 1.206240 -1.157689 15 1 0 -1.503943 -1.208470 -1.158216 16 1 0 -2.122214 -1.202591 0.520731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442504 0.000000 3 C 2.407494 1.339132 0.000000 4 C 2.774383 2.407513 1.442497 0.000000 5 C 1.982339 2.734303 3.074621 2.832800 0.000000 6 C 2.832489 3.074350 2.734330 1.982554 1.475564 7 H 1.077998 2.150091 3.348678 3.849250 2.525178 8 H 1.078099 2.150679 2.739630 2.670175 2.373020 9 H 2.173709 1.074163 2.096065 3.381827 3.448203 10 H 3.381826 2.096054 1.074164 2.173677 3.932128 11 H 3.849243 3.348678 2.150080 1.077999 3.693322 12 H 2.670274 2.739812 2.150739 1.078098 2.967478 13 H 2.424278 3.535506 3.964289 3.541053 1.078635 14 H 2.435890 2.956852 3.460931 3.554565 1.076591 15 H 3.554085 3.460399 2.956721 2.436026 2.173038 16 H 3.540916 3.964127 3.535483 2.424372 2.169393 6 7 8 9 10 6 C 0.000000 7 H 3.693006 0.000000 8 H 2.967327 1.786888 0.000000 9 H 3.931755 2.441554 3.038309 0.000000 10 H 3.448309 4.227024 3.799271 2.419208 0.000000 11 H 2.525451 4.921677 3.712067 4.226989 2.441487 12 H 2.373130 3.712138 2.151037 3.799458 3.038322 13 H 2.169382 2.734105 2.499749 4.268265 4.901813 14 H 2.173044 2.680584 3.146439 3.361902 4.140885 15 H 1.076588 4.366754 3.885013 4.140176 3.361878 16 H 1.078632 4.392248 3.378416 4.901552 4.268253 11 12 13 14 15 11 H 0.000000 12 H 1.786901 0.000000 13 H 4.392385 3.378365 0.000000 14 H 4.367247 3.885291 1.789173 0.000000 15 H 2.680859 3.146501 2.999831 2.414711 0.000000 16 H 2.734211 2.499825 2.400974 2.999771 1.789177 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): 4.5118372 3.8433874 2.4514550 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 229.0246643170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.637446878 A.U. after 10 cycles Convg = 0.7502D-08 -V/T = 2.0035 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 -0.056465954 -0.013525178 -0.013055753 2 6 0.001968904 -0.008692350 -0.008171904 3 6 0.001945981 0.008699044 -0.008190693 4 6 -0.056495258 0.013446345 -0.013055786 5 6 0.053088452 0.025474220 0.020205899 6 6 0.053111391 -0.025407525 0.020202409 7 1 -0.001814684 -0.000923230 -0.000703621 8 1 0.002698746 0.001589495 0.000446831 9 1 0.002726401 0.000370932 0.002489825 10 1 0.002723846 -0.000364961 0.002485080 11 1 -0.001822249 0.000922140 -0.000703830 12 1 0.002706801 -0.001581863 0.000446639 13 1 -0.001205203 -0.001270652 -0.001541331 14 1 -0.000976101 -0.001045496 0.000344333 15 1 -0.000978569 0.001040083 0.000344681 16 1 -0.001212504 0.001268997 -0.001542779 ------------------------------------------------------------------- Cartesian Forces: Max 0.056495258 RMS 0.017794947 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 = 0.26469 NET REACTION COORDINATE UP TO THIS POINT = 1.58817 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273882 1.383038 0.470742 2 6 0 1.273336 0.668170 -0.305221 3 6 0 1.274717 -0.665739 -0.305239 4 6 0 0.276629 -1.382722 0.470515 5 6 0 -1.441138 0.744355 -0.183635 6 6 0 -1.439658 -0.746889 -0.183953 7 1 0 0.288766 2.457441 0.375668 8 1 0 0.181487 1.080821 1.502697 9 1 0 1.863753 1.213366 -1.017838 10 1 0 1.866292 -1.209678 -1.017857 11 1 0 0.293552 -2.457068 0.375133 12 1 0 0.183484 -1.080953 1.502531 13 1 0 -2.128806 1.194119 0.516548 14 1 0 -1.509193 1.202584 -1.156641 15 1 0 -1.506614 -1.204832 -1.157166 16 1 0 -2.126530 -1.198335 0.515924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453294 0.000000 3 C 2.408590 1.333909 0.000000 4 C 2.765762 2.408599 1.453286 0.000000 5 C 1.943558 2.718263 3.062519 2.811244 0.000000 6 C 2.810950 3.062260 2.718295 1.943773 1.491246 7 H 1.078704 2.152784 3.345144 3.841353 2.498009 8 H 1.079260 2.151972 2.741214 2.672732 2.364283 9 H 2.184571 1.074083 2.094230 3.387305 3.440664 10 H 3.387311 2.094220 1.074084 2.184543 3.931064 11 H 3.841346 3.345141 2.152777 1.078704 3.683813 12 H 2.672828 2.741382 2.152028 1.079257 2.968889 13 H 2.410539 3.539279 3.964640 3.525385 1.079551 14 H 2.420805 2.958544 3.459143 3.538447 1.077657 15 H 3.537983 3.458623 2.958412 2.420939 2.179766 16 H 3.525267 3.964494 3.539272 2.410650 2.175590 6 7 8 9 10 6 C 0.000000 7 H 3.683526 0.000000 8 H 2.968742 1.782354 0.000000 9 H 3.930712 2.443392 3.033264 0.000000 10 H 3.440767 4.228269 3.799757 2.423045 0.000000 11 H 2.498260 4.914511 3.714918 4.228237 2.443340 12 H 2.364407 3.714988 2.161775 3.799930 3.033277 13 H 2.175578 2.731389 2.514513 4.277294 4.908507 14 H 2.179772 2.674938 3.153617 3.375818 4.151165 15 H 1.077654 4.357203 3.892142 4.150478 3.375785 16 H 1.079548 4.383837 3.390459 4.908268 4.277294 11 12 13 14 15 11 H 0.000000 12 H 1.782367 0.000000 13 H 4.383945 3.390398 0.000000 14 H 4.357668 3.892415 1.784251 0.000000 15 H 2.675188 3.153690 2.990553 2.407418 0.000000 16 H 2.731488 2.514624 2.392455 2.990484 1.784256 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): 4.5245565 3.8861676 2.4681839 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 229.4127769096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.647287069 A.U. after 10 cycles Convg = 0.2500D-08 -V/T = 2.0036 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 -0.058076615 -0.014247714 -0.014524731 2 6 0.000731871 -0.007151189 -0.008109671 3 6 0.000711982 0.007156268 -0.008126521 4 6 -0.058110651 0.014165152 -0.014527336 5 6 0.055461027 0.024705836 0.021431448 6 6 0.055487101 -0.024634331 0.021430008 7 1 -0.002229061 -0.001007731 -0.000944926 8 1 0.002260278 0.001522334 0.000143521 9 1 0.002882769 0.000493391 0.002836167 10 1 0.002880904 -0.000487181 0.002832071 11 1 -0.002236110 0.001005828 -0.000945080 12 1 0.002267561 -0.001515510 0.000144457 13 1 -0.000681893 -0.001263858 -0.001352834 14 1 -0.000328901 -0.001065221 0.000533508 15 1 -0.000331353 0.001060920 0.000533747 16 1 -0.000688910 0.001263006 -0.001353829 ------------------------------------------------------------------- Cartesian Forces: Max 0.058110651 RMS 0.018356319 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 = 0.26468 NET REACTION COORDINATE UP TO THIS POINT = 1.85285 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255885 1.378617 0.465989 2 6 0 1.273347 0.666107 -0.307652 3 6 0 1.274722 -0.663675 -0.307675 4 6 0 0.258620 -1.378326 0.465762 5 6 0 -1.423759 0.751711 -0.176906 6 6 0 -1.422271 -0.754222 -0.177224 7 1 0 0.279787 2.453602 0.371766 8 1 0 0.188699 1.085851 1.503744 9 1 0 1.874918 1.215721 -1.007330 10 1 0 1.877450 -1.212008 -1.007362 11 1 0 0.284546 -2.453237 0.371231 12 1 0 0.190722 -1.085961 1.503582 13 1 0 -2.130816 1.189952 0.512512 14 1 0 -1.509285 1.198893 -1.154749 15 1 0 -1.506715 -1.201155 -1.155273 16 1 0 -2.128565 -1.194172 0.511885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463360 0.000000 3 C 2.409885 1.329783 0.000000 4 C 2.756945 2.409886 1.463350 0.000000 5 C 1.904607 2.701629 3.049953 2.789351 0.000000 6 C 2.789074 3.049706 2.701664 1.904818 1.505934 7 H 1.079371 2.154973 3.341998 3.833139 2.469725 8 H 1.080352 2.152627 2.742540 2.674784 2.352925 9 H 2.195102 1.074017 2.093295 3.392860 3.433101 10 H 3.392872 2.093287 1.074017 2.195078 3.929864 11 H 3.833133 3.341993 2.154969 1.079371 3.672935 12 H 2.674881 2.742697 2.152680 1.080351 2.967764 13 H 2.394598 3.540538 3.963121 3.508225 1.080408 14 H 2.403106 2.957106 3.455053 3.520455 1.078640 15 H 3.520010 3.454543 2.956974 2.403237 2.185810 16 H 3.508126 3.962989 3.540546 2.394722 2.181202 6 7 8 9 10 6 C 0.000000 7 H 3.672673 0.000000 8 H 2.967617 1.777755 0.000000 9 H 3.929531 2.445138 3.027490 0.000000 10 H 3.433199 4.229802 3.799696 2.427731 0.000000 11 H 2.469955 4.906841 3.717112 4.229772 2.445099 12 H 2.353063 3.717182 2.171813 3.799859 3.027503 13 H 2.181189 2.725367 2.524585 4.284447 4.913820 14 H 2.185815 2.665581 3.156504 3.387454 4.159825 15 H 1.078637 4.345191 3.895535 4.159161 3.387413 16 H 1.080406 4.373333 3.398823 4.913601 4.284459 11 12 13 14 15 11 H 0.000000 12 H 1.777770 0.000000 13 H 4.373415 3.398755 0.000000 14 H 4.345630 3.895806 1.779366 0.000000 15 H 2.665809 3.156591 2.981342 2.400049 0.000000 16 H 2.725460 2.524730 2.384125 2.981264 1.779371 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): 4.5387586 3.9320035 2.4856569 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 229.8717224517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657267735 A.U. after 10 cycles Convg = 0.4512D-08 -V/T = 2.0037 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 -0.057751845 -0.014497003 -0.015618936 2 6 -0.000663360 -0.005568061 -0.007766542 3 6 -0.000680522 0.005571158 -0.007781733 4 6 -0.057789728 0.014414643 -0.015621824 5 6 0.056153885 0.022911901 0.021990936 6 6 0.056180794 -0.022838876 0.021991725 7 1 -0.002603635 -0.001051978 -0.001172111 8 1 0.001706413 0.001396723 -0.000155348 9 1 0.002920196 0.000593696 0.003122752 10 1 0.002919007 -0.000587587 0.003119105 11 1 -0.002610111 0.001049322 -0.001172252 12 1 0.001712597 -0.001391413 -0.000155673 13 1 -0.000100212 -0.001190164 -0.001089299 14 1 0.000357378 -0.001040301 0.000699327 15 1 0.000355287 0.001037462 0.000700045 16 1 -0.000106143 0.001190478 -0.001090171 ------------------------------------------------------------------- Cartesian Forces: Max 0.057789728 RMS 0.018349731 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 = 0.26468 NET REACTION COORDINATE UP TO THIS POINT = 2.11753 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238027 1.374129 0.460919 2 6 0 1.272904 0.664510 -0.309965 3 6 0 1.274274 -0.662077 -0.309992 4 6 0 0.240750 -1.373863 0.460690 5 6 0 -1.406195 0.758497 -0.170016 6 6 0 -1.404699 -0.760986 -0.170334 7 1 0 0.269423 2.449567 0.367015 8 1 0 0.193880 1.090500 1.503483 9 1 0 1.886209 1.218462 -0.995816 10 1 0 1.888737 -1.214724 -0.995859 11 1 0 0.274158 -2.449214 0.366478 12 1 0 0.195923 -1.090591 1.503319 13 1 0 -2.130527 1.185992 0.509341 14 1 0 -1.506843 1.195216 -1.152109 15 1 0 -1.504280 -1.197486 -1.152629 16 1 0 -2.128296 -1.190210 0.508712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472682 0.000000 3 C 2.411275 1.326588 0.000000 4 C 2.747993 2.411268 1.472671 0.000000 5 C 1.865622 2.684398 3.036863 2.767161 0.000000 6 C 2.766901 3.036625 2.684434 1.865828 1.519484 7 H 1.079986 2.156781 3.339220 3.824684 2.440454 8 H 1.081358 2.152755 2.743623 2.676322 2.339031 9 H 2.205179 1.073963 2.093142 3.398396 3.425411 10 H 3.398412 2.093137 1.073964 2.205158 3.928384 11 H 3.824679 3.339213 2.156780 1.079986 3.660713 12 H 2.676418 2.743769 2.152804 1.081355 2.964112 13 H 2.376507 3.539286 3.959714 3.489725 1.081173 14 H 2.382948 2.952601 3.448668 3.500767 1.079518 15 H 3.500339 3.448168 2.952467 2.383073 2.191123 16 H 3.489642 3.959594 3.539305 2.376639 2.186221 6 7 8 9 10 6 C 0.000000 7 H 3.660475 0.000000 8 H 2.963970 1.773225 0.000000 9 H 3.928067 2.446819 3.021067 0.000000 10 H 3.425507 4.231623 3.799120 2.433187 0.000000 11 H 2.440665 4.898782 3.718709 4.231595 2.446792 12 H 2.339177 3.718778 2.181092 3.799272 3.021080 13 H 2.186209 2.715996 2.529882 4.289606 4.917678 14 H 2.191128 2.652594 3.155249 3.396730 4.166797 15 H 1.079515 4.330858 3.895326 4.166151 3.396681 16 H 1.081171 4.360861 3.403485 4.917475 4.289626 11 12 13 14 15 11 H 0.000000 12 H 1.773241 0.000000 13 H 4.360922 3.403409 0.000000 14 H 4.331275 3.895591 1.774678 0.000000 15 H 2.652801 3.155341 2.972423 2.392704 0.000000 16 H 2.716083 2.530052 2.376204 2.972337 1.774684 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): 4.5545282 3.9809934 2.5039217 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 230.4043323068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.667129645 A.U. after 10 cycles Convg = 0.5854D-08 -V/T = 2.0037 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 -0.055861814 -0.014302741 -0.016301199 2 6 -0.002077741 -0.004136993 -0.007232602 3 6 -0.002092655 0.004137900 -0.007246248 4 6 -0.055902921 0.014223260 -0.016306250 5 6 0.055431463 0.020427895 0.021940724 6 6 0.055458537 -0.020355458 0.021943728 7 1 -0.002904574 -0.001057979 -0.001366969 8 1 0.001123439 0.001243790 -0.000411260 9 1 0.002855676 0.000661681 0.003343257 10 1 0.002854890 -0.000655799 0.003340073 11 1 -0.002910457 0.001054780 -0.001367054 12 1 0.001128561 -0.001239572 -0.000411015 13 1 0.000458387 -0.001067547 -0.000790099 14 1 0.000994014 -0.000988513 0.000827385 15 1 0.000992047 0.000986764 0.000828014 16 1 0.000453148 0.001068532 -0.000790486 ------------------------------------------------------------------- Cartesian Forces: Max 0.055902921 RMS 0.017884098 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 = 0.26468 NET REACTION COORDINATE UP TO THIS POINT = 2.38221 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220382 1.369611 0.455542 2 6 0 1.271989 0.663294 -0.312155 3 6 0 1.273355 -0.660862 -0.312186 4 6 0 0.223092 -1.369370 0.455312 5 6 0 -1.388479 0.764659 -0.162996 6 6 0 -1.386975 -0.767124 -0.163312 7 1 0 0.257722 2.445394 0.361420 8 1 0 0.197067 1.094789 1.502078 9 1 0 1.897518 1.221531 -0.983265 10 1 0 1.900043 -1.217769 -0.983318 11 1 0 0.262434 -2.445055 0.360883 12 1 0 0.199128 -1.094867 1.501915 13 1 0 -2.128038 1.182311 0.507074 14 1 0 -1.502014 1.191565 -1.148824 15 1 0 -1.499459 -1.193840 -1.149341 16 1 0 -2.125826 -1.186525 0.506443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481256 0.000000 3 C 2.412670 1.324156 0.000000 4 C 2.738983 2.412657 1.481246 0.000000 5 C 1.826744 2.666574 3.023198 2.744731 0.000000 6 C 2.744488 3.022969 2.666610 1.826940 1.531784 7 H 1.080538 2.158315 3.336777 3.816077 2.410365 8 H 1.082270 2.152461 2.744496 2.677402 2.322803 9 H 2.214696 1.073920 2.093640 3.403818 3.417507 10 H 3.403839 2.093636 1.073920 2.214679 3.926491 11 H 3.816072 3.336768 2.158316 1.080538 3.647222 12 H 2.677499 2.744633 2.152507 1.082269 2.958084 13 H 2.356441 3.535633 3.954484 3.470097 1.081838 14 H 2.360581 2.945196 3.440075 3.479602 1.080276 15 H 3.479193 3.439586 2.945061 2.360699 2.195657 16 H 3.470031 3.954375 3.535662 2.356579 2.190650 6 7 8 9 10 6 C 0.000000 7 H 3.647005 0.000000 8 H 2.957944 1.768873 0.000000 9 H 3.926190 2.448459 3.014055 0.000000 10 H 3.417598 4.233711 3.798059 2.439302 0.000000 11 H 2.410557 4.890452 3.719825 4.233685 2.448443 12 H 2.322954 3.719894 2.189657 3.798203 3.014068 13 H 2.190638 2.703413 2.530574 4.292756 4.920071 14 H 2.195662 2.636209 3.150162 3.403693 4.172084 15 H 1.080273 4.314407 3.891792 4.171456 3.403638 16 H 1.081836 4.346627 3.404632 4.919884 4.292784 11 12 13 14 15 11 H 0.000000 12 H 1.768889 0.000000 13 H 4.346668 3.404548 0.000000 14 H 4.314800 3.892052 1.770307 0.000000 15 H 2.636396 3.150262 2.963936 2.385406 0.000000 16 H 2.703493 2.530766 2.368837 2.963842 1.770313 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): 4.5718859 4.0331557 2.5229923 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 231.0113781939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676662305 A.U. after 10 cycles Convg = 0.5278D-08 -V/T = 2.0037 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 -0.052686615 -0.013700482 -0.016537559 2 6 -0.003408184 -0.002943341 -0.006571524 3 6 -0.003421625 0.002942223 -0.006583835 4 6 -0.052729515 0.013625855 -0.016543214 5 6 0.053474245 0.017517084 0.021331417 6 6 0.053500061 -0.017447812 0.021336412 7 1 -0.003104516 -0.001024883 -0.001516916 8 1 0.000578848 0.001090831 -0.000603194 9 1 0.002707117 0.000692328 0.003491818 10 1 0.002706634 -0.000686887 0.003488983 11 1 -0.003109824 0.001021339 -0.001517000 12 1 0.000582725 -0.001087835 -0.000603897 13 1 0.000940653 -0.000918779 -0.000493263 14 1 0.001517282 -0.000927501 0.000907038 15 1 0.001515731 0.000927004 0.000908209 16 1 0.000936983 0.000920854 -0.000493474 ------------------------------------------------------------------- Cartesian Forces: Max 0.053500061 RMS 0.017034861 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 = 0.26468 NET REACTION COORDINATE UP TO THIS POINT = 2.64690 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203017 1.365107 0.449879 2 6 0 1.270585 0.662382 -0.314220 3 6 0 1.271945 -0.659950 -0.314256 4 6 0 0.205712 -1.364891 0.449646 5 6 0 -1.370638 0.770150 -0.155873 6 6 0 -1.369124 -0.772593 -0.156187 7 1 0 0.244779 2.441150 0.354994 8 1 0 0.198394 1.098803 1.499716 9 1 0 1.908764 1.224866 -0.969632 10 1 0 1.911288 -1.221081 -0.969695 11 1 0 0.249470 -2.440828 0.354456 12 1 0 0.200467 -1.098870 1.499550 13 1 0 -2.123504 1.178942 0.505697 14 1 0 -1.495036 1.187895 -1.145012 15 1 0 -1.492486 -1.190171 -1.145524 16 1 0 -2.121305 -1.183146 0.505067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489084 0.000000 3 C 2.413994 1.322333 0.000000 4 C 2.729999 2.413976 1.489074 0.000000 5 C 1.788099 2.648159 3.008906 2.722119 0.000000 6 C 2.721894 3.008686 2.648193 1.788284 1.542744 7 H 1.081026 2.159663 3.334635 3.807418 2.379663 8 H 1.083096 2.151842 2.745217 2.678150 2.304527 9 H 2.223568 1.073884 2.094657 3.409043 3.409318 10 H 3.409068 2.094655 1.073884 2.223555 3.924072 11 H 3.807414 3.334623 2.159666 1.081026 3.632570 12 H 2.678245 2.745345 2.151885 1.083094 2.949920 13 H 2.334624 3.529722 3.947521 3.449561 1.082401 14 H 2.336336 2.935139 3.429413 3.457195 1.080917 15 H 3.456803 3.428932 2.934999 2.336444 2.199345 16 H 3.449509 3.947419 3.529755 2.334761 2.194473 6 7 8 9 10 6 C 0.000000 7 H 3.632373 0.000000 8 H 2.949788 1.764777 0.000000 9 H 3.923785 2.450068 3.006483 0.000000 10 H 3.409405 4.236035 3.796558 2.445948 0.000000 11 H 2.379834 4.881980 3.720647 4.236010 2.450061 12 H 2.304678 3.720714 2.197674 3.796694 3.006495 13 H 2.194463 2.687869 2.526995 4.293936 4.921020 14 H 2.199350 2.616796 3.141692 3.408516 4.175757 15 H 1.080915 4.296061 3.885327 4.175146 3.408453 16 H 1.082398 4.330866 3.402590 4.920845 4.293968 11 12 13 14 15 11 H 0.000000 12 H 1.764792 0.000000 13 H 4.330890 3.402501 0.000000 14 H 4.296433 3.885580 1.766321 0.000000 15 H 2.616962 3.141789 2.955911 2.378068 0.000000 16 H 2.687939 2.527197 2.362090 2.955810 1.766327 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): 4.5908098 4.0884794 2.5428693 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 231.6924663932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685681716 A.U. after 9 cycles Convg = 0.9233D-08 -V/T = 2.0036 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 -0.048413952 -0.012708666 -0.016293389 2 6 -0.004575001 -0.001997630 -0.005823929 3 6 -0.004587404 0.001994621 -0.005835041 4 6 -0.048458285 0.012641467 -0.016301052 5 6 0.050386852 0.014371493 0.020192663 6 6 0.050411817 -0.014306530 0.020199434 7 1 -0.003186306 -0.000957801 -0.001616182 8 1 0.000120274 0.000956167 -0.000728642 9 1 0.002489474 0.000682287 0.003563858 10 1 0.002489021 -0.000677357 0.003561397 11 1 -0.003190991 0.000953952 -0.001616217 12 1 0.000123185 -0.000953928 -0.000728755 13 1 0.001311116 -0.000766000 -0.000226741 14 1 0.001887116 -0.000871180 0.000938923 15 1 0.001885558 0.000871294 0.000939929 16 1 0.001307526 0.000767813 -0.000226255 ------------------------------------------------------------------- Cartesian Forces: Max 0.050411817 RMS 0.015846803 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 = 0.26469 NET REACTION COORDINATE UP TO THIS POINT = 2.91158 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185993 1.360668 0.443948 2 6 0 1.268665 0.661706 -0.316159 3 6 0 1.270021 -0.659276 -0.316199 4 6 0 0.188672 -1.360475 0.443712 5 6 0 -1.352689 0.774928 -0.148675 6 6 0 -1.351167 -0.777347 -0.148987 7 1 0 0.230690 2.436893 0.347712 8 1 0 0.198063 1.102673 1.496565 9 1 0 1.919909 1.228399 -0.954838 10 1 0 1.922431 -1.224591 -0.954909 11 1 0 0.235361 -2.436589 0.347175 12 1 0 0.200149 -1.102732 1.496397 13 1 0 -2.117113 1.175857 0.505161 14 1 0 -1.486189 1.184118 -1.140777 15 1 0 -1.483646 -1.186392 -1.141284 16 1 0 -2.114928 -1.180052 0.504531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496158 0.000000 3 C 2.415184 1.320983 0.000000 4 C 2.721143 2.415161 1.496148 0.000000 5 C 1.749810 2.629138 2.993929 2.699381 0.000000 6 C 2.699174 2.993716 2.629168 1.749980 1.552276 7 H 1.081444 2.160881 3.332754 3.798814 2.348536 8 H 1.083840 2.150955 2.745846 2.678746 2.284527 9 H 2.231717 1.073858 2.096075 3.413999 3.400798 10 H 3.414027 2.096074 1.073858 2.231709 3.921032 11 H 3.798810 3.332741 2.160885 1.081444 3.616850 12 H 2.678841 2.745966 2.150996 1.083840 2.939928 13 H 2.311320 3.521705 3.938911 3.428322 1.082862 14 H 2.310567 2.922692 3.416830 3.433761 1.081446 15 H 3.433390 3.416360 2.922550 2.310663 2.202089 16 H 3.428289 3.938820 3.521744 2.311455 2.197642 6 7 8 9 10 6 C 0.000000 7 H 3.616673 0.000000 8 H 2.939801 1.760986 0.000000 9 H 3.920759 2.451644 2.998322 0.000000 10 H 3.400879 4.238546 3.794644 2.452991 0.000000 11 H 2.348686 4.873484 3.721406 4.238523 2.451646 12 H 2.284676 3.721473 2.205406 3.794773 2.998334 13 H 2.197633 2.669678 2.519579 4.293239 4.920555 14 H 2.202095 2.594749 3.130322 3.411457 4.177932 15 H 1.081444 4.276009 3.876366 4.177339 3.411386 16 H 1.082861 4.313793 3.397778 4.920397 4.293275 11 12 13 14 15 11 H 0.000000 12 H 1.761001 0.000000 13 H 4.313798 3.397678 0.000000 14 H 4.276359 3.876610 1.762737 0.000000 15 H 2.594896 3.130420 2.948267 2.370511 0.000000 16 H 2.669738 2.519793 2.355910 2.948160 1.762743 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): 4.6112564 4.1469694 2.5635507 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 232.4469215484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.694013294 A.U. after 9 cycles Convg = 0.9199D-08 -V/T = 2.0035 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 -0.043143597 -0.011333128 -0.015537619 2 6 -0.005508709 -0.001273674 -0.005018051 3 6 -0.005520953 0.001269288 -0.005028076 4 6 -0.043187672 0.011274681 -0.015545445 5 6 0.046190092 0.011117538 0.018539990 6 6 0.046211602 -0.011059902 0.018548304 7 1 -0.003137323 -0.000855629 -0.001661116 8 1 -0.000223894 0.000852147 -0.000785602 9 1 0.002212858 0.000628575 0.003555065 10 1 0.002212402 -0.000624376 0.003552831 11 1 -0.003141446 0.000852014 -0.001661138 12 1 -0.000222133 -0.000850773 -0.000786744 13 1 0.001546354 -0.000623039 -0.000007985 14 1 0.002084374 -0.000825741 0.000920903 15 1 0.002083224 0.000826492 0.000922432 16 1 0.001544822 0.000625529 -0.000007747 ------------------------------------------------------------------- Cartesian Forces: Max 0.046211602 RMS 0.014336034 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 = 0.26469 NET REACTION COORDINATE UP TO THIS POINT = 3.17627 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169376 1.356363 0.437768 2 6 0 1.266186 0.661213 -0.317969 3 6 0 1.267537 -0.658785 -0.318012 4 6 0 0.172037 -1.356192 0.437528 5 6 0 -1.334645 0.778933 -0.141427 6 6 0 -1.333114 -0.781331 -0.141736 7 1 0 0.215542 2.432691 0.339494 8 1 0 0.196323 1.106610 1.492787 9 1 0 1.930962 1.232062 -0.938736 10 1 0 1.933482 -1.228231 -0.938814 11 1 0 0.220192 -2.432406 0.338956 12 1 0 0.198414 -1.106664 1.492613 13 1 0 -2.109062 1.172989 0.505387 14 1 0 -1.475749 1.180083 -1.136214 15 1 0 -1.473210 -1.182354 -1.136714 16 1 0 -2.106882 -1.177172 0.504760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502452 0.000000 3 C 2.416192 1.319998 0.000000 4 C 2.712557 2.416166 1.502444 0.000000 5 C 1.712008 2.609472 2.978181 2.676572 0.000000 6 C 2.676385 2.977977 2.609497 1.712160 1.560264 7 H 1.081790 2.162000 3.331101 3.790401 2.317171 8 H 1.084513 2.149842 2.746473 2.679470 2.263160 9 H 2.239062 1.073847 2.097792 3.418622 3.391933 10 H 3.418651 2.097792 1.073847 2.239058 3.917293 11 H 3.790398 3.331085 2.162005 1.081790 3.600136 12 H 2.679561 2.746585 2.149880 1.084511 2.928452 13 H 2.286805 3.511713 3.928715 3.406578 1.083222 14 H 2.283622 2.908085 3.402426 3.409480 1.081865 15 H 3.409130 3.401966 2.907936 2.283702 2.203733 16 H 3.406559 3.928630 3.511749 2.286929 2.200058 6 7 8 9 10 6 C 0.000000 7 H 3.599980 0.000000 8 H 2.928338 1.757539 0.000000 9 H 3.917033 2.453171 2.989484 0.000000 10 H 3.392006 4.241196 3.792346 2.460294 0.000000 11 H 2.317299 4.865099 3.722436 4.241173 2.453180 12 H 2.263298 3.722500 2.213275 3.792468 2.989495 13 H 2.200052 2.649179 2.508817 4.290777 4.918713 14 H 2.203741 2.570448 3.116547 3.412825 4.178732 15 H 1.081863 4.254365 3.865355 4.178156 3.412744 16 H 1.083220 4.295588 3.390666 4.918564 4.290811 11 12 13 14 15 11 H 0.000000 12 H 1.757553 0.000000 13 H 4.295578 3.390557 0.000000 14 H 4.254693 3.865587 1.759543 0.000000 15 H 2.570572 3.116635 2.940823 2.362438 0.000000 16 H 2.649222 2.509027 2.350162 2.940711 1.759547 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): 4.6331522 4.2086926 2.5850407 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 233.2742584930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.701480087 A.U. after 9 cycles Convg = 0.7798D-08 -V/T = 2.0033 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 -0.036921190 -0.009566628 -0.014239644 2 6 -0.006143630 -0.000728674 -0.004168715 3 6 -0.006155757 0.000723324 -0.004177683 4 6 -0.036963717 0.009518426 -0.014249334 5 6 0.040854191 0.007848123 0.016377998 6 6 0.040874229 -0.007798496 0.016386926 7 1 -0.002947931 -0.000717555 -0.001649687 8 1 -0.000437095 0.000785881 -0.000778579 9 1 0.001882488 0.000527375 0.003459076 10 1 0.001881748 -0.000523918 0.003457101 11 1 -0.002951413 0.000714150 -0.001649657 12 1 -0.000435760 -0.000784728 -0.000778544 13 1 0.001631748 -0.000500699 0.000152419 14 1 0.002101885 -0.000789994 0.000851844 15 1 0.002100495 0.000790754 0.000852922 16 1 0.001629708 0.000502658 0.000153557 ------------------------------------------------------------------- Cartesian Forces: Max 0.040874229 RMS 0.012502953 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 = 0.26469 NET REACTION COORDINATE UP TO THIS POINT = 3.44096 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153259 1.352306 0.431346 2 6 0 1.263068 0.660861 -0.319639 3 6 0 1.264413 -0.658436 -0.319687 4 6 0 0.155900 -1.352155 0.431102 5 6 0 -1.316515 0.782072 -0.134149 6 6 0 -1.314975 -0.784449 -0.134453 7 1 0 0.199387 2.428636 0.330139 8 1 0 0.193458 1.110948 1.488522 9 1 0 1.941996 1.235775 -0.921070 10 1 0 1.944513 -1.231923 -0.921155 11 1 0 0.204018 -2.428370 0.329601 12 1 0 0.195558 -1.110998 1.488345 13 1 0 -2.099532 1.170205 0.506289 14 1 0 -1.463960 1.175576 -1.131408 15 1 0 -1.461430 -1.177842 -1.131900 16 1 0 -2.097363 -1.174375 0.505666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507896 0.000000 3 C 2.416980 1.319297 0.000000 4 C 2.704462 2.416953 1.507889 0.000000 5 C 1.674869 2.589082 2.961533 2.653760 0.000000 6 C 2.653594 2.961338 2.589099 1.674997 1.566522 7 H 1.082061 2.163020 3.329649 3.782388 2.285759 8 H 1.085122 2.148509 2.747232 2.680751 2.240812 9 H 2.245481 1.073866 2.099718 3.422847 3.382748 10 H 3.422876 2.099718 1.073866 2.245482 3.912781 11 H 3.782385 3.329632 2.163026 1.082062 3.582461 12 H 2.680840 2.747338 2.148545 1.085123 2.915916 13 H 2.261382 3.499810 3.916924 3.384513 1.083478 14 H 2.255843 2.891467 3.386223 3.384495 1.082178 15 H 3.384170 3.385777 2.891314 2.255908 2.204036 16 H 3.384515 3.916850 3.499849 2.261496 2.201539 6 7 8 9 10 6 C 0.000000 7 H 3.582325 0.000000 8 H 2.915810 1.754475 0.000000 9 H 3.912535 2.454613 2.979781 0.000000 10 H 3.382809 4.243924 3.789694 2.467699 0.000000 11 H 2.285862 4.857008 3.724243 4.243902 2.454628 12 H 2.240941 3.724307 2.221947 3.789811 2.979792 13 H 2.201534 2.626730 2.495215 4.286678 4.915497 14 H 2.204045 2.544209 3.100845 3.412975 4.178270 15 H 1.082178 4.231141 3.852769 4.177716 3.412885 16 H 1.083479 4.276395 3.381800 4.915366 4.286711 11 12 13 14 15 11 H 0.000000 12 H 1.754488 0.000000 13 H 4.276366 3.381680 0.000000 14 H 4.231445 3.852989 1.756711 0.000000 15 H 2.544313 3.100930 2.933286 2.353419 0.000000 16 H 2.626758 2.495428 2.344580 2.933169 1.756715 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): 4.6563689 4.2738281 2.6073515 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 234.1743878036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.707896228 A.U. after 9 cycles Convg = 0.6572D-08 -V/T = 2.0030 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 -0.029768579 -0.007394345 -0.012376313 2 6 -0.006392361 -0.000321596 -0.003283833 3 6 -0.006404902 0.000316046 -0.003291970 4 6 -0.029806860 0.007357722 -0.012384141 5 6 0.034313606 0.004640221 0.013705778 6 6 0.034327110 -0.004601436 0.013715057 7 1 -0.002610047 -0.000543023 -0.001580025 8 1 -0.000510688 0.000759313 -0.000709516 9 1 0.001495265 0.000371743 0.003266635 10 1 0.001494329 -0.000369315 0.003264735 11 1 -0.002612833 0.000540261 -0.001580000 12 1 -0.000510672 -0.000758608 -0.000711664 13 1 0.001553938 -0.000400316 0.000250442 14 1 0.001939545 -0.000754522 0.000730953 15 1 0.001938651 0.000755448 0.000732896 16 1 0.001554499 0.000402407 0.000250966 ------------------------------------------------------------------- Cartesian Forces: Max 0.034327110 RMS 0.010339139 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 = 0.26468 NET REACTION COORDINATE UP TO THIS POINT = 3.70564 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137804 1.348702 0.424672 2 6 0 1.259165 0.660620 -0.321140 3 6 0 1.260502 -0.658199 -0.321193 4 6 0 0.140424 -1.348570 0.424423 5 6 0 -1.298324 0.784171 -0.126856 6 6 0 -1.296778 -0.786527 -0.127154 7 1 0 0.182200 2.424874 0.319186 8 1 0 0.189833 1.116279 1.483919 9 1 0 1.953184 1.239425 -0.901382 10 1 0 1.955695 -1.235552 -0.901475 11 1 0 0.186812 -2.424629 0.318649 12 1 0 0.191928 -1.116321 1.483729 13 1 0 -2.088700 1.167297 0.507772 14 1 0 -1.451017 1.170272 -1.126432 15 1 0 -1.448492 -1.172534 -1.126913 16 1 0 -2.086526 -1.171455 0.507157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512331 0.000000 3 C 2.417524 1.318820 0.000000 4 C 2.697273 2.417497 1.512326 0.000000 5 C 1.638701 2.567833 2.943772 2.631062 0.000000 6 C 2.630920 2.943588 2.567839 1.638803 1.570699 7 H 1.082240 2.163900 3.328387 3.775142 2.254509 8 H 1.085695 2.146936 2.748369 2.683365 2.217995 9 H 2.250770 1.073945 2.101763 3.426598 3.373345 10 H 3.426626 2.101764 1.073945 2.250775 3.907424 11 H 3.775139 3.328368 2.163905 1.082241 3.563777 12 H 2.683444 2.748467 2.146968 1.085690 2.902878 13 H 2.235426 3.485974 3.903431 3.362369 1.083619 14 H 2.227579 2.872860 3.368093 3.358928 1.082378 15 H 3.358628 3.367660 2.872695 2.227619 2.202580 16 H 3.362385 3.903360 3.485999 2.235513 2.201750 6 7 8 9 10 6 C 0.000000 7 H 3.563663 0.000000 8 H 2.902799 1.751880 0.000000 9 H 3.907194 2.455903 2.968877 0.000000 10 H 3.373392 4.246648 3.786751 2.474979 0.000000 11 H 2.254586 4.849506 3.727720 4.246627 2.455922 12 H 2.218096 3.727776 2.232600 3.786862 2.968887 13 H 2.201750 2.602701 2.479351 4.281091 4.910885 14 H 2.202591 2.516195 3.083705 3.412332 4.176635 15 H 1.082375 4.206151 3.839169 4.176100 3.412226 16 H 1.083615 4.256293 3.371883 4.910761 4.281110 11 12 13 14 15 11 H 0.000000 12 H 1.751888 0.000000 13 H 4.256249 3.371745 0.000000 14 H 4.206430 3.839363 1.754215 0.000000 15 H 2.516269 3.083762 2.925213 2.342807 0.000000 16 H 2.602700 2.479533 2.338753 2.925092 1.754216 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): 4.6806387 4.3427282 2.6304790 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 235.1473083841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.713066951 A.U. after 9 cycles Convg = 0.6563D-08 -V/T = 2.0027 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 -0.021730301 -0.004813657 -0.009922747 2 6 -0.006118800 -0.000014105 -0.002368840 3 6 -0.006131009 0.000008938 -0.002375804 4 6 -0.021762778 0.004789124 -0.009934194 5 6 0.026491366 0.001611029 0.010535518 6 6 0.026503343 -0.001583109 0.010543220 7 1 -0.002108976 -0.000322154 -0.001445116 8 1 -0.000446850 0.000774913 -0.000595640 9 1 0.001035892 0.000146274 0.002962350 10 1 0.001034248 -0.000144744 0.002960617 11 1 -0.002110907 0.000320166 -0.001444875 12 1 -0.000446037 -0.000773390 -0.000593265 13 1 0.001300836 -0.000313593 0.000286145 14 1 0.001596644 -0.000697383 0.000551981 15 1 0.001594682 0.000697573 0.000552242 16 1 0.001298648 0.000314119 0.000288407 ------------------------------------------------------------------- Cartesian Forces: Max 0.026503343 RMS 0.007842957 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 3.97027 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123370 1.346051 0.417690 2 6 0 1.254194 0.660475 -0.322384 3 6 0 1.255521 -0.658059 -0.322443 4 6 0 0.125966 -1.345931 0.417434 5 6 0 -1.280181 0.784896 -0.119556 6 6 0 -1.278626 -0.787237 -0.119848 7 1 0 0.163878 2.421769 0.305526 8 1 0 0.185922 1.123893 1.479138 9 1 0 1.964916 1.242771 -0.878834 10 1 0 1.967413 -1.238876 -0.878937 11 1 0 0.168470 -2.421544 0.304990 12 1 0 0.188037 -1.123930 1.478952 13 1 0 -2.076751 1.163938 0.509747 14 1 0 -1.437086 1.163638 -1.121369 15 1 0 -1.434583 -1.165898 -1.121844 16 1 0 -2.074593 -1.168081 0.509138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515416 0.000000 3 C 2.417854 1.318535 0.000000 4 C 2.691983 2.417829 1.515414 0.000000 5 C 1.604208 2.545521 2.924563 2.608838 0.000000 6 C 2.608726 2.924392 2.545512 1.604272 1.572134 7 H 1.082308 2.164535 3.327366 3.769552 2.223815 8 H 1.086250 2.145097 2.750470 2.689022 2.195495 9 H 2.254536 1.074165 2.103798 3.429785 3.364046 10 H 3.429808 2.103798 1.074162 2.254543 3.901176 11 H 3.769550 3.327347 2.164539 1.082310 3.544022 12 H 2.689101 2.750565 2.145130 1.086259 2.890417 13 H 2.209564 3.470031 3.887962 3.340648 1.083613 14 H 2.199318 2.852111 3.347685 3.333014 1.082448 15 H 3.332757 3.347282 2.851947 2.199341 2.198640 16 H 3.340698 3.887914 3.470059 2.209639 2.200106 6 7 8 9 10 6 C 0.000000 7 H 3.543935 0.000000 8 H 2.890341 1.749952 0.000000 9 H 3.900968 2.456925 2.956176 0.000000 10 H 3.364069 4.249236 3.783768 2.481648 0.000000 11 H 2.223856 4.843315 3.734843 4.249219 2.456946 12 H 2.195592 3.734902 2.247824 3.783878 2.956186 13 H 2.200108 2.577647 2.461913 4.274277 4.904816 14 H 2.198651 2.486364 3.065676 3.411554 4.173902 15 H 1.082452 4.178973 3.825478 4.173408 3.411437 16 H 1.083619 4.235473 3.362139 4.904723 4.274293 11 12 13 14 15 11 H 0.000000 12 H 1.749964 0.000000 13 H 4.235401 3.361988 0.000000 14 H 4.179216 3.825658 1.752059 0.000000 15 H 2.486419 3.065746 2.915922 2.329537 0.000000 16 H 2.577631 2.462110 2.332020 2.915799 1.752061 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): 4.7050665 4.4159365 2.6542180 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 236.1869906924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.716802342 A.U. after 9 cycles Convg = 0.7593D-08 -V/T = 2.0023 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 -0.013060319 -0.001895515 -0.006926221 2 6 -0.005060783 0.000231271 -0.001431157 3 6 -0.005073921 -0.000233991 -0.001437502 4 6 -0.013079575 0.001883196 -0.006926932 5 6 0.017428397 -0.000984227 0.006936818 6 6 0.017423647 0.000998232 0.006942644 7 1 -0.001418513 -0.000049884 -0.001225413 8 1 -0.000246570 0.000829581 -0.000452469 9 1 0.000455788 -0.000183769 0.002524239 10 1 0.000454592 0.000183099 0.002521961 11 1 -0.001419239 0.000049231 -0.001225205 12 1 -0.000248431 -0.000829074 -0.000459295 13 1 0.000852974 -0.000217915 0.000264345 14 1 0.001067239 -0.000579405 0.000313363 15 1 0.001067644 0.000579969 0.000317049 16 1 0.000857070 0.000219201 0.000263773 ------------------------------------------------------------------- Cartesian Forces: Max 0.017428397 RMS 0.005068174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26445 NET REACTION COORDINATE UP TO THIS POINT = 4.23472 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111046 1.345937 0.410194 2 6 0 1.247646 0.660452 -0.323035 3 6 0 1.248956 -0.658041 -0.323102 4 6 0 0.113628 -1.345828 0.409932 5 6 0 -1.262741 0.783596 -0.112258 6 6 0 -1.261193 -0.785921 -0.112546 7 1 0 0.144287 2.420486 0.285790 8 1 0 0.182930 1.137683 1.474684 9 1 0 1.978166 1.245021 -0.851877 10 1 0 1.980654 -1.241107 -0.851982 11 1 0 0.148874 -2.420285 0.285265 12 1 0 0.184992 -1.137688 1.474442 13 1 0 -2.064305 1.159548 0.512163 14 1 0 -1.422581 1.154743 -1.116292 15 1 0 -1.420069 -1.157013 -1.116739 16 1 0 -2.062108 -1.163690 0.511575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516369 0.000000 3 C 2.418366 1.318494 0.000000 4 C 2.691766 2.418346 1.516364 0.000000 5 C 1.573682 2.522228 2.903687 2.588729 0.000000 6 C 2.588651 2.903545 2.522209 1.573725 1.569518 7 H 1.082237 2.164669 3.326917 3.768484 2.194899 8 H 1.087049 2.143166 2.755553 2.703021 2.175713 9 H 2.255914 1.074735 2.105468 3.432370 3.356103 10 H 3.432393 2.105472 1.074738 2.255921 3.894383 11 H 3.768483 3.326900 2.164669 1.082239 3.523568 12 H 2.703051 2.755624 2.143185 1.087012 2.881819 13 H 2.185701 3.451908 3.870271 3.321257 1.083396 14 H 2.172262 2.829079 3.324522 3.307892 1.082304 15 H 3.307657 3.324131 2.828874 2.172234 2.190820 16 H 3.321311 3.870212 3.451886 2.185711 2.195467 6 7 8 9 10 6 C 0.000000 7 H 3.523506 0.000000 8 H 2.881847 1.749441 0.000000 9 H 3.894199 2.457462 2.940625 0.000000 10 H 3.356119 4.251357 3.782040 2.486130 0.000000 11 H 2.194923 4.840773 3.751668 4.251337 2.457480 12 H 2.175712 3.751686 2.275372 3.782133 2.940637 13 H 2.195473 2.553250 2.444788 4.267257 4.897522 14 H 2.190828 2.454183 3.048132 3.412206 4.170367 15 H 1.082291 4.148831 3.814539 4.169883 3.412050 16 H 1.083375 4.214911 3.356202 4.897419 4.267225 11 12 13 14 15 11 H 0.000000 12 H 1.749429 0.000000 13 H 4.214836 3.355981 0.000000 14 H 4.149054 3.814634 1.750342 0.000000 15 H 2.454191 3.048083 2.904275 2.311757 0.000000 16 H 2.553173 2.444841 2.323239 2.904148 1.750333 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): 4.7256640 4.4931228 2.6768942 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 237.2396184835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.718976613 A.U. after 10 cycles Convg = 0.2095D-08 -V/T = 2.0019 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 -0.004833213 0.000907582 -0.003550451 2 6 -0.002674754 0.000394330 -0.000508122 3 6 -0.002679822 -0.000395547 -0.000512072 4 6 -0.004849454 -0.000910527 -0.003575878 5 6 0.007794231 -0.002458738 0.003290722 6 6 0.007807919 0.002462504 0.003293270 7 1 -0.000484660 0.000264428 -0.000859320 8 1 0.000049290 0.000935033 -0.000486102 9 1 -0.000370793 -0.000687162 0.001924588 10 1 -0.000376239 0.000687243 0.001923255 11 1 -0.000484504 -0.000263428 -0.000858370 12 1 0.000057586 -0.000930144 -0.000461864 13 1 0.000206043 -0.000047708 0.000198852 14 1 0.000325720 -0.000313949 -0.000007741 15 1 0.000318905 0.000312104 -0.000015789 16 1 0.000193745 0.000043978 0.000205021 ------------------------------------------------------------------- Cartesian Forces: Max 0.007807919 RMS 0.002318689 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 0.110854 1.345974 0.410086 2 6 0 1.247623 0.660254 -0.322858 3 6 0 1.248933 -0.657842 -0.322925 4 6 0 0.113428 -1.345862 0.409822 5 6 0 -1.262276 0.783352 -0.112244 6 6 0 -1.260721 -0.785681 -0.112530 7 1 0 0.146800 2.421118 0.286839 8 1 0 0.182703 1.137876 1.474261 9 1 0 1.974655 1.243534 -0.853032 10 1 0 1.977123 -1.239624 -0.853149 11 1 0 0.151383 -2.420907 0.286310 12 1 0 0.184840 -1.137899 1.474081 13 1 0 -2.064757 1.159660 0.511952 14 1 0 -1.424012 1.154686 -1.116783 15 1 0 -1.421540 -1.156951 -1.117251 16 1 0 -2.062608 -1.163798 0.511357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516464 0.000000 3 C 2.418225 1.318097 0.000000 4 C 2.691837 2.418206 1.516464 0.000000 5 C 1.573168 2.521727 2.903033 2.588178 0.000000 6 C 2.588107 2.902887 2.521700 1.573194 1.569034 7 H 1.082782 2.164298 3.326636 3.769135 2.197053 8 H 1.086708 2.142852 2.755237 2.703107 2.175006 9 H 2.253822 1.072322 2.103073 3.429860 3.352350 10 H 3.429875 2.103073 1.072319 2.253829 3.890383 11 H 3.769132 3.326617 2.164297 1.082782 3.524848 12 H 2.703180 2.755331 2.142890 1.086736 2.881280 13 H 2.185948 3.452271 3.870514 3.321530 1.084068 14 H 2.173415 2.830621 3.325674 3.308623 1.083118 15 H 3.308417 3.325316 2.830457 2.173423 2.190931 16 H 3.321618 3.870493 3.452293 2.185999 2.195632 6 7 8 9 10 6 C 0.000000 7 H 3.524794 0.000000 8 H 2.881224 1.748705 0.000000 9 H 3.890207 2.455008 2.939140 0.000000 10 H 3.352345 4.248611 3.780118 2.483160 0.000000 11 H 2.197061 4.842028 3.751953 4.248594 2.455021 12 H 2.175095 3.752012 2.275776 3.780227 2.939154 13 H 2.195633 2.555961 2.444911 4.264629 4.894575 14 H 2.190938 2.457938 3.048823 3.410043 4.167727 15 H 1.083129 4.151354 3.815201 4.167286 3.409911 16 H 1.084081 4.217051 3.356533 4.894517 4.264629 11 12 13 14 15 11 H 0.000000 12 H 1.748722 0.000000 13 H 4.216948 3.356361 0.000000 14 H 4.151554 3.815354 1.750244 0.000000 15 H 2.457978 3.048905 2.904258 2.311638 0.000000 16 H 2.555920 2.445104 2.323459 2.904136 1.750251 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): 4.7262080 4.4949426 2.6777410 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 237.2730800571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.718975234 A.U. after 8 cycles Convg = 0.5744D-08 -V/T = 2.0019 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 -0.004347765 0.001295109 -0.003565194 2 6 -0.003994340 -0.000062287 0.000167191 3 6 -0.004006143 0.000060437 0.000161626 4 6 -0.004349986 -0.001294984 -0.003551353 5 6 0.007003004 -0.001714947 0.002948106 6 6 0.006986349 0.001714257 0.002950184 7 1 -0.000813441 -0.000113217 -0.000968803 8 1 0.000034232 0.000807611 -0.000243762 9 1 0.000938714 0.000305584 0.001139653 10 1 0.000938881 -0.000305229 0.001137236 11 1 -0.000813591 0.000112142 -0.000968699 12 1 0.000029853 -0.000808221 -0.000262761 13 1 0.000584631 -0.000261832 0.000057507 14 1 0.000607753 -0.000504010 0.000468622 15 1 0.000609700 0.000505133 0.000476069 16 1 0.000592148 0.000264455 0.000054380 ------------------------------------------------------------------- Cartesian Forces: Max 0.007003004 RMS 0.002195786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000079175 Magnitude of corrector gradient = 0.0162067688 Magnitude of analytic gradient = 0.0152128491 Magnitude of difference = 0.0024171808 Angle between gradients (degrees)= 8.0467 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 0.111741 1.346625 0.410072 2 6 0 1.247354 0.660466 -0.322689 3 6 0 1.248663 -0.658055 -0.322756 4 6 0 0.114324 -1.346515 0.409811 5 6 0 -1.263164 0.782705 -0.112482 6 6 0 -1.261619 -0.785033 -0.112769 7 1 0 0.145372 2.421167 0.285169 8 1 0 0.183883 1.139361 1.474434 9 1 0 1.978425 1.244447 -0.849880 10 1 0 1.980900 -1.240532 -0.849994 11 1 0 0.149964 -2.420962 0.284646 12 1 0 0.185952 -1.139359 1.474197 13 1 0 -2.064860 1.159138 0.511867 14 1 0 -1.423263 1.154286 -1.116184 15 1 0 -1.420762 -1.156558 -1.116634 16 1 0 -2.062676 -1.163280 0.511281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515707 0.000000 3 C 2.418341 1.318521 0.000000 4 C 2.693141 2.418322 1.515703 0.000000 5 C 1.575257 2.522267 2.903322 2.589177 0.000000 6 C 2.589102 2.903184 2.522247 1.575300 1.567739 7 H 1.082299 2.164237 3.326925 3.769871 2.196966 8 H 1.086752 2.142419 2.755785 2.705150 2.177028 9 H 2.254424 1.073978 2.104738 3.431439 3.356317 10 H 3.431458 2.104741 1.073979 2.254428 3.893760 11 H 3.769868 3.326908 2.164237 1.082300 3.523936 12 H 2.705178 2.755856 2.142441 1.086721 2.883022 13 H 2.187032 3.451944 3.870171 3.322282 1.083619 14 H 2.173175 2.829433 3.324650 3.308601 1.082184 15 H 3.308371 3.324269 2.829236 2.173156 2.189497 16 H 3.322342 3.870123 3.451932 2.187053 2.194347 6 7 8 9 10 6 C 0.000000 7 H 3.523875 0.000000 8 H 2.883050 1.748960 0.000000 9 H 3.893585 2.456235 2.938342 0.000000 10 H 3.356324 4.250388 3.781022 2.484980 0.000000 11 H 2.196990 4.842131 3.754017 4.250370 2.456247 12 H 2.177032 3.754035 2.278721 3.781114 2.938357 13 H 2.194349 2.555237 2.446175 4.267293 4.897066 14 H 2.189505 2.455482 3.048679 3.413287 4.170653 15 H 1.082174 4.149451 3.815725 4.170186 3.413130 16 H 1.083606 4.216025 3.358101 4.896979 4.267264 11 12 13 14 15 11 H 0.000000 12 H 1.748952 0.000000 13 H 4.215945 3.357874 0.000000 14 H 4.149671 3.815817 1.749921 0.000000 15 H 2.455500 3.048644 2.903330 2.310846 0.000000 16 H 2.555171 2.446243 2.322419 2.903206 1.749916 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): 4.7252650 4.4928328 2.6763872 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 237.2353087018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.718979569 A.U. after 8 cycles Convg = 0.7025D-08 -V/T = 2.0019 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 -0.005462159 0.000721098 -0.003793318 2 6 -0.002701709 0.000041763 -0.000285844 3 6 -0.002709334 -0.000042432 -0.000289733 4 6 -0.005478762 -0.000723849 -0.003815288 5 6 0.008081771 -0.001391945 0.003677128 6 6 0.008092485 0.001395375 0.003680332 7 1 -0.000609346 0.000194352 -0.000944870 8 1 -0.000025789 0.000819924 -0.000283172 9 1 -0.000005357 -0.000411823 0.001566376 10 1 -0.000008303 0.000411785 0.001564690 11 1 -0.000609338 -0.000194243 -0.000943815 12 1 -0.000018264 -0.000816505 -0.000262920 13 1 0.000351267 -0.000102798 0.000169998 14 1 0.000382425 -0.000282257 -0.000103789 15 1 0.000377129 0.000280851 -0.000109717 16 1 0.000343285 0.000100702 0.000173943 ------------------------------------------------------------------- Cartesian Forces: Max 0.008092485 RMS 0.002400206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000114224 Magnitude of corrector gradient = 0.0154073813 Magnitude of analytic gradient = 0.0166291159 Magnitude of difference = 0.0027752679 Angle between gradients (degrees)= 8.9288 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 = 0.25988 NET REACTION COORDINATE UP TO THIS POINT = 4.49460 # 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 0.099583 1.348340 0.401825 2 6 0 1.241009 0.659787 -0.322082 3 6 0 1.242292 -0.657377 -0.322165 4 6 0 0.102121 -1.348222 0.401552 5 6 0 -1.245517 0.781281 -0.105049 6 6 0 -1.243950 -0.783615 -0.105324 7 1 0 0.129992 2.422087 0.261778 8 1 0 0.180349 1.158486 1.469795 9 1 0 1.984991 1.243019 -0.826282 10 1 0 1.987381 -1.239089 -0.826455 11 1 0 0.134537 -2.421876 0.261237 12 1 0 0.182645 -1.158525 1.469692 13 1 0 -2.051587 1.155565 0.514900 14 1 0 -1.412900 1.144775 -1.112597 15 1 0 -1.410499 -1.147049 -1.113070 16 1 0 -2.049484 -1.159694 0.514306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516905 0.000000 3 C 2.419266 1.317165 0.000000 4 C 2.696563 2.419259 1.516913 0.000000 5 C 1.545242 2.498935 2.882026 2.570516 0.000000 6 C 2.570508 2.881912 2.498871 1.545190 1.564896 7 H 1.083269 2.163551 3.325854 3.773002 2.172288 8 H 1.087716 2.141150 2.763369 2.725958 2.157663 9 H 2.252577 1.071395 2.101723 3.430351 3.342090 10 H 3.430341 2.101712 1.071380 2.252580 3.879942 11 H 3.772997 3.325836 2.163547 1.083269 3.506982 12 H 2.726097 2.763484 2.141204 1.087838 2.877899 13 H 2.162748 3.433297 3.851893 3.304581 1.083593 14 H 2.150004 2.811292 3.304933 3.286788 1.084112 15 H 3.286673 3.304666 2.811158 2.150016 2.182150 16 H 3.304750 3.851935 3.433336 2.162790 2.190284 6 7 8 9 10 6 C 0.000000 7 H 3.506994 0.000000 8 H 2.877739 1.748865 0.000000 9 H 3.879831 2.452569 2.921617 0.000000 10 H 3.342003 4.247159 3.779748 2.482109 0.000000 11 H 2.172209 4.843965 3.779114 4.247156 2.452568 12 H 2.157871 3.779234 2.317012 3.779862 2.921618 13 H 2.190291 2.535239 2.427627 4.254454 4.883325 14 H 2.182162 2.429188 3.034367 3.411348 4.162523 15 H 1.084147 4.123355 3.810181 4.162214 3.411189 16 H 1.083634 4.200362 3.355454 4.883359 4.254436 11 12 13 14 15 11 H 0.000000 12 H 1.748923 0.000000 13 H 4.200187 3.355359 0.000000 14 H 4.123467 3.810403 1.748366 0.000000 15 H 2.429206 3.034617 2.891939 2.291825 0.000000 16 H 2.535172 2.427997 2.315260 2.891821 1.748375 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): 4.7407877 4.5734930 2.6978599 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 238.2815780244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719607978 A.U. after 9 cycles Convg = 0.9682D-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 0.004849206 0.004459027 0.000035809 2 6 -0.002250693 0.000738922 0.001381928 3 6 -0.002267472 -0.000735097 0.001374579 4 6 0.004895815 -0.004454229 0.000108093 5 6 -0.003618294 -0.002535917 -0.001492763 6 6 -0.003685418 0.002532125 -0.001494284 7 1 -0.000159617 -0.000198508 -0.000542668 8 1 0.000242721 0.000855777 -0.000450977 9 1 0.001059850 0.000483097 0.000087389 10 1 0.001068608 -0.000487844 0.000083309 11 1 -0.000156048 0.000196459 -0.000542195 12 1 0.000215944 -0.000861329 -0.000532371 13 1 -0.000306471 -0.000197751 0.000115641 14 1 0.000189786 -0.000427550 0.000870173 15 1 0.000203881 0.000429619 0.000892411 16 1 -0.000281798 0.000203200 0.000105925 ------------------------------------------------------------------- Cartesian Forces: Max 0.004895815 RMS 0.001791772 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 0.105997 1.352447 0.402450 2 6 0 1.241691 0.660879 -0.320682 3 6 0 1.242978 -0.658471 -0.320767 4 6 0 0.108589 -1.352339 0.402189 5 6 0 -1.252651 0.779085 -0.106800 6 6 0 -1.251132 -0.781409 -0.107083 7 1 0 0.125876 2.423614 0.251765 8 1 0 0.183673 1.168235 1.470996 9 1 0 1.998326 1.244592 -0.816570 10 1 0 2.000757 -1.240646 -0.816719 11 1 0 0.130479 -2.423434 0.251259 12 1 0 0.185747 -1.168193 1.470694 13 1 0 -2.057130 1.153358 0.514256 14 1 0 -1.411560 1.143699 -1.111305 15 1 0 -1.409090 -1.145988 -1.111728 16 1 0 -2.054966 -1.157493 0.513681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513601 0.000000 3 C 2.420654 1.319351 0.000000 4 C 2.704788 2.420642 1.513590 0.000000 5 C 1.560130 2.506284 2.887995 2.579731 0.000000 6 C 2.579683 2.887903 2.506265 1.560180 1.560495 7 H 1.081896 2.163324 3.327906 3.778987 2.175634 8 H 1.087087 2.141710 2.769368 2.738847 2.168849 9 H 2.253565 1.076626 2.106661 3.435190 3.359959 10 H 3.435204 2.106664 1.076627 2.253555 3.894607 11 H 3.778986 3.327896 2.163322 1.081898 3.506762 12 H 2.738819 2.769395 2.141702 1.086999 2.889527 13 H 2.175144 3.438295 3.856255 3.313822 1.083040 14 H 2.153603 2.810327 3.304443 3.291158 1.080382 15 H 3.290957 3.304113 2.810117 2.153573 2.177213 16 H 3.313900 3.856240 3.438280 2.175171 2.186101 6 7 8 9 10 6 C 0.000000 7 H 3.506722 0.000000 8 H 2.889656 1.750954 0.000000 9 H 3.894488 2.457132 2.920917 0.000000 10 H 3.359951 4.252486 3.786574 2.485240 0.000000 11 H 2.175662 4.847050 3.793504 4.252474 2.457134 12 H 2.168779 3.793474 2.336429 3.786628 2.920919 13 H 2.186096 2.539284 2.436548 4.269208 4.895835 14 H 2.177209 2.420713 3.035399 3.424087 4.173223 15 H 1.080361 4.117923 3.816148 4.172826 3.423894 16 H 1.083022 4.201071 3.367042 4.895790 4.269165 11 12 13 14 15 11 H 0.000000 12 H 1.750915 0.000000 13 H 4.200981 3.366730 0.000000 14 H 4.118119 3.816143 1.749085 0.000000 15 H 2.420718 3.035276 2.889769 2.289688 0.000000 16 H 2.539221 2.436552 2.310852 2.889643 1.749069 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): 4.7290201 4.5486525 2.6852195 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 237.8547753998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719742536 A.U. after 9 cycles Convg = 0.6678D-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 -0.002909909 0.001785215 -0.002336072 2 6 0.001813119 -0.000171737 0.000183535 3 6 0.001812869 0.000177735 0.000181665 4 6 -0.002940336 -0.001789128 -0.002393410 5 6 0.003038230 -0.000746619 0.002515497 6 6 0.003065791 0.000742035 0.002521322 7 1 0.000720651 0.000658001 -0.000215005 8 1 0.000341272 0.000789958 -0.000269942 9 1 -0.001992453 -0.001654130 0.001314532 10 1 -0.001996819 0.001650902 0.001313341 11 1 0.000722523 -0.000654922 -0.000213324 12 1 0.000357335 -0.000781575 -0.000211732 13 1 -0.000232136 0.000422284 0.000116665 14 1 -0.000775924 0.000498609 -0.001307946 15 1 -0.000782578 -0.000500892 -0.001322538 16 1 -0.000241633 -0.000425737 0.000123413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065791 RMS 0.001443008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0003259840 Magnitude of corrector gradient = 0.0083182522 Magnitude of analytic gradient = 0.0099974542 Magnitude of difference = 0.0104771599 Angle between gradients (degrees)= 69.0860 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 0.103975 1.352394 0.401718 2 6 0 1.243469 0.659724 -0.319846 3 6 0 1.244750 -0.657310 -0.319932 4 6 0 0.106516 -1.352270 0.401439 5 6 0 -1.251374 0.781016 -0.106395 6 6 0 -1.249809 -0.783358 -0.106670 7 1 0 0.134744 2.425283 0.253072 8 1 0 0.183488 1.170257 1.471650 9 1 0 1.986920 1.239973 -0.825495 10 1 0 1.989326 -1.236048 -0.825658 11 1 0 0.139315 -2.425066 0.252545 12 1 0 0.185736 -1.170268 1.471493 13 1 0 -2.055654 1.156080 0.514835 14 1 0 -1.419884 1.144694 -1.114492 15 1 0 -1.417448 -1.146988 -1.114949 16 1 0 -2.053498 -1.160220 0.514256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516211 0.000000 3 C 2.420961 1.317034 0.000000 4 C 2.704665 2.420957 1.516219 0.000000 5 C 1.556156 2.506894 2.888774 2.579277 0.000000 6 C 2.579268 2.888661 2.506829 1.556102 1.564374 7 H 1.083574 2.162107 3.326082 3.780570 2.180402 8 H 1.088234 2.143284 2.770567 2.741244 2.168079 9 H 2.250371 1.070088 2.099069 3.429432 3.348775 10 H 3.429436 2.099071 1.070089 2.250388 3.884331 11 H 3.780569 3.326066 2.162100 1.083575 3.513092 12 H 2.741336 2.770661 2.143324 1.088309 2.891803 13 H 2.171481 3.439081 3.857186 3.313556 1.083267 14 H 2.159670 2.821366 3.313430 3.295872 1.084858 15 H 3.295742 3.313137 2.821194 2.159639 2.182192 16 H 3.313696 3.857190 3.439074 2.171468 2.190207 6 7 8 9 10 6 C 0.000000 7 H 3.513086 0.000000 8 H 2.891720 1.749972 0.000000 9 H 3.884197 2.449249 2.921319 0.000000 10 H 3.348712 4.243640 3.785364 2.476022 0.000000 11 H 2.180345 4.850350 3.796645 4.243621 2.449250 12 H 2.168199 3.796727 2.340526 3.785456 2.921330 13 H 2.190222 2.545041 2.435047 4.259803 4.886825 14 H 2.182204 2.434544 3.042957 3.420367 4.168222 15 H 1.084876 4.128183 3.824019 4.167864 3.420195 16 H 1.083278 4.208616 3.369248 4.886802 4.259760 11 12 13 14 15 11 H 0.000000 12 H 1.750002 0.000000 13 H 4.208478 3.369112 0.000000 14 H 4.128326 3.824184 1.749012 0.000000 15 H 2.434550 3.043095 2.892685 2.291683 0.000000 16 H 2.544947 2.435277 2.316301 2.892562 1.749013 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): 4.7258642 4.5491780 2.6849326 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 237.8369010163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719760925 A.U. after 9 cycles Convg = 0.5034D-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 0.000810975 0.003126146 -0.001462608 2 6 -0.003138855 0.000200795 0.001792490 3 6 -0.003146933 -0.000205567 0.001784280 4 6 0.000853724 -0.003128148 -0.001414108 5 6 0.000617309 -0.001151841 -0.000380353 6 6 0.000574636 0.001156595 -0.000387085 7 1 -0.000394462 -0.000447779 -0.000406192 8 1 -0.000044324 0.000567993 -0.001033609 9 1 0.001756646 0.001162113 -0.000326760 10 1 0.001757182 -0.001158601 -0.000326771 11 1 -0.000394760 0.000446836 -0.000406623 12 1 -0.000060613 -0.000570323 -0.001083248 13 1 -0.000210822 -0.000061752 0.000322633 14 1 0.000609851 -0.000416289 0.001498137 15 1 0.000615047 0.000417608 0.001509889 16 1 -0.000204602 0.000062213 0.000319929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003146933 RMS 0.001241037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000927398 Magnitude of corrector gradient = 0.0072507946 Magnitude of analytic gradient = 0.0085981561 Magnitude of difference = 0.0074890153 Angle between gradients (degrees)= 55.6151 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 0.105348 1.351794 0.402468 2 6 0 1.241531 0.660429 -0.321534 3 6 0 1.242823 -0.658022 -0.321616 4 6 0 0.107952 -1.351690 0.402211 5 6 0 -1.252392 0.780047 -0.106642 6 6 0 -1.250882 -0.782369 -0.106930 7 1 0 0.132677 2.424113 0.258194 8 1 0 0.181975 1.164381 1.468778 9 1 0 1.993260 1.244047 -0.822024 10 1 0 1.995694 -1.240106 -0.822171 11 1 0 0.137296 -2.423922 0.257703 12 1 0 0.184008 -1.164325 1.468472 13 1 0 -2.059462 1.154109 0.514463 14 1 0 -1.412967 1.147115 -1.110224 15 1 0 -1.410504 -1.149398 -1.110663 16 1 0 -2.057318 -1.158248 0.513886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514291 0.000000 3 C 2.420228 1.318451 0.000000 4 C 2.703485 2.420214 1.514277 0.000000 5 C 1.558700 2.506020 2.887967 2.579490 0.000000 6 C 2.579437 2.887878 2.506016 1.558775 1.562417 7 H 1.082327 2.162458 3.326885 3.778630 2.180476 8 H 1.085362 2.140524 2.766236 2.733799 2.164963 9 H 2.252821 1.075266 2.105096 3.433802 3.355790 10 H 3.433816 2.105097 1.075263 2.252805 3.891408 11 H 3.778625 3.326872 2.162454 1.082324 3.511324 12 H 2.733752 2.766262 2.140525 1.085266 2.885274 13 H 2.176701 3.440809 3.858489 3.315014 1.084923 14 H 2.153001 2.811628 3.306606 3.293126 1.080602 15 H 3.292922 3.306280 2.811439 2.153002 2.180783 16 H 3.315094 3.858486 3.440817 2.176760 2.188595 6 7 8 9 10 6 C 0.000000 7 H 3.511279 0.000000 8 H 2.885441 1.747818 0.000000 9 H 3.891295 2.453813 2.921451 0.000000 10 H 3.355792 4.250238 3.784122 2.484155 0.000000 11 H 2.180526 4.848038 3.787429 4.250225 2.453811 12 H 2.164876 3.787386 2.328706 3.784181 2.921471 13 H 2.188580 2.546381 2.436157 4.268354 4.895217 14 H 2.180775 2.427407 3.032390 3.419771 4.171423 15 H 1.080587 4.126155 3.813538 4.171032 3.419597 16 H 1.084914 4.206515 3.364647 4.895188 4.268331 11 12 13 14 15 11 H 0.000000 12 H 1.747779 0.000000 13 H 4.206422 3.364287 0.000000 14 H 4.126360 3.813496 1.748604 0.000000 15 H 2.427452 3.032264 2.892806 2.296514 0.000000 16 H 2.546349 2.436147 2.312358 2.892684 1.748601 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): 4.7293298 4.5494386 2.6858856 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 237.8748173294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719734010 A.U. after 9 cycles Convg = 0.3465D-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 -0.001683893 0.002205575 -0.002513996 2 6 0.000642074 0.000425364 0.000348256 3 6 0.000640222 -0.000419641 0.000348240 4 6 -0.001728377 -0.002201612 -0.002578761 5 6 0.001445020 -0.000544577 0.002479768 6 6 0.001477536 0.000530854 0.002486519 7 1 -0.000077442 0.000319569 -0.000617032 8 1 0.000574258 0.000487340 0.000964875 9 1 -0.001150802 -0.001116925 0.001059028 10 1 -0.001152075 0.001114201 0.001056947 11 1 -0.000076536 -0.000320928 -0.000615548 12 1 0.000594474 -0.000478944 0.001028961 13 1 0.000899262 -0.000092051 -0.000346303 14 1 -0.000646212 0.000037046 -0.001373843 15 1 -0.000652554 -0.000038437 -0.001384134 16 1 0.000895044 0.000093167 -0.000342978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002578761 RMS 0.001164739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000794212 Magnitude of corrector gradient = 0.0058589467 Magnitude of analytic gradient = 0.0080695500 Magnitude of difference = 0.0060100019 Angle between gradients (degrees)= 47.9567 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 0.104772 1.351371 0.402945 2 6 0 1.242839 0.660229 -0.320793 3 6 0 1.244120 -0.657816 -0.320879 4 6 0 0.107301 -1.351244 0.402664 5 6 0 -1.252388 0.780750 -0.106978 6 6 0 -1.250815 -0.783096 -0.107252 7 1 0 0.131855 2.423792 0.257269 8 1 0 0.187487 1.165291 1.472850 9 1 0 1.986373 1.241495 -0.827020 10 1 0 1.988774 -1.237567 -0.827191 11 1 0 0.136417 -2.423583 0.256740 12 1 0 0.189781 -1.165300 1.472739 13 1 0 -2.051950 1.157088 0.515926 14 1 0 -1.420563 1.144452 -1.114948 15 1 0 -1.418122 -1.146744 -1.115406 16 1 0 -2.049782 -1.161223 0.515346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515477 0.000000 3 C 2.420510 1.318046 0.000000 4 C 2.702616 2.420508 1.515491 0.000000 5 C 1.558047 2.507269 2.889252 2.579513 0.000000 6 C 2.579508 2.889134 2.507196 1.557975 1.563847 7 H 1.082608 2.163005 3.326814 3.777914 2.179080 8 H 1.089112 2.141497 2.767247 2.735814 2.171858 9 H 2.250624 1.070971 2.101071 3.430062 3.349674 10 H 3.430058 2.101068 1.070968 2.250645 3.885542 11 H 3.777917 3.326802 2.163003 1.082614 3.511242 12 H 2.735932 2.767353 2.141550 1.089237 2.891793 13 H 2.168400 3.435491 3.854633 3.311634 1.081175 14 H 2.161818 2.821145 3.313496 3.296363 1.084696 15 H 3.296237 3.313198 2.820968 2.161776 2.181658 16 H 3.311777 3.854629 3.435474 2.168366 2.189608 6 7 8 9 10 6 C 0.000000 7 H 3.511236 0.000000 8 H 2.891651 1.750587 0.000000 9 H 3.885410 2.452090 2.920822 0.000000 10 H 3.349595 4.246145 3.782664 2.479063 0.000000 11 H 2.179014 4.847377 3.789664 4.246136 2.452094 12 H 2.172042 3.789763 2.330593 3.782763 2.920834 13 H 2.189630 2.537804 2.435333 4.256604 4.885262 14 H 2.181675 2.435095 3.046794 3.420457 4.168980 15 H 1.084715 4.127396 3.823946 4.168626 3.420271 16 H 1.081184 4.204578 3.366727 4.885238 4.256544 11 12 13 14 15 11 H 0.000000 12 H 1.750650 0.000000 13 H 4.204442 3.366650 0.000000 14 H 4.127540 3.824171 1.748874 0.000000 15 H 2.435096 3.046997 2.893204 2.291198 0.000000 16 H 2.537695 2.435623 2.318312 2.893080 1.748873 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): 4.7268628 4.5467460 2.6862485 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 237.8336170519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719703024 A.U. after 9 cycles Convg = 0.3461D-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 0.000130760 0.002226658 -0.001439174 2 6 -0.002345062 -0.000603266 0.001276370 3 6 -0.002359025 0.000601399 0.001267376 4 6 0.000189546 -0.002229927 -0.001360764 5 6 0.002470148 -0.001461097 -0.000076297 6 6 0.002420531 0.001473507 -0.000081083 7 1 0.000043796 0.000186952 -0.000473429 8 1 -0.000583108 0.000782395 -0.001599122 9 1 0.001304258 0.000704490 -0.000084092 10 1 0.001306475 -0.000704162 -0.000084927 11 1 0.000044417 -0.000183779 -0.000473605 12 1 -0.000608663 -0.000790285 -0.001681167 13 1 -0.001658374 0.000223108 0.000862976 14 1 0.000645902 -0.000196723 0.001537086 15 1 0.000652513 0.000197178 0.001549545 16 1 -0.001654114 -0.000226446 0.000860307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470148 RMS 0.001209627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000915315 Magnitude of corrector gradient = 0.0059349061 Magnitude of analytic gradient = 0.0083805389 Magnitude of difference = 0.0063830870 Angle between gradients (degrees)= 49.4177 Pt 18 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 0.105474 1.351095 0.402918 2 6 0 1.242613 0.660025 -0.321347 3 6 0 1.243903 -0.657615 -0.321427 4 6 0 0.108070 -1.350989 0.402659 5 6 0 -1.252565 0.780662 -0.106768 6 6 0 -1.251040 -0.782987 -0.107053 7 1 0 0.135674 2.424161 0.260066 8 1 0 0.180418 1.162638 1.468482 9 1 0 1.989531 1.242817 -0.826326 10 1 0 1.991978 -1.238892 -0.826460 11 1 0 0.140279 -2.423959 0.259568 12 1 0 0.182410 -1.162582 1.468154 13 1 0 -2.062976 1.154166 0.513766 14 1 0 -1.414091 1.147961 -1.110697 15 1 0 -1.411618 -1.150248 -1.111132 16 1 0 -2.060825 -1.158316 0.513191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514999 0.000000 3 C 2.419837 1.317640 0.000000 4 C 2.702085 2.419824 1.514987 0.000000 5 C 1.558667 2.507291 2.889130 2.579686 0.000000 6 C 2.579633 2.889033 2.507273 1.558722 1.563650 7 H 1.082954 2.162298 3.326207 3.777943 2.182398 8 H 1.084693 2.141114 2.765519 2.731214 2.163505 9 H 2.252207 1.073563 2.102980 3.431928 3.352989 10 H 3.431953 2.102992 1.073573 2.252201 3.888909 11 H 3.777935 3.326193 2.162294 1.082949 3.513376 12 H 2.731157 2.765545 2.141112 1.084575 2.883701 13 H 2.180193 3.445070 3.862065 3.316864 1.086892 14 H 2.154385 2.814113 3.308774 3.294233 1.081144 15 H 3.294030 3.308442 2.813914 2.154371 2.182306 16 H 3.316949 3.862062 3.445072 2.180240 2.190267 6 7 8 9 10 6 C 0.000000 7 H 3.513339 0.000000 8 H 2.883893 1.747487 0.000000 9 H 3.888772 2.452062 2.923263 0.000000 10 H 3.352994 4.247866 3.783630 2.481711 0.000000 11 H 2.182423 4.848122 3.785071 4.247841 2.452067 12 H 2.163365 3.785021 2.325220 3.783685 2.923288 13 H 2.190256 2.551727 2.438108 4.269253 4.895466 14 H 2.182303 2.430936 3.032299 3.416799 4.168833 15 H 1.081130 4.129249 3.812929 4.168416 3.416630 16 H 1.086888 4.209848 3.364903 4.895420 4.269236 11 12 13 14 15 11 H 0.000000 12 H 1.747435 0.000000 13 H 4.209742 3.364512 0.000000 14 H 4.129444 3.812860 1.749277 0.000000 15 H 2.430955 3.032127 2.893939 2.298210 0.000000 16 H 2.551673 2.438048 2.312483 2.893819 1.749274 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): 4.7303942 4.5452377 2.6853554 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 237.8402127334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719686848 A.U. after 9 cycles Convg = 0.3035D-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 -0.001435870 0.002852179 -0.002770398 2 6 -0.000866890 0.000746513 0.000721608 3 6 -0.000860966 -0.000749045 0.000720141 4 6 -0.001476465 -0.002849148 -0.002846202 5 6 0.000313843 -0.000526489 0.002483887 6 6 0.000332260 0.000511751 0.002484209 7 1 -0.000353911 -0.000100526 -0.000589390 8 1 0.000749462 0.000415722 0.001389059 9 1 -0.000168396 -0.000352587 0.000715094 10 1 -0.000175169 0.000356789 0.000715954 11 1 -0.000352628 0.000096593 -0.000587389 12 1 0.000774473 -0.000405013 0.001468418 13 1 0.002182201 -0.000427347 -0.000871507 14 1 -0.000417192 -0.000144819 -0.001077025 15 1 -0.000424483 0.000143790 -0.001087065 16 1 0.002179733 0.000431638 -0.000869396 ------------------------------------------------------------------- Cartesian Forces: Max 0.002852179 RMS 0.001250207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000949118 Magnitude of corrector gradient = 0.0069434662 Magnitude of analytic gradient = 0.0086616900 Magnitude of difference = 0.0059388941 Angle between gradients (degrees)= 43.0030 Pt 18 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 0.105236 1.350692 0.403552 2 6 0 1.242631 0.660386 -0.321363 3 6 0 1.243922 -0.657976 -0.321445 4 6 0 0.107791 -1.350574 0.403280 5 6 0 -1.253332 0.780552 -0.107567 6 6 0 -1.251785 -0.782888 -0.107851 7 1 0 0.133197 2.423371 0.260980 8 1 0 0.186616 1.162132 1.472467 9 1 0 1.988471 1.243048 -0.826834 10 1 0 1.990867 -1.239106 -0.827011 11 1 0 0.137784 -2.423171 0.260463 12 1 0 0.188900 -1.162144 1.472351 13 1 0 -2.052094 1.157155 0.515542 14 1 0 -1.418952 1.145510 -1.114282 15 1 0 -1.416526 -1.147789 -1.114747 16 1 0 -2.049946 -1.161281 0.514954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515154 0.000000 3 C 2.420118 1.318363 0.000000 4 C 2.701267 2.420110 1.515161 0.000000 5 C 1.559490 2.507984 2.889876 2.579790 0.000000 6 C 2.579767 2.889765 2.507944 1.559477 1.563441 7 H 1.082474 2.162888 3.326804 3.776712 2.181087 8 H 1.088466 2.141201 2.765648 2.731862 2.171535 9 H 2.252113 1.072974 2.103250 3.431766 3.352691 10 H 3.431755 2.103237 1.072956 2.252114 3.888630 11 H 3.776714 3.326790 2.162885 1.082478 3.512049 12 H 2.731973 2.765750 2.141253 1.088576 2.889678 13 H 2.168887 3.435463 3.854734 3.311557 1.080794 14 H 2.160802 2.819236 3.312408 3.296115 1.083559 15 H 3.295967 3.312110 2.819084 2.160803 2.181638 16 H 3.311680 3.854733 3.435469 2.168901 2.189256 6 7 8 9 10 6 C 0.000000 7 H 3.512023 0.000000 8 H 2.889551 1.749651 0.000000 9 H 3.888523 2.453273 2.922331 0.000000 10 H 3.352629 4.248341 3.782706 2.482155 0.000000 11 H 2.181075 4.846544 3.784935 4.248342 2.453267 12 H 2.171738 3.785028 2.324277 3.782811 2.922341 13 H 2.189264 2.538425 2.434657 4.258582 4.887745 14 H 2.181643 2.435865 3.044568 3.420917 4.170825 15 H 1.083574 4.128855 3.820927 4.170492 3.420740 16 H 1.080800 4.204800 3.364119 4.887741 4.258532 11 12 13 14 15 11 H 0.000000 12 H 1.749707 0.000000 13 H 4.204684 3.364028 0.000000 14 H 4.129023 3.821141 1.748523 0.000000 15 H 2.435915 3.044779 2.893882 2.293300 0.000000 16 H 2.538365 2.434962 2.318437 2.893760 1.748522 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): 4.7282198 4.5435693 2.6861960 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 237.8140324785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719681897 A.U. after 9 cycles Convg = 0.2998D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000459743 0.002059420 -0.001785560 2 6 -0.001138356 -0.000250436 0.000756648 3 6 -0.001160110 0.000258057 0.000750883 4 6 -0.000428367 -0.002057943 -0.001722726 5 6 0.003500688 -0.001298301 0.000562071 6 6 0.003480151 0.001303395 0.000566869 7 1 -0.000087945 0.000251548 -0.000618097 8 1 -0.000411337 0.000698862 -0.001171731 9 1 0.000187478 -0.000145851 0.000521011 10 1 0.000196884 0.000138401 0.000516425 11 1 -0.000088255 -0.000248948 -0.000618847 12 1 -0.000434427 -0.000705250 -0.001244870 13 1 -0.001886421 0.000311594 0.000939579 14 1 0.000302578 -0.000088548 0.000799655 15 1 0.000309613 0.000088927 0.000810230 16 1 -0.001882433 -0.000314929 0.000938459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500688 RMS 0.001152065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000725056 Magnitude of corrector gradient = 0.0064089588 Magnitude of analytic gradient = 0.0079817405 Magnitude of difference = 0.0050876769 Angle between gradients (degrees)= 39.5404 Pt 18 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 0.105656 1.350718 0.403492 2 6 0 1.243032 0.660147 -0.321310 3 6 0 1.244318 -0.657735 -0.321391 4 6 0 0.108228 -1.350604 0.403223 5 6 0 -1.252913 0.780887 -0.107116 6 6 0 -1.251365 -0.783220 -0.107394 7 1 0 0.134452 2.423642 0.261339 8 1 0 0.182652 1.160891 1.469944 9 1 0 1.986469 1.242178 -0.829054 10 1 0 1.988933 -1.238265 -0.829179 11 1 0 0.139041 -2.423439 0.260830 12 1 0 0.184674 -1.160839 1.469644 13 1 0 -2.061386 1.154970 0.513974 14 1 0 -1.416367 1.147561 -1.112193 15 1 0 -1.413882 -1.149854 -1.112626 16 1 0 -2.059216 -1.159119 0.513404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515206 0.000000 3 C 2.419895 1.317882 0.000000 4 C 2.701324 2.419886 1.515201 0.000000 5 C 1.559211 2.508027 2.889933 2.580001 0.000000 6 C 2.579962 2.889824 2.507983 1.559214 1.564108 7 H 1.082683 2.162948 3.326599 3.777003 2.181556 8 H 1.085948 2.140967 2.764673 2.729659 2.166188 9 H 2.251312 1.072037 2.101947 3.430571 3.350759 10 H 3.430604 2.101968 1.072061 2.251330 3.886891 11 H 3.777000 3.326587 2.162945 1.082682 3.512923 12 H 2.729623 2.764711 2.140973 1.085867 2.884984 13 H 2.178668 3.444086 3.861530 3.316232 1.085965 14 H 2.157575 2.816997 3.311149 3.295710 1.082288 15 H 3.295522 3.310811 2.816782 2.157525 2.182824 16 H 3.316328 3.861517 3.444068 2.178673 2.190615 6 7 8 9 10 6 C 0.000000 7 H 3.512893 0.000000 8 H 2.885129 1.748597 0.000000 9 H 3.886722 2.452505 2.923313 0.000000 10 H 3.350757 4.247104 3.782138 2.480445 0.000000 11 H 2.181544 4.847083 3.783025 4.247068 2.452521 12 H 2.166069 3.782992 2.321731 3.782191 2.923342 13 H 2.190620 2.548540 2.439184 4.265731 4.892517 14 H 2.182834 2.433108 3.037182 3.415907 4.167534 15 H 1.082277 4.129768 3.815511 4.167087 3.415744 16 H 1.085962 4.208550 3.365024 4.892442 4.265712 11 12 13 14 15 11 H 0.000000 12 H 1.748563 0.000000 13 H 4.208441 3.364679 0.000000 14 H 4.129955 3.815485 1.749435 0.000000 15 H 2.433098 3.037041 2.894357 2.297416 0.000000 16 H 2.548456 2.439147 2.314091 2.894235 1.749433 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): 4.7297013 4.5427604 2.6854774 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 237.8125443216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719682968 A.U. after 9 cycles Convg = 0.2512D-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 -0.001308322 0.002497107 -0.002373014 2 6 -0.001908442 -0.000056390 0.000963000 3 6 -0.001897539 0.000045490 0.000957135 4 6 -0.001319911 -0.002498315 -0.002419137 5 6 0.000771337 -0.000817330 0.001954913 6 6 0.000764624 0.000812118 0.001948288 7 1 -0.000146160 0.000084135 -0.000552967 8 1 0.000329743 0.000615951 0.000527629 9 1 0.000717441 0.000277493 0.000312985 10 1 0.000702844 -0.000266173 0.000317808 11 1 -0.000145077 -0.000085076 -0.000550915 12 1 0.000348608 -0.000609626 0.000582170 13 1 0.001568143 -0.000353058 -0.000576723 14 1 -0.000017884 -0.000212019 -0.000254044 15 1 -0.000024865 0.000210774 -0.000261543 16 1 0.001565461 0.000354918 -0.000575587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498315 RMS 0.001082996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000376015 Magnitude of corrector gradient = 0.0067919416 Magnitude of analytic gradient = 0.0075032193 Magnitude of difference = 0.0038220629 Angle between gradients (degrees)= 30.4990 Pt 18 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 0.105638 1.350566 0.403782 2 6 0 1.242662 0.660201 -0.321601 3 6 0 1.243954 -0.657792 -0.321683 4 6 0 0.108206 -1.350451 0.403517 5 6 0 -1.253730 0.780635 -0.107623 6 6 0 -1.252193 -0.782968 -0.107911 7 1 0 0.136087 2.423790 0.263611 8 1 0 0.184455 1.160200 1.471330 9 1 0 1.988429 1.243308 -0.828319 10 1 0 1.990800 -1.239358 -0.828508 11 1 0 0.140668 -2.423582 0.263089 12 1 0 0.186722 -1.160218 1.471201 13 1 0 -2.054764 1.156831 0.515086 14 1 0 -1.418200 1.146783 -1.113441 15 1 0 -1.415775 -1.149059 -1.113908 16 1 0 -2.052621 -1.160965 0.514495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515126 0.000000 3 C 2.419827 1.317993 0.000000 4 C 2.701019 2.419816 1.515129 0.000000 5 C 1.560205 2.508438 2.890210 2.580245 0.000000 6 C 2.580214 2.890104 2.508409 1.560218 1.563605 7 H 1.082767 2.162690 3.326572 3.776937 2.183887 8 H 1.087249 2.141122 2.764512 2.729361 2.169225 9 H 2.252661 1.073753 2.103593 3.432236 3.353366 10 H 3.432212 2.103566 1.073718 2.252640 3.889347 11 H 3.776933 3.326555 2.162687 1.082767 3.514084 12 H 2.729468 2.764610 2.141169 1.087337 2.886953 13 H 2.171926 3.437979 3.856757 3.313209 1.082103 14 H 2.159995 2.818503 3.312165 3.296553 1.082952 15 H 3.296394 3.311866 2.818355 2.160014 2.182336 16 H 3.313326 3.856759 3.437991 2.171957 2.189765 6 7 8 9 10 6 C 0.000000 7 H 3.514065 0.000000 8 H 2.886843 1.748595 0.000000 9 H 3.889269 2.452962 2.923972 0.000000 10 H 3.353290 4.248687 3.782858 2.482667 0.000000 11 H 2.183877 4.847375 3.782230 4.248703 2.452949 12 H 2.169420 3.782321 2.320419 3.782972 2.923974 13 H 2.189764 2.543276 2.434855 4.261412 4.890149 14 H 2.182336 2.437792 3.041336 3.419903 4.170868 15 H 1.082965 4.131717 3.817967 4.170562 3.419702 16 H 1.082107 4.207595 3.362715 4.890170 4.261345 11 12 13 14 15 11 H 0.000000 12 H 1.748641 0.000000 13 H 4.207468 3.362607 0.000000 14 H 4.131878 3.818167 1.748547 0.000000 15 H 2.437837 3.041531 2.894660 2.295844 0.000000 16 H 2.543212 2.435148 2.317797 2.894541 1.748546 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): 4.7285608 4.5415179 2.6856574 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 237.7924263958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719674301 A.U. after 8 cycles Convg = 0.8935D-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 -0.000849684 0.002189148 -0.002173009 2 6 -0.000805612 0.000490703 0.000522714 3 6 -0.000834053 -0.000475816 0.000520571 4 6 -0.000835186 -0.002184793 -0.002127539 5 6 0.003164933 -0.000882233 0.001048087 6 6 0.003157706 0.000884077 0.001057194 7 1 -0.000381147 0.000012323 -0.000730523 8 1 -0.000036516 0.000584811 -0.000352650 9 1 -0.000218255 -0.000450575 0.000811505 10 1 -0.000199082 0.000435666 0.000802574 11 1 -0.000379629 -0.000013807 -0.000730764 12 1 -0.000056306 -0.000588879 -0.000412464 13 1 -0.000995992 0.000108268 0.000555703 14 1 0.000127468 -0.000160036 0.000322069 15 1 0.000134222 0.000160229 0.000331175 16 1 -0.000992866 -0.000109086 0.000555358 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164933 RMS 0.001054743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000236617 Magnitude of corrector gradient = 0.0064252801 Magnitude of analytic gradient = 0.0073074737 Magnitude of difference = 0.0033234874 Angle between gradients (degrees)= 27.0433 Pt 18 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 0.105799 1.350291 0.403934 2 6 0 1.243184 0.660329 -0.321452 3 6 0 1.244474 -0.657917 -0.321532 4 6 0 0.108374 -1.350181 0.403665 5 6 0 -1.253399 0.780942 -0.107508 6 6 0 -1.251854 -0.783271 -0.107785 7 1 0 0.133789 2.423105 0.262916 8 1 0 0.184275 1.159137 1.470956 9 1 0 1.985299 1.242268 -0.830576 10 1 0 1.987811 -1.238369 -0.830673 11 1 0 0.138407 -2.422914 0.262419 12 1 0 0.186265 -1.159079 1.470636 13 1 0 -2.060156 1.155440 0.513981 14 1 0 -1.417035 1.147512 -1.112789 15 1 0 -1.414548 -1.149802 -1.113218 16 1 0 -2.057990 -1.159579 0.513410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515215 0.000000 3 C 2.419872 1.318247 0.000000 4 C 2.700473 2.419863 1.515210 0.000000 5 C 1.559856 2.508635 2.890586 2.580195 0.000000 6 C 2.580148 2.890476 2.508596 1.559869 1.564213 7 H 1.082405 2.163244 3.326845 3.775996 2.181331 8 H 1.086846 2.140753 2.763824 2.727920 2.168291 9 H 2.251267 1.071725 2.102059 3.430305 3.350345 10 H 3.430362 2.102101 1.071774 2.251305 3.886647 11 H 3.775998 3.326834 2.163238 1.082409 3.512644 12 H 2.727868 2.763856 2.140755 1.086745 2.885628 13 H 2.177485 3.443130 3.860949 3.315544 1.085059 14 H 2.158840 2.817859 3.311992 3.296206 1.082469 15 H 3.296008 3.311647 2.817643 2.158791 2.182932 16 H 3.315631 3.860934 3.443117 2.177500 2.190554 6 7 8 9 10 6 C 0.000000 7 H 3.512588 0.000000 8 H 2.885799 1.749150 0.000000 9 H 3.886437 2.453200 2.923636 0.000000 10 H 3.350390 4.247320 3.781306 2.480639 0.000000 11 H 2.181355 4.846022 3.780709 4.247259 2.453220 12 H 2.168141 3.780659 2.318217 3.781344 2.923675 13 H 2.190558 2.546253 2.439935 4.263928 4.891263 14 H 2.182942 2.434082 3.039747 3.415333 4.167132 15 H 1.082456 4.129982 3.816463 4.166635 3.415219 16 H 1.085056 4.207406 3.364682 4.891150 4.263950 11 12 13 14 15 11 H 0.000000 12 H 1.749103 0.000000 13 H 4.207325 3.364312 0.000000 14 H 4.130198 3.816414 1.749299 0.000000 15 H 2.434104 3.039571 2.894603 2.297315 0.000000 16 H 2.546208 2.439869 2.315020 2.894480 1.749295 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): 4.7297037 4.5406139 2.6856056 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 237.7937990605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719662727 A.U. after 8 cycles Convg = 0.8448D-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 -0.001294018 0.002187410 -0.002027288 2 6 -0.002164863 -0.000603986 0.000922852 3 6 -0.002141054 0.000583673 0.000913847 4 6 -0.001310479 -0.002190563 -0.002083690 5 6 0.001482812 -0.001050122 0.001897053 6 6 0.001479449 0.001041307 0.001889031 7 1 -0.000037928 0.000271984 -0.000572037 8 1 0.000040591 0.000740157 -0.000078029 9 1 0.000914387 0.000405161 0.000254695 10 1 0.000885113 -0.000383130 0.000265667 11 1 -0.000040289 -0.000268925 -0.000570877 12 1 0.000064177 -0.000731863 -0.000010357 13 1 0.000986840 -0.000232862 -0.000311494 14 1 0.000079554 -0.000169179 -0.000084898 15 1 0.000071144 0.000167979 -0.000094327 16 1 0.000984563 0.000232958 -0.000310148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190563 RMS 0.001052029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000169832 Magnitude of corrector gradient = 0.0066431370 Magnitude of analytic gradient = 0.0072886719 Magnitude of difference = 0.0029908193 Angle between gradients (degrees)= 24.2261 Pt 18 Step number 10 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105904 1.350228 0.404131 2 6 0 1.242881 0.660082 -0.321696 3 6 0 1.244173 -0.657672 -0.321778 4 6 0 0.108455 -1.350105 0.403862 5 6 0 -1.253945 0.780769 -0.107768 6 6 0 -1.252393 -0.783110 -0.108054 7 1 0 0.137098 2.423697 0.265187 8 1 0 0.183130 1.158546 1.470751 9 1 0 1.987760 1.243374 -0.829638 10 1 0 1.990073 -1.239407 -0.829861 11 1 0 0.141632 -2.423474 0.264642 12 1 0 0.185480 -1.158585 1.470679 13 1 0 -2.056218 1.156761 0.514679 14 1 0 -1.418419 1.147265 -1.113542 15 1 0 -1.415997 -1.149540 -1.114017 16 1 0 -2.054068 -1.160905 0.514087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515204 0.000000 3 C 2.419558 1.317754 0.000000 4 C 2.700333 2.419547 1.515213 0.000000 5 C 1.560613 2.508878 2.890589 2.580411 0.000000 6 C 2.580395 2.890474 2.508835 1.560593 1.563880 7 H 1.082874 2.162759 3.326406 3.776458 2.184790 8 H 1.086455 2.141122 2.763624 2.727114 2.167861 9 H 2.252773 1.073816 2.103526 3.432119 3.353170 10 H 3.432061 2.103470 1.073747 2.252735 3.889239 11 H 3.776448 3.326388 2.162762 1.082869 3.514755 12 H 2.727269 2.763739 2.141179 1.086605 2.885226 13 H 2.173573 3.439515 3.858031 3.313980 1.082798 14 H 2.160575 2.819022 3.312716 3.297077 1.083029 15 H 3.296937 3.312421 2.818879 2.160588 2.182863 16 H 3.314115 3.858031 3.439521 2.173581 2.190205 6 7 8 9 10 6 C 0.000000 7 H 3.514770 0.000000 8 H 2.885027 1.748174 0.000000 9 H 3.889205 2.452908 2.925008 0.000000 10 H 3.353029 4.248645 3.782597 2.482782 0.000000 11 H 2.184721 4.847174 3.779853 4.248695 2.452894 12 H 2.168146 3.779986 2.317132 3.782734 2.924992 13 H 2.190213 2.545193 2.434904 4.262446 4.891000 14 H 2.182870 2.439222 3.040338 3.419341 4.170671 15 H 1.083051 4.133078 3.816477 4.170428 3.419084 16 H 1.082807 4.208626 3.361564 4.891066 4.262328 11 12 13 14 15 11 H 0.000000 12 H 1.748255 0.000000 13 H 4.208462 3.361543 0.000000 14 H 4.133199 3.816757 1.748708 0.000000 15 H 2.439225 3.040636 2.895092 2.296807 0.000000 16 H 2.545075 2.435293 2.317667 2.894974 1.748710 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): 4.7292733 4.5396579 2.6855552 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 237.7801342758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719652474 A.U. after 8 cycles Convg = 0.9133D-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 -0.001131783 0.002312094 -0.002599570 2 6 -0.000893138 0.000822692 0.000498340 3 6 -0.000943255 -0.000795848 0.000498284 4 6 -0.001094856 -0.002306728 -0.002516583 5 6 0.002893317 -0.000764705 0.001090968 6 6 0.002869816 0.000775408 0.001100462 7 1 -0.000448830 -0.000071963 -0.000741495 8 1 0.000165085 0.000538492 0.000169818 9 1 -0.000233974 -0.000470490 0.000872083 10 1 -0.000195282 0.000441386 0.000855156 11 1 -0.000443057 0.000066871 -0.000740953 12 1 0.000130927 -0.000547916 0.000068171 13 1 -0.000518369 -0.000002471 0.000372318 14 1 0.000173457 -0.000225391 0.000343651 15 1 0.000184068 0.000225394 0.000358720 16 1 -0.000514126 0.000003174 0.000370630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893317 RMS 0.001073570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000142128 Magnitude of corrector gradient = 0.0067537901 Magnitude of analytic gradient = 0.0074379141 Magnitude of difference = 0.0028112390 Angle between gradients (degrees)= 22.1810 Pt 18 Step number 11 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105934 1.349987 0.404245 2 6 0 1.243316 0.660392 -0.321592 3 6 0 1.244606 -0.657981 -0.321670 4 6 0 0.108535 -1.349888 0.403983 5 6 0 -1.253873 0.780986 -0.107807 6 6 0 -1.252347 -0.783304 -0.108087 7 1 0 0.134427 2.422943 0.264484 8 1 0 0.185157 1.157974 1.471742 9 1 0 1.984873 1.242455 -0.831608 10 1 0 1.987460 -1.238581 -0.831658 11 1 0 0.139094 -2.422766 0.264012 12 1 0 0.187000 -1.157882 1.471319 13 1 0 -2.059537 1.155733 0.514023 14 1 0 -1.416955 1.147876 -1.112819 15 1 0 -1.414451 -1.150168 -1.113235 16 1 0 -2.057372 -1.159863 0.513453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515261 0.000000 3 C 2.419806 1.318374 0.000000 4 C 2.699876 2.419796 1.515245 0.000000 5 C 1.560459 2.509223 2.891152 2.580447 0.000000 6 C 2.580376 2.891051 2.509202 1.560523 1.564292 7 H 1.082396 2.163263 3.326885 3.775498 2.182200 8 H 1.087518 2.140872 2.763413 2.726784 2.169770 9 H 2.251512 1.071830 2.102305 3.430390 3.350570 10 H 3.430492 2.102384 1.071922 2.251568 3.887011 11 H 3.775503 3.326876 2.163249 1.082402 3.513209 12 H 2.726650 2.763413 2.140850 1.087303 2.885994 13 H 2.176936 3.442739 3.860738 3.315235 1.084528 14 H 2.159056 2.817929 3.312241 3.296458 1.082245 15 H 3.296223 3.311881 2.817695 2.159010 2.183123 16 H 3.315293 3.860721 3.442727 2.176980 2.190541 6 7 8 9 10 6 C 0.000000 7 H 3.513114 0.000000 8 H 2.886319 1.749340 0.000000 9 H 3.886744 2.453390 2.924300 0.000000 10 H 3.350698 4.247590 3.781193 2.481037 0.000000 11 H 2.182292 4.845711 3.779211 4.247485 2.453414 12 H 2.169458 3.779090 2.315857 3.781195 2.924358 13 H 2.190535 2.545892 2.440467 4.263273 4.890990 14 H 2.183126 2.435066 3.040858 3.414742 4.167045 15 H 1.082215 4.130890 3.816853 4.166457 3.414689 16 H 1.084515 4.207430 3.364465 4.890814 4.263353 11 12 13 14 15 11 H 0.000000 12 H 1.749233 0.000000 13 H 4.207391 3.363950 0.000000 14 H 4.131154 3.816669 1.749168 0.000000 15 H 2.435122 3.040497 2.895044 2.298045 0.000000 16 H 2.545900 2.440229 2.315598 2.894919 1.749158 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): 4.7296168 4.5386031 2.6854681 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 237.7726032938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719641283 A.U. after 8 cycles Convg = 0.8805D-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 -0.001226079 0.002061671 -0.001685429 2 6 -0.002192742 -0.000721334 0.000834037 3 6 -0.002139157 0.000685300 0.000823119 4 6 -0.001281411 -0.002065665 -0.001810836 5 6 0.002098204 -0.001146047 0.002075528 6 6 0.002121412 0.001126566 0.002066846 7 1 -0.000098596 0.000272318 -0.000628743 8 1 -0.000116792 0.000784191 -0.000531492 9 1 0.000872402 0.000366319 0.000319813 10 1 0.000818253 -0.000326191 0.000340911 11 1 -0.000104959 -0.000266866 -0.000627624 12 1 -0.000068362 -0.000766906 -0.000388403 13 1 0.000641917 -0.000160917 -0.000175861 14 1 0.000027886 -0.000127246 -0.000209860 15 1 0.000012439 0.000125773 -0.000230552 16 1 0.000635585 0.000159033 -0.000171457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192742 RMS 0.001071917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000122347 Magnitude of corrector gradient = 0.0068580916 Magnitude of analytic gradient = 0.0074264614 Magnitude of difference = 0.0026951873 Angle between gradients (degrees)= 21.2735 Pt 18 Step number 12 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106162 1.349912 0.404480 2 6 0 1.243117 0.660086 -0.321761 3 6 0 1.244411 -0.657677 -0.321842 4 6 0 0.108682 -1.349777 0.404203 5 6 0 -1.254147 0.780891 -0.107922 6 6 0 -1.252573 -0.783243 -0.108206 7 1 0 0.136927 2.423374 0.266136 8 1 0 0.182338 1.157057 1.470337 9 1 0 1.986998 1.243395 -0.830744 10 1 0 1.989225 -1.239399 -0.831022 11 1 0 0.141412 -2.423139 0.265563 12 1 0 0.184917 -1.157159 1.470428 13 1 0 -2.057216 1.156768 0.514328 14 1 0 -1.418944 1.147431 -1.113923 15 1 0 -1.416555 -1.149695 -1.114424 16 1 0 -2.055079 -1.160917 0.513729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515240 0.000000 3 C 2.419415 1.317764 0.000000 4 C 2.699690 2.419404 1.515264 0.000000 5 C 1.561019 2.509312 2.891026 2.580565 0.000000 6 C 2.580573 2.890895 2.509251 1.560942 1.564134 7 H 1.082778 2.162976 3.326427 3.775782 2.184664 8 H 1.085839 2.140991 2.762818 2.725120 2.167001 9 H 2.252703 1.073626 2.103447 3.431866 3.352820 10 H 3.431752 2.103347 1.073504 2.252644 3.888946 11 H 3.775772 3.326406 2.162986 1.082773 3.514667 12 H 2.725408 2.762989 2.141085 1.086163 2.884117 13 H 2.174759 3.440630 3.859033 3.314515 1.083236 14 H 2.161596 2.819857 3.313498 3.297634 1.083304 15 H 3.297540 3.313227 2.819753 2.161621 2.183250 16 H 3.314688 3.859040 3.440649 2.174747 2.190561 6 7 8 9 10 6 C 0.000000 7 H 3.514717 0.000000 8 H 2.883666 1.748062 0.000000 9 H 3.888978 2.453215 2.925615 0.000000 10 H 3.352581 4.248608 3.782075 2.482795 0.000000 11 H 2.184527 4.846515 3.777692 4.248711 2.453192 12 H 2.167551 3.777941 2.314217 3.782268 2.925571 13 H 2.190580 2.545615 2.435068 4.262909 4.891346 14 H 2.183265 2.439945 3.040164 3.419041 4.170445 15 H 1.083352 4.133531 3.815567 4.170315 3.418728 16 H 1.083262 4.208721 3.360675 4.891494 4.262735 11 12 13 14 15 11 H 0.000000 12 H 1.748228 0.000000 13 H 4.208513 3.360885 0.000000 14 H 4.133601 3.816068 1.748908 0.000000 15 H 2.439935 3.040761 2.895350 2.297127 0.000000 16 H 2.545459 2.435748 2.317686 2.895235 1.748920 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): 4.7298173 4.5378809 2.6854752 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 237.7677852803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719631246 A.U. after 8 cycles Convg = 0.7232D-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 -0.001473595 0.002308557 -0.003030638 2 6 -0.001090174 0.000756277 0.000531974 3 6 -0.001179222 -0.000709841 0.000532874 4 6 -0.001382829 -0.002302668 -0.002842089 5 6 0.002710312 -0.000767049 0.001013326 6 6 0.002650050 0.000789769 0.001026724 7 1 -0.000375633 -0.000010253 -0.000707234 8 1 0.000282407 0.000541146 0.000572625 9 1 -0.000118063 -0.000392017 0.000843456 10 1 -0.000048698 0.000340652 0.000814155 11 1 -0.000366711 0.000004326 -0.000707914 12 1 0.000210139 -0.000563612 0.000354146 13 1 -0.000209602 -0.000068491 0.000270811 14 1 0.000282663 -0.000276146 0.000515352 15 1 0.000305227 0.000276872 0.000548544 16 1 -0.000196270 0.000072477 0.000263889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030638 RMS 0.001109749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000111787 Magnitude of corrector gradient = 0.0070615740 Magnitude of analytic gradient = 0.0076885633 Magnitude of difference = 0.0026300068 Angle between gradients (degrees)= 19.9618 Pt 18 Step number 13 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106013 1.349732 0.404476 2 6 0 1.243425 0.660353 -0.321710 3 6 0 1.244713 -0.657941 -0.321788 4 6 0 0.108652 -1.349648 0.404226 5 6 0 -1.254275 0.781038 -0.108054 6 6 0 -1.252771 -0.783344 -0.108335 7 1 0 0.135595 2.422956 0.265947 8 1 0 0.185611 1.157135 1.472368 9 1 0 1.984691 1.242632 -0.832394 10 1 0 1.987385 -1.238795 -0.832376 11 1 0 0.140307 -2.422790 0.265500 12 1 0 0.187137 -1.156961 1.471715 13 1 0 -2.059150 1.155984 0.514052 14 1 0 -1.416786 1.148306 -1.112746 15 1 0 -1.414224 -1.150614 -1.113122 16 1 0 -2.056955 -1.160111 0.513495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515353 0.000000 3 C 2.419679 1.318294 0.000000 4 C 2.699381 2.419668 1.515318 0.000000 5 C 1.560924 2.509725 2.891588 2.580663 0.000000 6 C 2.580559 2.891502 2.509724 1.561054 1.564384 7 H 1.082532 2.163192 3.326785 3.775233 2.183463 8 H 1.088036 2.141140 2.763185 2.725951 2.170819 9 H 2.251832 1.072064 2.102489 3.430548 3.350915 10 H 3.430719 2.102622 1.072219 2.251912 3.887509 11 H 3.775237 3.326779 2.163172 1.082535 3.514103 12 H 2.725636 2.763105 2.141061 1.087576 2.886032 13 H 2.176575 3.442550 3.860630 3.315059 1.084170 14 H 2.159039 2.817899 3.312358 3.296655 1.081989 15 H 3.296354 3.311953 2.817602 2.158960 2.183352 16 H 3.315061 3.860591 3.442511 2.176630 2.190589 6 7 8 9 10 6 C 0.000000 7 H 3.513974 0.000000 8 H 2.886698 1.749359 0.000000 9 H 3.887158 2.453298 2.925052 0.000000 10 H 3.351161 4.247807 3.781365 2.481429 0.000000 11 H 2.183621 4.845749 3.778155 4.247640 2.453339 12 H 2.170134 3.777876 2.314097 3.781291 2.925137 13 H 2.190573 2.546307 2.440762 4.262989 4.891041 14 H 2.183349 2.436270 3.041474 3.414313 4.167161 15 H 1.081920 4.132090 3.817058 4.166420 3.414313 16 H 1.084130 4.207960 3.364249 4.890756 4.263126 11 12 13 14 15 11 H 0.000000 12 H 1.749135 0.000000 13 H 4.207971 3.363427 0.000000 14 H 4.132412 3.816577 1.749046 0.000000 15 H 2.436308 3.040687 2.895517 2.298921 0.000000 16 H 2.546335 2.440112 2.316096 2.895386 1.749021 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): 4.7296146 4.5369048 2.6853114 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 237.7548065590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719621131 A.U. after 8 cycles Convg = 0.8284D-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 -0.001101364 0.002056914 -0.001394169 2 6 -0.002154424 -0.000531678 0.000745190 3 6 -0.002053370 0.000471222 0.000733234 4 6 -0.001227051 -0.002061501 -0.001665602 5 6 0.002576805 -0.001178225 0.002259713 6 6 0.002647485 0.001147353 0.002244464 7 1 -0.000229498 0.000172172 -0.000696278 8 1 -0.000209231 0.000787650 -0.000883004 9 1 0.000757603 0.000275713 0.000421347 10 1 0.000666368 -0.000208600 0.000457478 11 1 -0.000237961 -0.000167564 -0.000692606 12 1 -0.000108175 -0.000753096 -0.000577391 13 1 0.000404782 -0.000119451 -0.000090907 14 1 -0.000041087 -0.000100896 -0.000367911 15 1 -0.000074063 0.000097619 -0.000415175 16 1 0.000383180 0.000112369 -0.000078383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647485 RMS 0.001104621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000110279 Magnitude of corrector gradient = 0.0071456068 Magnitude of analytic gradient = 0.0076530420 Magnitude of difference = 0.0026410912 Angle between gradients (degrees)= 20.1860 Pt 18 Step number 14 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106410 1.349666 0.404789 2 6 0 1.243330 0.660154 -0.321812 3 6 0 1.244630 -0.657745 -0.321893 4 6 0 0.108884 -1.349514 0.404498 5 6 0 -1.254363 0.780992 -0.108069 6 6 0 -1.252764 -0.783356 -0.108354 7 1 0 0.136523 2.423044 0.266850 8 1 0 0.181930 1.155805 1.470080 9 1 0 1.986292 1.243398 -0.831702 10 1 0 1.988401 -1.239359 -0.832054 11 1 0 0.140966 -2.422798 0.266249 12 1 0 0.184917 -1.156021 1.470470 13 1 0 -2.057970 1.156769 0.514068 14 1 0 -1.419292 1.147586 -1.114216 15 1 0 -1.416983 -1.149824 -1.114773 16 1 0 -2.055882 -1.160918 0.513448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515243 0.000000 3 C 2.419361 1.317900 0.000000 4 C 2.699181 2.419351 1.515291 0.000000 5 C 1.561447 2.509732 2.891479 2.580741 0.000000 6 C 2.580785 2.891327 2.509652 1.561294 1.564349 7 H 1.082625 2.163175 3.326527 3.775170 2.184369 8 H 1.085418 2.140821 2.762148 2.723495 2.166560 9 H 2.252589 1.073384 2.103405 3.431624 3.352508 10 H 3.431431 2.103242 1.073189 2.252505 3.888636 11 H 3.775165 3.326501 2.163191 1.082626 3.514445 12 H 2.724023 2.762427 2.140989 1.086055 2.883631 13 H 2.175705 3.441497 3.859852 3.314923 1.083535 14 H 2.162400 2.820469 3.314132 3.298079 1.083477 15 H 3.298066 3.313920 2.820458 2.162482 2.183563 16 H 3.315168 3.859891 3.441563 2.175695 2.190828 6 7 8 9 10 6 C 0.000000 7 H 3.514528 0.000000 8 H 2.882734 1.748061 0.000000 9 H 3.888759 2.453574 2.926020 0.000000 10 H 3.352138 4.248557 3.781530 2.482757 0.000000 11 H 2.184166 4.845844 3.775883 4.248730 2.453530 12 H 2.167600 3.776341 2.311828 3.781819 2.925939 13 H 2.190856 2.545657 2.435388 4.263175 4.891481 14 H 2.183581 2.440225 3.040159 3.418624 4.170070 15 H 1.083579 4.133721 3.814959 4.170122 3.418272 16 H 1.083600 4.208591 3.360083 4.891762 4.262951 11 12 13 14 15 11 H 0.000000 12 H 1.748372 0.000000 13 H 4.208329 3.360691 0.000000 14 H 4.133731 3.815847 1.749086 0.000000 15 H 2.440264 3.041315 2.895576 2.297412 0.000000 16 H 2.545504 2.436615 2.317688 2.895466 1.749119 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): 4.7300884 4.5362439 2.6853448 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 237.7539237614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719611554 A.U. after 8 cycles Convg = 0.5347D-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 -0.001787927 0.002239061 -0.003348300 2 6 -0.001295578 0.000503519 0.000570524 3 6 -0.001440905 -0.000428532 0.000571603 4 6 -0.001610884 -0.002232765 -0.002970418 5 6 0.002646565 -0.000810259 0.000995245 6 6 0.002526133 0.000844754 0.001018297 7 1 -0.000281980 0.000092086 -0.000671558 8 1 0.000346256 0.000562091 0.000848357 9 1 0.000023346 -0.000291749 0.000792798 10 1 0.000135452 0.000209104 0.000745951 11 1 -0.000272118 -0.000095515 -0.000676480 12 1 0.000206639 -0.000606665 0.000418554 13 1 0.000005617 -0.000107198 0.000199520 14 1 0.000355713 -0.000304399 0.000627667 15 1 0.000402283 0.000307952 0.000696783 16 1 0.000041388 0.000118514 0.000181456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348300 RMS 0.001146202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000111869 Magnitude of corrector gradient = 0.0073343479 Magnitude of analytic gradient = 0.0079411218 Magnitude of difference = 0.0026613880 Angle between gradients (degrees)= 19.5491 Pt 18 Step number 15 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106097 1.349495 0.404686 2 6 0 1.243538 0.660286 -0.321803 3 6 0 1.244820 -0.657874 -0.321882 4 6 0 0.108788 -1.349429 0.404452 5 6 0 -1.254590 0.781095 -0.108253 6 6 0 -1.253113 -0.783386 -0.108532 7 1 0 0.136540 2.422952 0.267141 8 1 0 0.185709 1.156369 1.472750 9 1 0 1.984586 1.242800 -0.833020 10 1 0 1.987408 -1.239011 -0.832921 11 1 0 0.141287 -2.422796 0.266716 12 1 0 0.186760 -1.156069 1.471741 13 1 0 -2.058916 1.156229 0.514033 14 1 0 -1.416935 1.148579 -1.112844 15 1 0 -1.414268 -1.150917 -1.113151 16 1 0 -2.056655 -1.160356 0.513500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515443 0.000000 3 C 2.419529 1.318160 0.000000 4 C 2.698925 2.419516 1.515381 0.000000 5 C 1.561298 2.510147 2.891940 2.580852 0.000000 6 C 2.580702 2.891874 2.510168 1.561516 1.564482 7 H 1.082661 2.163167 3.326668 3.774981 2.184458 8 H 1.088300 2.141383 2.762950 2.725106 2.171373 9 H 2.252115 1.072295 2.102635 3.430686 3.351226 10 H 3.430942 2.102835 1.072529 2.252221 3.887997 11 H 3.774977 3.326666 2.163142 1.082656 3.514825 12 H 2.724512 2.762739 2.141208 1.087462 2.885563 13 H 2.176371 3.442497 3.860621 3.315007 1.083931 14 H 2.159373 2.818207 3.312678 3.296978 1.081944 15 H 3.296574 3.312192 2.817791 2.159219 2.183572 16 H 3.314919 3.860536 3.442396 2.176416 2.190689 6 7 8 9 10 6 C 0.000000 7 H 3.514665 0.000000 8 H 2.886747 1.749326 0.000000 9 H 3.887545 2.453241 2.925749 0.000000 10 H 3.351613 4.248038 3.781546 2.481812 0.000000 11 H 2.184681 4.845751 3.777157 4.247795 2.453306 12 H 2.170112 3.776636 2.312439 3.781359 2.925864 13 H 2.190665 2.546678 2.440794 4.262858 4.891237 14 H 2.183568 2.437554 3.042010 3.414312 4.167553 15 H 1.081809 4.133129 3.817117 4.166600 3.414336 16 H 1.083840 4.208431 3.363862 4.890798 4.263037 11 12 13 14 15 11 H 0.000000 12 H 1.748928 0.000000 13 H 4.208501 3.362586 0.000000 14 H 4.133517 3.816192 1.748979 0.000000 15 H 2.437511 3.040556 2.895898 2.299498 0.000000 16 H 2.546686 2.439498 2.316586 2.895759 1.748927 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): 4.7297589 4.5354067 2.6851808 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 237.7407135197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719603006 A.U. after 8 cycles Convg = 0.7388D-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 -0.001048041 0.002090028 -0.001283457 2 6 -0.002106937 -0.000269444 0.000674647 3 6 -0.001944358 0.000177607 0.000663055 4 6 -0.001275481 -0.002094669 -0.001780455 5 6 0.002884182 -0.001182813 0.002304798 6 6 0.003027298 0.001141265 0.002279767 7 1 -0.000328781 0.000078658 -0.000742485 8 1 -0.000246463 0.000779421 -0.001066603 9 1 0.000642466 0.000183768 0.000516162 10 1 0.000505332 -0.000082757 0.000571206 11 1 -0.000337002 -0.000078122 -0.000733239 12 1 -0.000065946 -0.000719058 -0.000510425 13 1 0.000247724 -0.000099338 -0.000024650 14 1 -0.000044457 -0.000101248 -0.000389262 15 1 -0.000106646 0.000093753 -0.000481190 16 1 0.000197109 0.000082948 0.000002132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027298 RMS 0.001136114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000108956 Magnitude of corrector gradient = 0.0074472214 Magnitude of analytic gradient = 0.0078712259 Magnitude of difference = 0.0025989207 Angle between gradients (degrees)= 19.2792 Pt 18 Step number 16 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106592 1.349480 0.405025 2 6 0 1.243502 0.660216 -0.321861 3 6 0 1.244811 -0.657808 -0.321940 4 6 0 0.109008 -1.349308 0.404716 5 6 0 -1.254607 0.781073 -0.108216 6 6 0 -1.252978 -0.783454 -0.108503 7 1 0 0.136456 2.422833 0.267552 8 1 0 0.181903 1.154881 1.470092 9 1 0 1.985676 1.243378 -0.832557 10 1 0 1.987661 -1.239290 -0.832986 11 1 0 0.140869 -2.422576 0.266931 12 1 0 0.185414 -1.155239 1.470876 13 1 0 -2.058521 1.156744 0.513906 14 1 0 -1.419200 1.147884 -1.114230 15 1 0 -1.417011 -1.150086 -1.114867 16 1 0 -2.056513 -1.160891 0.513256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515259 0.000000 3 C 2.419343 1.318025 0.000000 4 C 2.698789 2.419334 1.515338 0.000000 5 C 1.561847 2.510140 2.891911 2.580905 0.000000 6 C 2.580997 2.891733 2.510038 1.561598 1.564528 7 H 1.082533 2.163278 3.326604 3.774733 2.184407 8 H 1.085315 2.140743 2.761700 2.722371 2.166645 9 H 2.252514 1.073177 2.103359 3.431435 3.352287 10 H 3.431155 2.103128 1.072901 2.252409 3.888376 11 H 3.774738 3.326573 2.163299 1.082545 3.514464 12 H 2.723209 2.762125 2.141015 1.086369 2.883834 13 H 2.176400 3.442151 3.860471 3.315178 1.083717 14 H 2.162595 2.820576 3.314393 3.298270 1.083376 15 H 3.298374 3.314270 2.820703 2.162766 2.183827 16 H 3.315523 3.860564 3.442293 2.176411 2.191005 6 7 8 9 10 6 C 0.000000 7 H 3.514572 0.000000 8 H 2.882358 1.748104 0.000000 9 H 3.888596 2.453766 2.926366 0.000000 10 H 3.351776 4.248445 3.781135 2.482669 0.000000 11 H 2.184143 4.845411 3.774583 4.248694 2.453696 12 H 2.168325 3.775312 2.310123 3.781548 2.926250 13 H 2.191041 2.545898 2.435938 4.263331 4.891492 14 H 2.183846 2.440263 3.040115 3.417841 4.169460 15 H 1.083557 4.134017 3.814632 4.169730 3.417486 16 H 1.083841 4.208629 3.359887 4.891933 4.263081 11 12 13 14 15 11 H 0.000000 12 H 1.748602 0.000000 13 H 4.208307 3.360997 0.000000 14 H 4.133957 3.816010 1.749182 0.000000 15 H 2.440407 3.042016 2.895843 2.297971 0.000000 16 H 2.545783 2.437889 2.317636 2.895742 1.749247 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): 4.7301372 4.5348066 2.6851817 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 237.7393386510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719595110 A.U. after 8 cycles Convg = 0.8208D-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 -0.001962750 0.002165612 -0.003420006 2 6 -0.001481085 0.000268967 0.000594646 3 6 -0.001691071 -0.000161785 0.000594292 4 6 -0.001673166 -0.002159607 -0.002788894 5 6 0.002730118 -0.000870827 0.001138809 6 6 0.002526159 0.000915504 0.001171122 7 1 -0.000243979 0.000152527 -0.000661955 8 1 0.000352575 0.000585905 0.000912277 9 1 0.000145780 -0.000202549 0.000752148 10 1 0.000304136 0.000085268 0.000685783 11 1 -0.000235680 -0.000150589 -0.000673837 12 1 0.000125460 -0.000659434 0.000202649 13 1 0.000137546 -0.000124031 0.000142730 14 1 0.000338903 -0.000301217 0.000560647 15 1 0.000418890 0.000310093 0.000681680 16 1 0.000208164 0.000146162 0.000107909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003420006 RMS 0.001162510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000097837 Magnitude of corrector gradient = 0.0075729322 Magnitude of analytic gradient = 0.0080541083 Magnitude of difference = 0.0024470655 Angle between gradients (degrees)= 17.6721 Pt 18 Step number 17 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106221 1.349304 0.404892 2 6 0 1.243642 0.660245 -0.321872 3 6 0 1.244917 -0.657832 -0.321951 4 6 0 0.108976 -1.349261 0.404681 5 6 0 -1.254811 0.781152 -0.108397 6 6 0 -1.253368 -0.783425 -0.108674 7 1 0 0.137019 2.422883 0.268044 8 1 0 0.185527 1.155575 1.472838 9 1 0 1.984444 1.242938 -0.833584 10 1 0 1.987397 -1.239201 -0.833402 11 1 0 0.141798 -2.422737 0.267636 12 1 0 0.186010 -1.155126 1.471396 13 1 0 -2.058861 1.156458 0.513953 14 1 0 -1.417481 1.148662 -1.113176 15 1 0 -1.414677 -1.151038 -1.113395 16 1 0 -2.056509 -1.160589 0.513451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515492 0.000000 3 C 2.419406 1.318078 0.000000 4 C 2.698566 2.419392 1.515397 0.000000 5 C 1.561624 2.510469 2.892217 2.581050 0.000000 6 C 2.580845 2.892178 2.510515 1.561949 1.564577 7 H 1.082704 2.163217 3.326611 3.774722 2.184990 8 H 1.088269 2.141482 2.762612 2.724156 2.171421 9 H 2.252301 1.072459 2.102759 3.430769 3.351405 10 H 3.431116 2.103029 1.072776 2.252427 3.888364 11 H 3.774706 3.326614 2.163186 1.082687 3.515227 12 H 2.723228 2.762239 2.141186 1.086970 2.884594 13 H 2.176388 3.442580 3.860743 3.315130 1.083823 14 H 2.160198 2.818916 3.313279 3.297510 1.082177 15 H 3.296974 3.312690 2.818346 2.159946 2.183789 16 H 3.314928 3.860595 3.442393 2.176408 2.190838 6 7 8 9 10 6 C 0.000000 7 H 3.515040 0.000000 8 H 2.886403 1.749272 0.000000 9 H 3.887810 2.453331 2.926315 0.000000 10 H 3.351943 4.248287 3.781592 2.482141 0.000000 11 H 2.185279 4.845623 3.776076 4.247965 2.453422 12 H 2.169468 3.775263 2.310702 3.781271 2.926458 13 H 2.190806 2.546801 2.440644 4.262823 4.891499 14 H 2.183785 2.438828 3.042557 3.414697 4.168136 15 H 1.081954 4.133890 3.817030 4.166946 3.414715 16 H 1.083664 4.208689 3.363297 4.890884 4.263023 11 12 13 14 15 11 H 0.000000 12 H 1.748666 0.000000 13 H 4.208826 3.361483 0.000000 14 H 4.134354 3.815578 1.748994 0.000000 15 H 2.438664 3.040290 2.896166 2.299701 0.000000 16 H 2.546762 2.438561 2.317049 2.896016 1.748904 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): 4.7299169 4.5341245 2.6850639 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 237.7292823855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719588079 A.U. after 8 cycles Convg = 0.8859D-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 -0.001119236 0.002098717 -0.001383629 2 6 -0.002072689 -0.000091977 0.000623050 3 6 -0.001843051 -0.000033058 0.000613715 4 6 -0.001470412 -0.002103212 -0.002159416 5 6 0.003004545 -0.001156977 0.002180019 6 6 0.003242285 0.001105598 0.002146729 7 1 -0.000363293 0.000044391 -0.000760045 8 1 -0.000235191 0.000773336 -0.001054320 9 1 0.000562175 0.000116519 0.000585235 10 1 0.000377622 0.000020168 0.000660020 11 1 -0.000369458 -0.000050029 -0.000743088 12 1 0.000040478 -0.000681069 -0.000191323 13 1 0.000181125 -0.000101318 0.000023164 14 1 0.000036911 -0.000135308 -0.000229625 15 1 -0.000062288 0.000121536 -0.000379764 16 1 0.000090476 0.000072684 0.000069279 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242285 RMS 0.001154403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000082157 Magnitude of corrector gradient = 0.0076737520 Magnitude of analytic gradient = 0.0079979383 Magnitude of difference = 0.0022265096 Angle between gradients (degrees)= 16.1638 Pt 18 Step number 18 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106710 1.349330 0.405194 2 6 0 1.243636 0.660246 -0.321909 3 6 0 1.244953 -0.657838 -0.321986 4 6 0 0.109057 -1.349135 0.404861 5 6 0 -1.254869 0.781133 -0.108363 6 6 0 -1.253201 -0.783532 -0.108650 7 1 0 0.136760 2.422740 0.268303 8 1 0 0.182048 1.154189 1.470261 9 1 0 1.985201 1.243364 -0.833295 10 1 0 1.987051 -1.239223 -0.833810 11 1 0 0.141137 -2.422472 0.267662 12 1 0 0.186176 -1.154713 1.471516 13 1 0 -2.058842 1.156723 0.513832 14 1 0 -1.418828 1.148269 -1.114028 15 1 0 -1.416786 -1.150429 -1.114763 16 1 0 -2.056936 -1.160865 0.513149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515293 0.000000 3 C 2.419320 1.318085 0.000000 4 C 2.698465 2.419313 1.515407 0.000000 5 C 1.562205 2.510526 2.892297 2.581033 0.000000 6 C 2.581181 2.892088 2.510396 1.561841 1.564666 7 H 1.082521 2.163310 3.326634 3.774447 2.184807 8 H 1.085414 2.140752 2.761405 2.721586 2.167015 9 H 2.252512 1.073062 2.103324 3.431326 3.352199 10 H 3.430949 2.103019 1.072698 2.252387 3.888207 11 H 3.774465 3.326597 2.163337 1.082546 3.514727 12 H 2.722790 2.762005 2.141155 1.086969 2.884463 13 H 2.176813 3.442574 3.860866 3.315265 1.083774 14 H 2.162343 2.820343 3.314375 3.298254 1.083067 15 H 3.298501 3.314364 2.820638 2.162623 2.184031 16 H 3.315735 3.861029 3.442813 2.176855 2.191105 6 7 8 9 10 6 C 0.000000 7 H 3.514864 0.000000 8 H 2.882302 1.748135 0.000000 9 H 3.888530 2.453809 2.926719 0.000000 10 H 3.351529 4.248317 3.780899 2.482587 0.000000 11 H 2.184471 4.845213 3.773648 4.248650 2.453715 12 H 2.169449 3.774696 2.308905 3.781457 2.926572 13 H 2.191149 2.546321 2.436463 4.263396 4.891415 14 H 2.184050 2.440280 3.039965 3.416909 4.168770 15 H 1.083345 4.134479 3.814431 4.169291 3.416566 16 H 1.083976 4.208856 3.359849 4.892045 4.263129 11 12 13 14 15 11 H 0.000000 12 H 1.748859 0.000000 13 H 4.208461 3.361548 0.000000 14 H 4.134338 3.816386 1.749177 0.000000 15 H 2.440556 3.042753 2.896120 2.298700 0.000000 16 H 2.546261 2.439275 2.317589 2.896029 1.749285 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): 4.7301106 4.5335737 2.6850252 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 237.7258691849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719581113 A.U. after 8 cycles Convg = 0.9925D-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 -0.002018497 0.002113707 -0.003327764 2 6 -0.001615856 0.000148719 0.000595563 3 6 -0.001897673 -0.000006225 0.000592585 4 6 -0.001594983 -0.002107666 -0.002393100 5 6 0.002932716 -0.000932025 0.001386512 6 6 0.002624103 0.000987384 0.001427190 7 1 -0.000263221 0.000157552 -0.000677551 8 1 0.000329518 0.000603411 0.000842340 9 1 0.000218838 -0.000149071 0.000739029 10 1 0.000427562 -0.000006321 0.000651357 11 1 -0.000257099 -0.000149118 -0.000697912 12 1 -0.000000857 -0.000712057 -0.000200870 13 1 0.000182712 -0.000122562 0.000109891 14 1 0.000256972 -0.000273266 0.000356808 15 1 0.000377553 0.000289332 0.000542496 16 1 0.000298213 0.000158206 0.000053426 ------------------------------------------------------------------- Cartesian Forces: Max 0.003327764 RMS 0.001169103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000068680 Magnitude of corrector gradient = 0.0077579893 Magnitude of analytic gradient = 0.0080997844 Magnitude of difference = 0.0020435944 Angle between gradients (degrees)= 14.6023 Pt 18 Step number 19 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106359 1.349143 0.405091 2 6 0 1.243742 0.660233 -0.321925 3 6 0 1.245010 -0.657821 -0.322004 4 6 0 0.109190 -1.349126 0.404906 5 6 0 -1.254970 0.781213 -0.108505 6 6 0 -1.253568 -0.783464 -0.108782 7 1 0 0.137184 2.422762 0.268726 8 1 0 0.185341 1.154825 1.472844 9 1 0 1.984216 1.243030 -0.834135 10 1 0 1.987327 -1.239356 -0.833854 11 1 0 0.142006 -2.422630 0.268340 12 1 0 0.185142 -1.154200 1.470878 13 1 0 -2.058974 1.156644 0.513835 14 1 0 -1.418164 1.148657 -1.113606 15 1 0 -1.415196 -1.151078 -1.113717 16 1 0 -2.056508 -1.160779 0.513368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515516 0.000000 3 C 2.419317 1.318055 0.000000 4 C 2.698271 2.419301 1.515384 0.000000 5 C 1.561904 2.510726 2.892455 2.581253 0.000000 6 C 2.580985 2.892448 2.510805 1.562357 1.564678 7 H 1.082683 2.163295 3.326594 3.774449 2.185195 8 H 1.088160 2.141502 2.762256 2.723245 2.171347 9 H 2.252396 1.072526 2.102841 3.430775 3.351439 10 H 3.431232 2.103195 1.072944 2.252549 3.888614 11 H 3.774420 3.326602 2.163256 1.082653 3.515418 12 H 2.721918 2.761693 2.141060 1.086306 2.883435 13 H 2.176591 3.442797 3.860987 3.315371 1.083826 14 H 2.161205 2.819762 3.313983 3.298122 1.082532 15 H 3.297426 3.313267 2.819009 2.160832 2.184004 16 H 3.315031 3.860758 3.442504 2.176577 2.191010 6 7 8 9 10 6 C 0.000000 7 H 3.515194 0.000000 8 H 2.885995 1.749252 0.000000 9 H 3.887939 2.453487 2.926753 0.000000 10 H 3.352159 4.248508 3.781549 2.482388 0.000000 11 H 2.185569 4.845394 3.775035 4.248088 2.453606 12 H 2.168561 3.773875 2.309026 3.781067 2.926928 13 H 2.190970 2.546810 2.440625 4.262848 4.891792 14 H 2.184000 2.439937 3.043187 3.415142 4.168721 15 H 1.082201 4.134412 3.816963 4.167245 3.415155 16 H 1.083582 4.208789 3.362812 4.890963 4.263072 11 12 13 14 15 11 H 0.000000 12 H 1.748391 0.000000 13 H 4.209012 3.360356 0.000000 14 H 4.134972 3.814878 1.749076 0.000000 15 H 2.439632 3.039938 2.896370 2.299737 0.000000 16 H 2.546717 2.437594 2.317425 2.896209 1.748937 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): 4.7300459 4.5329926 2.6849527 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 237.7191806159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.719574256 A.U. after 8 cycles Convg = 0.9865D-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 -0.001241645 0.002084151 -0.001539941 2 6 -0.002079855 -0.000026809 0.000591582 3 6 -0.001770474 -0.000138200 0.000584617 4 6 -0.001738974 -0.002090703 -0.002653999 5 6 0.003005423 -0.001127997 0.001999944 6 6 0.003358939 0.001064908 0.001957346 7 1 -0.000356431 0.000054720 -0.000760231 8 1 -0.000218094 0.000776507 -0.000989754 9 1 0.000533545 0.000088460 0.000622259 10 1 0.000291661 0.000091506 0.000721185 11 1 -0.000361042 -0.000067130 -0.000734395 12 1 0.000170940 -0.000643978 0.000245049 13 1 0.000189627 -0.000117628 0.000045131 14 1 0.000155673 -0.000183268 0.000008671 15 1 0.000011676 0.000161510 -0.000213117 16 1 0.000049031 0.000073951 0.000115651 ------------------------------------------------------------------- Cartesian Forces: Max 0.003358939 RMS 0.001176436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000063199 Magnitude of corrector gradient = 0.0078570683 Magnitude of analytic gradient = 0.0081505887 Magnitude of difference = 0.0019752909 Angle between gradients (degrees)= 14.0205 Pt 18 Step number 20 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Tue Dec 13 11:06:22 2011. Job cpu time: 0 days 0 hours 3 minutes 4.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1