Entering Link 1 = C:\G09W\l1.exe PID= 2528. 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 22-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\chairirc2.chk --------------------------------------------------------------- # irc=(forward,maxpoints=100,calcfc) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=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=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=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=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=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(Iso=12) 0.74709 -1.19835 -0.23675 H(Iso=1) 1.22379 -2.10506 0.11832 H(Iso=1) 0.76842 -1.21325 -1.32013 C(Iso=12) 1.46678 0.01758 0.28742 C(Iso=12) 1.47238 1.18252 -0.32588 H(Iso=1) 1.93045 -0.08088 1.25348 H(Iso=1) 1.93976 2.04894 0.10345 H(Iso=1) 1.00662 1.32033 -1.28203 C(Iso=12) -0.74753 -1.1981 0.23673 H(Iso=1) -1.22453 -2.10464 -0.11839 H(Iso=1) -0.76887 -1.21305 1.32011 C(Iso=12) -1.46681 0.01809 -0.28739 C(Iso=12) -1.47191 1.18305 0.32588 H(Iso=1) -1.93062 -0.08022 -1.2534 H(Iso=1) -1.93901 2.04963 -0.10343 H(Iso=1) -1.00606 1.32071 1.28197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian 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 0.747091 -1.198350 -0.236752 2 1 0 1.223794 -2.105059 0.118324 3 1 0 0.768421 -1.213254 -1.320134 4 6 0 1.466779 0.017578 0.287415 5 6 0 1.472382 1.182517 -0.325879 6 1 0 1.930450 -0.080875 1.253476 7 1 0 1.939763 2.048945 0.103454 8 1 0 1.006616 1.320331 -1.282026 9 6 0 -0.747529 -1.198103 0.236727 10 1 0 -1.224530 -2.104636 -0.118391 11 1 0 -0.768875 -1.213048 1.320111 12 6 0 -1.466811 0.018090 -0.287393 13 6 0 -1.471912 1.183046 0.325885 14 1 0 -1.930616 -0.080216 -1.253404 15 1 0 -1.939013 2.049632 -0.103428 16 1 0 -1.006061 1.320713 1.281968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084180 0.000000 3 H 1.083695 1.752667 0.000000 4 C 1.507044 2.143181 2.141697 0.000000 5 C 2.490485 3.326750 2.687717 1.316527 0.000000 6 H 2.206778 2.425955 3.042378 1.076084 2.073728 7 H 3.476079 4.215280 3.747077 2.093802 1.073997 8 H 2.739289 3.706945 2.545043 2.090947 1.072449 9 C 1.567824 2.173178 2.173051 2.526580 3.303313 10 H 2.173167 2.459740 2.492108 3.451321 4.256966 11 H 2.173060 2.492129 3.055188 2.753007 3.670319 12 C 2.526588 3.451336 2.753003 2.989373 3.161680 13 C 3.303268 4.256941 3.670249 3.161598 3.015570 14 H 3.074722 3.991482 2.927974 3.731753 3.746357 15 H 4.216909 5.226278 4.411010 3.985150 3.526896 16 H 3.424285 4.249969 4.042365 2.966856 2.957525 6 7 8 9 10 6 H 0.000000 7 H 2.420489 0.000000 8 H 3.040660 1.822415 0.000000 9 C 3.074663 4.216944 3.424346 0.000000 10 H 3.991432 5.226299 4.249995 1.084178 0.000000 11 H 2.927902 4.411073 4.042461 1.083698 1.752667 12 C 3.731682 3.985207 2.966980 1.507047 2.143181 13 C 3.746197 3.526866 2.957588 2.490492 3.326775 14 H 4.603507 4.621063 3.254180 2.206774 2.425920 15 H 4.620930 3.884290 3.255412 3.476079 4.215288 16 H 3.253976 3.255318 3.259591 2.739306 3.706986 11 12 13 14 15 11 H 0.000000 12 C 2.141701 0.000000 13 C 2.687752 1.316533 0.000000 14 H 3.042356 1.076084 2.073739 0.000000 15 H 3.747101 2.093797 1.073995 2.420490 0.000000 16 H 2.545123 2.090935 1.072410 3.040643 1.822373 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): 4.6938869 3.2749421 2.1924384 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2231875790 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) = -231.684112304 A.U. after 11 cycles Convg = 0.4429D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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= 4.98D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.37D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.19D-05 9.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.25D-07 5.56D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.91D-10 4.83D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.44D-12 3.25D-07. Inverted reduced A of dimension 223 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 -- -11.16641 -11.16630 -11.16311 -11.16298 -11.15237 Alpha occ. eigenvalues -- -11.15197 -1.09932 -1.03964 -0.97366 -0.86470 Alpha occ. eigenvalues -- -0.75580 -0.74717 -0.65535 -0.63525 -0.59999 Alpha occ. eigenvalues -- -0.57582 -0.55366 -0.51750 -0.51239 -0.46646 Alpha occ. eigenvalues -- -0.46360 -0.36299 -0.34216 Alpha virt. eigenvalues -- 0.18517 0.19458 0.29106 0.29328 0.31443 Alpha virt. eigenvalues -- 0.32929 0.33172 0.36370 0.36435 0.37604 Alpha virt. eigenvalues -- 0.38528 0.39023 0.44615 0.50438 0.52878 Alpha virt. eigenvalues -- 0.58768 0.59856 0.86595 0.87403 0.92707 Alpha virt. eigenvalues -- 0.93282 0.96701 1.02798 1.04623 1.04666 Alpha virt. eigenvalues -- 1.07429 1.08689 1.11807 1.13731 1.18305 Alpha virt. eigenvalues -- 1.19985 1.23762 1.29875 1.31663 1.34572 Alpha virt. eigenvalues -- 1.35059 1.37536 1.39588 1.40937 1.45371 Alpha virt. eigenvalues -- 1.45402 1.52833 1.57561 1.62082 1.68999 Alpha virt. eigenvalues -- 1.76198 1.83633 1.97744 2.14863 2.35459 Alpha virt. eigenvalues -- 2.53742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449152 0.387824 0.391715 0.281931 -0.088828 -0.038076 2 H 0.387824 0.500637 -0.023549 -0.042830 0.002692 -0.001987 3 H 0.391715 -0.023549 0.496617 -0.047774 0.000388 0.002075 4 C 0.281931 -0.042830 -0.047774 5.304151 0.538288 0.402561 5 C -0.088828 0.002692 0.000388 0.538288 5.197882 -0.042368 6 H -0.038076 -0.001987 0.002075 0.402561 -0.042368 0.459643 7 H 0.002585 -0.000054 0.000021 -0.050801 0.395386 -0.002196 8 H -0.002113 0.000034 0.001796 -0.053565 0.400111 0.002280 9 C 0.242246 -0.040553 -0.042414 -0.094011 -0.000608 0.001154 10 H -0.040554 -0.001164 -0.001312 0.003860 -0.000046 -0.000042 11 H -0.042414 -0.001312 0.002857 -0.001494 0.000324 0.000689 12 C -0.094009 0.003860 -0.001493 -0.010889 -0.005141 0.000087 13 C -0.000608 -0.000046 0.000324 -0.005144 -0.008220 -0.000018 14 H 0.001155 -0.000042 0.000689 0.000087 -0.000018 0.000003 15 H -0.000057 0.000001 0.000000 0.000070 0.000412 0.000000 16 H -0.000025 -0.000001 0.000024 0.000800 0.000589 0.000091 7 8 9 10 11 12 1 C 0.002585 -0.002113 0.242246 -0.040554 -0.042414 -0.094009 2 H -0.000054 0.000034 -0.040553 -0.001164 -0.001312 0.003860 3 H 0.000021 0.001796 -0.042414 -0.001312 0.002857 -0.001493 4 C -0.050801 -0.053565 -0.094011 0.003860 -0.001494 -0.010889 5 C 0.395386 0.400111 -0.000608 -0.000046 0.000324 -0.005141 6 H -0.002196 0.002280 0.001154 -0.000042 0.000689 0.000087 7 H 0.471850 -0.021969 -0.000057 0.000001 0.000000 0.000070 8 H -0.021969 0.463154 -0.000025 -0.000001 0.000024 0.000800 9 C -0.000057 -0.000025 5.449161 0.387824 0.391714 0.281929 10 H 0.000001 -0.000001 0.387824 0.500637 -0.023549 -0.042829 11 H 0.000000 0.000024 0.391714 -0.023549 0.496619 -0.047773 12 C 0.000070 0.000800 0.281929 -0.042829 -0.047773 5.304142 13 C 0.000412 0.000589 -0.088829 0.002693 0.000387 0.538294 14 H 0.000000 0.000091 -0.038077 -0.001988 0.002075 0.402563 15 H -0.000006 0.000050 0.002585 -0.000054 0.000021 -0.050801 16 H 0.000050 0.000073 -0.002113 0.000034 0.001795 -0.053562 13 14 15 16 1 C -0.000608 0.001155 -0.000057 -0.000025 2 H -0.000046 -0.000042 0.000001 -0.000001 3 H 0.000324 0.000689 0.000000 0.000024 4 C -0.005144 0.000087 0.000070 0.000800 5 C -0.008220 -0.000018 0.000412 0.000589 6 H -0.000018 0.000003 0.000000 0.000091 7 H 0.000412 0.000000 -0.000006 0.000050 8 H 0.000589 0.000091 0.000050 0.000073 9 C -0.088829 -0.038077 0.002585 -0.002113 10 H 0.002693 -0.001988 -0.000054 0.000034 11 H 0.000387 0.002075 0.000021 0.001795 12 C 0.538294 0.402563 -0.050801 -0.053562 13 C 5.197878 -0.042367 0.395385 0.400113 14 H -0.042367 0.459641 -0.002196 0.002280 15 H 0.395385 -0.002196 0.471853 -0.021971 16 H 0.400113 0.002280 -0.021971 0.463144 Mulliken atomic charges: 1 1 C -0.449924 2 H 0.216490 3 H 0.220037 4 C -0.225241 5 C -0.390843 6 H 0.216104 7 H 0.204707 8 H 0.208672 9 C -0.449926 10 H 0.216490 11 H 0.220036 12 C -0.225247 13 C -0.390843 14 H 0.216104 15 H 0.204705 16 H 0.208680 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013397 4 C -0.009137 5 C 0.022536 9 C -0.013401 12 C -0.009142 13 C 0.022542 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.959574 2 H 0.508483 3 H 0.396407 4 C -0.478272 5 C -0.849869 6 H 0.494390 7 H 0.565426 8 H 0.323018 9 C -0.959589 10 H 0.508481 11 H 0.396412 12 C -0.478297 13 C -0.849877 14 H 0.494412 15 H 0.565424 16 H 0.323026 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.054684 2 H 0.000000 3 H 0.000000 4 C 0.016118 5 C 0.038575 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.054696 10 H 0.000000 11 H 0.000000 12 C 0.016115 13 C 0.038572 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 623.4676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.1876 Z= 0.0000 Tot= 0.1876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3637 YY= -36.6913 ZZ= -37.4486 XY= 0.0011 XZ= 2.4544 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5292 YY= 2.1433 ZZ= 1.3860 XY= 0.0011 XZ= 2.4544 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 2.5932 ZZZ= 0.0002 XYY= 0.0002 XXY= 1.1461 XXZ= -0.0004 XZZ= 0.0002 YZZ= 0.2118 YYZ= 0.0002 XYZ= -0.0453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -482.8146 YYYY= -307.4648 ZZZZ= -89.7674 XXXY= 0.0209 XXXZ= 24.1318 YYYX= 0.0060 YYYZ= -0.0025 ZZZX= 8.9060 ZZZY= -0.0024 XXYY= -117.8504 XXZZ= -88.3070 YYZZ= -68.8748 XXYZ= -0.0026 YYXZ= 4.6260 ZZXY= 0.0031 N-N= 2.262231875790D+02 E-N=-9.908726635176D+02 KE= 2.313152350032D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.390 0.006 62.382 6.480 -0.001 45.951 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 -0.001141763 0.001295031 -0.000989011 2 1 0.000139385 -0.000119122 -0.000270133 3 1 -0.000099626 0.000250888 -0.000191846 4 6 0.002098236 -0.000211059 -0.000341153 5 6 0.007027550 -0.000826302 -0.000149156 6 1 0.000126559 -0.000203031 0.000025801 7 1 0.000732028 -0.000288361 -0.000026027 8 1 0.000696653 0.000101396 0.000010292 9 6 0.001141771 0.001293629 0.000992388 10 1 -0.000141452 -0.000120159 0.000270354 11 1 0.000100847 0.000250532 0.000190052 12 6 -0.002094689 -0.000206141 0.000344585 13 6 -0.007044772 -0.000833614 0.000121836 14 1 -0.000125832 -0.000200684 -0.000026208 15 1 -0.000733160 -0.000286157 0.000024312 16 1 -0.000681738 0.000103155 0.000013914 ------------------------------------------------------------------- Cartesian Forces: Max 0.007044772 RMS 0.001582600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: NO IMAGINARY FREQUENCIES AT TS! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1447 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 0.744990 -1.196892 -0.242993 2 1 0 1.223419 -2.106694 0.101857 3 1 0 0.757484 -1.204075 -1.326636 4 6 0 1.469995 0.014098 0.285260 5 6 0 1.473899 1.184291 -0.318128 6 1 0 1.939665 -0.093103 1.247576 7 1 0 1.945654 2.045968 0.116076 8 1 0 1.002980 1.331288 -1.270365 9 6 0 -0.745427 -1.196650 0.242965 10 1 0 -1.224152 -2.106275 -0.101932 11 1 0 -0.757934 -1.203884 1.326612 12 6 0 -1.470034 0.014606 -0.285232 13 6 0 -1.473419 1.184821 0.318132 14 1 0 -1.939862 -0.092449 -1.247486 15 1 0 -1.944904 2.046655 -0.116047 16 1 0 -1.002391 1.331676 1.270293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084230 0.000000 3 H 1.083740 1.752829 0.000000 4 C 1.507043 2.142940 2.142388 0.000000 5 C 2.491382 3.327117 2.689727 1.316604 0.000000 6 H 2.206217 2.424918 3.042758 1.076166 2.073669 7 H 3.476588 4.215023 3.749125 2.093650 1.074045 8 H 2.741122 3.708276 2.547842 2.091188 1.072440 9 C 1.567641 2.173579 2.173119 2.525034 3.302895 10 H 2.173567 2.456040 2.498149 3.450265 4.260757 11 H 2.173128 2.498169 3.055522 2.744369 3.659184 12 C 2.525043 3.450281 2.744366 2.994868 3.167963 13 C 3.302840 4.260725 3.659101 3.167864 3.015213 14 H 3.072008 3.985506 2.918502 3.740026 3.761321 15 H 4.215713 5.228389 4.397234 3.994230 3.531674 16 H 3.425935 4.259326 4.033762 2.969680 2.945644 6 7 8 9 10 6 H 0.000000 7 H 2.419907 0.000000 8 H 3.040772 1.822531 0.000000 9 C 3.071934 4.215755 3.426014 0.000000 10 H 3.985445 5.228415 4.259366 1.084228 0.000000 11 H 2.918411 4.397308 4.033882 1.083742 1.752828 12 C 3.739940 3.994296 2.969838 1.507047 2.142941 13 C 3.761130 3.531637 2.945731 2.491390 3.327146 14 H 4.612599 4.639975 3.269231 2.206214 2.424878 15 H 4.639818 3.897476 3.245646 3.476587 4.215034 16 H 3.268976 3.245520 3.236736 2.741143 3.708327 11 12 13 14 15 11 H 0.000000 12 C 2.142393 0.000000 13 C 2.689770 1.316610 0.000000 14 H 3.042733 1.076165 2.073680 0.000000 15 H 3.749155 2.093644 1.074042 2.419906 0.000000 16 H 2.547940 2.091178 1.072402 3.040756 1.822489 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): 4.6982057 3.2708737 2.1892580 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1909138587 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) = -231.684266340 A.U. after 10 cycles Convg = 0.1757D-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 -0.001095436 0.001246227 -0.000881716 2 1 0.000116905 -0.000079934 -0.000256736 3 1 -0.000080689 0.000240476 -0.000129220 4 6 0.002049065 -0.000110246 -0.000301359 5 6 0.007007318 -0.000891156 -0.000262532 6 1 0.000090250 -0.000177974 -0.000008936 7 1 0.000711631 -0.000303159 -0.000054001 8 1 0.000725122 0.000075153 0.000035634 9 6 0.001095480 0.001244938 0.000885143 10 1 -0.000118981 -0.000081022 0.000256966 11 1 0.000081903 0.000240154 0.000127471 12 6 -0.002045376 -0.000105221 0.000304677 13 6 -0.007024692 -0.000898529 0.000235248 14 1 -0.000089405 -0.000175606 0.000008629 15 1 -0.000712753 -0.000300979 0.000052298 16 1 -0.000710342 0.000076879 -0.000011564 ------------------------------------------------------------------- Cartesian Forces: Max 0.007024692 RMS 0.001571138 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 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 0.745275 -1.196539 -0.240795 2 1 0 1.223717 -2.105622 0.106840 3 1 0 0.761448 -1.205906 -1.324483 4 6 0 1.470228 0.015484 0.286137 5 6 0 1.479519 1.182716 -0.322252 6 1 0 1.936105 -0.088994 1.250573 7 1 0 1.951356 2.045166 0.109830 8 1 0 1.012130 1.326744 -1.276621 9 6 0 -0.745712 -1.196296 0.240770 10 1 0 -1.224460 -2.105201 -0.106906 11 1 0 -0.761891 -1.205708 1.324458 12 6 0 -1.470260 0.015996 -0.286111 13 6 0 -1.479049 1.183246 0.322254 14 1 0 -1.936278 -0.088325 -1.250496 15 1 0 -1.950606 2.045860 -0.109805 16 1 0 -1.011528 1.327125 1.276579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084522 0.000000 3 H 1.083849 1.752674 0.000000 4 C 1.507386 2.142896 2.142022 0.000000 5 C 2.491306 3.326067 2.688049 1.316303 0.000000 6 H 2.206561 2.425368 3.042733 1.076148 2.073523 7 H 3.476524 4.214084 3.747346 2.093365 1.073845 8 H 2.740639 3.706733 2.545476 2.090805 1.072388 9 C 1.566827 2.173352 2.172934 2.526036 3.305805 10 H 2.173349 2.457490 2.497010 3.451540 4.262427 11 H 2.172935 2.497013 3.055724 2.748049 3.666080 12 C 2.526042 3.451548 2.748051 2.995653 3.172340 13 C 3.305755 4.262393 3.666008 3.172256 3.027955 14 H 3.072191 3.987156 2.920991 3.738489 3.760965 15 H 4.218778 5.230493 4.405073 3.997662 3.543432 16 H 3.428944 4.260088 4.040447 2.976658 2.963517 6 7 8 9 10 6 H 0.000000 7 H 2.419952 0.000000 8 H 3.040519 1.822229 0.000000 9 C 3.072127 4.218814 3.429025 0.000000 10 H 3.987106 5.230519 4.260143 1.084522 0.000000 11 H 2.920906 4.405135 4.040554 1.083850 1.752672 12 C 3.738415 3.997719 2.976816 1.507390 2.142897 13 C 3.760804 3.543403 2.963607 2.491313 3.326091 14 H 4.609848 4.638531 3.270507 2.206563 2.425339 15 H 4.638400 3.908139 3.264414 3.476528 4.214096 16 H 3.270261 3.264287 3.257917 2.740659 3.706782 11 12 13 14 15 11 H 0.000000 12 C 2.142026 0.000000 13 C 2.688090 1.316305 0.000000 14 H 3.042715 1.076148 2.073522 0.000000 15 H 3.747379 2.093363 1.073845 2.419944 0.000000 16 H 2.545555 2.090812 1.072387 3.040521 1.822227 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): 4.7012105 3.2586919 2.1858170 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1023235531 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) = -231.684439936 A.U. after 9 cycles Convg = 0.6597D-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 -0.000664194 0.001160789 -0.001023617 2 1 -0.000031637 0.000037505 -0.000287567 3 1 -0.000158958 0.000251745 -0.000087658 4 6 0.001912202 -0.000494343 -0.000181476 5 6 0.006757664 -0.000658008 -0.000288722 6 1 0.000085019 -0.000180750 0.000007782 7 1 0.000789328 -0.000201537 0.000006491 8 1 0.000648519 0.000083076 -0.000050176 9 6 0.000663733 0.001160269 0.001024148 10 1 0.000031238 0.000037562 0.000287876 11 1 0.000159356 0.000251787 0.000087688 12 6 -0.001910408 -0.000493243 0.000181150 13 6 -0.006760162 -0.000656237 0.000288755 14 1 -0.000084499 -0.000180297 -0.000008153 15 1 -0.000789288 -0.000201118 -0.000006451 16 1 -0.000647911 0.000082800 0.000049929 ------------------------------------------------------------------- Cartesian Forces: Max 0.006760162 RMS 0.001503863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000914 Magnitude of corrector gradient = 0.0104112598 Magnitude of analytic gradient = 0.0104190654 Magnitude of difference = 0.0000271646 Angle between gradients (degrees)= 0.1431 Pt 1 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 0.745638 -1.196878 -0.240031 2 1 0 1.223691 -2.105514 0.109051 3 1 0 0.762761 -1.207309 -1.323656 4 6 0 1.469566 0.015873 0.286382 5 6 0 1.478152 1.182687 -0.322943 6 1 0 1.935005 -0.087449 1.251140 7 1 0 1.949145 2.045891 0.108609 8 1 0 1.011073 1.325522 -1.277659 9 6 0 -0.746075 -1.196634 0.240006 10 1 0 -1.224433 -2.105093 -0.109118 11 1 0 -0.763206 -1.207109 1.323631 12 6 0 -1.469598 0.016385 -0.286357 13 6 0 -1.477681 1.183216 0.322945 14 1 0 -1.935177 -0.086782 -1.251063 15 1 0 -1.948395 2.046584 -0.108583 16 1 0 -1.010481 1.325903 1.277615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084441 0.000000 3 H 1.083810 1.752678 0.000000 4 C 1.507299 2.142938 2.141955 0.000000 5 C 2.491140 3.326204 2.687990 1.316360 0.000000 6 H 2.206585 2.425473 3.042666 1.076135 2.073570 7 H 3.476425 4.214314 3.747292 2.093459 1.073868 8 H 2.740370 3.706775 2.545389 2.090842 1.072403 9 C 1.567049 2.173290 2.172956 2.526142 3.305339 10 H 2.173285 2.457826 2.496008 3.451456 4.261359 11 H 2.172959 2.496015 3.055601 2.748971 3.666880 12 C 2.526148 3.451465 2.748971 2.994448 3.170304 13 C 3.305289 4.261327 3.666808 3.170220 3.025578 14 H 3.072664 3.987936 2.922279 3.737185 3.758161 15 H 4.218429 5.229667 4.406199 3.995278 3.540268 16 H 3.428064 4.258132 4.040811 2.974786 2.962362 6 7 8 9 10 6 H 0.000000 7 H 2.420065 0.000000 8 H 3.040553 1.822265 0.000000 9 C 3.072601 4.218465 3.428140 0.000000 10 H 3.987886 5.229691 4.258179 1.084440 0.000000 11 H 2.922197 4.406261 4.040915 1.083811 1.752676 12 C 3.737111 3.995335 2.974937 1.507302 2.142939 13 C 3.758000 3.540238 2.962445 2.491147 3.326228 14 H 4.608614 4.635187 3.267368 2.206586 2.425443 15 H 4.635056 3.903588 3.262686 3.476428 4.214326 16 H 3.267132 3.262567 3.258236 2.740390 3.706823 11 12 13 14 15 11 H 0.000000 12 C 2.141959 0.000000 13 C 2.688030 1.316362 0.000000 14 H 3.042647 1.076135 2.073572 0.000000 15 H 3.747323 2.093456 1.073868 2.420060 0.000000 16 H 2.545469 2.090845 1.072394 3.040552 1.822254 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): 4.6998084 3.2617971 2.1870844 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1255332902 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) = -231.684378419 A.U. after 8 cycles Convg = 0.2526D-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 -0.000779615 0.001188182 -0.001008799 2 1 0.000010169 0.000001026 -0.000284726 3 1 -0.000144020 0.000251101 -0.000112287 4 6 0.001951944 -0.000417396 -0.000218485 5 6 0.006807820 -0.000709922 -0.000259350 6 1 0.000094167 -0.000185454 0.000010442 7 1 0.000778455 -0.000215211 0.000002989 8 1 0.000659825 0.000086390 -0.000036337 9 6 0.000779264 0.001187407 0.001009927 10 1 -0.000010969 0.000000849 0.000285031 11 1 0.000144614 0.000251050 0.000111960 12 6 -0.001949726 -0.000415419 0.000219003 13 6 -0.006813562 -0.000710170 0.000253586 14 1 -0.000093563 -0.000184509 -0.000010763 15 1 -0.000778649 -0.000214435 -0.000003326 16 1 -0.000656153 0.000086509 0.000041135 ------------------------------------------------------------------- Cartesian Forces: Max 0.006813562 RMS 0.001518425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002496 Magnitude of corrector gradient = 0.0104270231 Magnitude of analytic gradient = 0.0105199576 Magnitude of difference = 0.0001964992 Angle between gradients (degrees)= 0.9472 Pt 1 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 0.745898 -1.197159 -0.239404 2 1 0 1.223771 -2.105448 0.110809 3 1 0 0.763868 -1.208444 -1.323006 4 6 0 1.469040 0.016210 0.286574 5 6 0 1.477048 1.182650 -0.323496 6 1 0 1.934156 -0.086204 1.251580 7 1 0 1.947324 2.046460 0.107630 8 1 0 1.010222 1.324546 -1.278474 9 6 0 -0.746335 -1.196914 0.239379 10 1 0 -1.224512 -2.105027 -0.110876 11 1 0 -0.764314 -1.208243 1.322981 12 6 0 -1.469072 0.016721 -0.286549 13 6 0 -1.476577 1.183179 0.323498 14 1 0 -1.934326 -0.085538 -1.251505 15 1 0 -1.946575 2.047153 -0.107604 16 1 0 -1.009634 1.324927 1.278431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084436 0.000000 3 H 1.083810 1.752699 0.000000 4 C 1.507266 2.143008 2.141913 0.000000 5 C 2.491012 3.326313 2.687932 1.316370 0.000000 6 H 2.206629 2.425562 3.042613 1.076132 2.073596 7 H 3.476338 4.214485 3.747224 2.093489 1.073871 8 H 2.740170 3.706828 2.545332 2.090845 1.072401 9 C 1.567160 2.173311 2.172991 2.526219 3.304933 10 H 2.173305 2.458298 2.495350 3.451497 4.260569 11 H 2.172995 2.495359 3.055583 2.749781 3.667555 12 C 2.526226 3.451507 2.749781 2.993488 3.168655 13 C 3.304884 4.260538 3.667483 3.168571 3.023657 14 H 3.073052 3.988673 2.923402 3.736166 3.755925 15 H 4.218096 5.229043 4.407109 3.993311 3.537678 16 H 3.427336 4.256631 4.041133 2.973272 2.961418 6 7 8 9 10 6 H 0.000000 7 H 2.420135 0.000000 8 H 3.040566 1.822253 0.000000 9 C 3.072989 4.218132 3.427409 0.000000 10 H 3.988623 5.229066 4.256676 1.084435 0.000000 11 H 2.923322 4.407171 4.041234 1.083811 1.752697 12 C 3.736093 3.993367 2.973419 1.507269 2.143009 13 C 3.755765 3.537648 2.961498 2.491019 3.326337 14 H 4.607666 4.632480 3.264878 2.206629 2.425532 15 H 4.632350 3.899843 3.261249 3.476341 4.214497 16 H 3.264645 3.261133 3.258463 2.740190 3.706876 11 12 13 14 15 11 H 0.000000 12 C 2.141917 0.000000 13 C 2.687971 1.316373 0.000000 14 H 3.042593 1.076132 2.073599 0.000000 15 H 3.747255 2.093486 1.073870 2.420130 0.000000 16 H 2.545412 2.090848 1.072392 3.040566 1.822241 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): 4.6986983 3.2643128 2.1881094 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1444355696 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) = -231.684328363 A.U. after 7 cycles Convg = 0.4850D-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 -0.000814259 0.001186831 -0.001013619 2 1 0.000015810 0.000003323 -0.000288910 3 1 -0.000141596 0.000251865 -0.000112391 4 6 0.001974972 -0.000408455 -0.000225747 5 6 0.006847279 -0.000719314 -0.000249744 6 1 0.000097616 -0.000186742 0.000008438 7 1 0.000779087 -0.000216494 0.000004430 8 1 0.000662335 0.000087799 -0.000034483 9 6 0.000813849 0.001185888 0.001014773 10 1 -0.000016688 0.000003156 0.000289244 11 1 0.000142251 0.000251782 0.000112066 12 6 -0.001972600 -0.000406392 0.000226470 13 6 -0.006853430 -0.000719670 0.000243628 14 1 -0.000096976 -0.000185675 -0.000008766 15 1 -0.000779254 -0.000215742 -0.000004772 16 1 -0.000658397 0.000087840 0.000039381 ------------------------------------------------------------------- Cartesian Forces: Max 0.006853430 RMS 0.001528082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001591 Magnitude of corrector gradient = 0.0104971994 Magnitude of analytic gradient = 0.0105868593 Magnitude of difference = 0.0001849889 Angle between gradients (degrees)= 0.8794 Pt 1 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 0.746110 -1.197385 -0.238898 2 1 0 1.223826 -2.105397 0.112234 3 1 0 0.764756 -1.209361 -1.322480 4 6 0 1.468614 0.016480 0.286729 5 6 0 1.476158 1.182622 -0.323943 6 1 0 1.933468 -0.085196 1.251938 7 1 0 1.945859 2.046920 0.106835 8 1 0 1.009536 1.323755 -1.279133 9 6 0 -0.746548 -1.197140 0.238873 10 1 0 -1.224566 -2.104976 -0.112300 11 1 0 -0.765203 -1.209159 1.322455 12 6 0 -1.468645 0.016991 -0.286705 13 6 0 -1.475687 1.183151 0.323946 14 1 0 -1.933637 -0.084531 -1.251863 15 1 0 -1.945109 2.047612 -0.106810 16 1 0 -1.008950 1.324136 1.279092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084432 0.000000 3 H 1.083809 1.752721 0.000000 4 C 1.507236 2.143066 2.141881 0.000000 5 C 2.490910 3.326408 2.687889 1.316383 0.000000 6 H 2.206666 2.425640 3.042575 1.076130 2.073619 7 H 3.476268 4.214629 3.747173 2.093517 1.073872 8 H 2.740005 3.706873 2.545284 2.090848 1.072400 9 C 1.567257 2.173325 2.173019 2.526282 3.304610 10 H 2.173319 2.458666 2.494808 3.451524 4.259930 11 H 2.173023 2.494818 3.055562 2.750429 3.668098 12 C 2.526289 3.451534 2.750428 2.992711 3.167325 13 C 3.304562 4.259900 3.668027 3.167241 3.022110 14 H 3.073367 3.989265 2.924304 3.735342 3.754119 15 H 4.217832 5.228538 4.407845 3.991726 3.535593 16 H 3.426747 4.255414 4.041388 2.972048 2.960660 6 7 8 9 10 6 H 0.000000 7 H 2.420193 0.000000 8 H 3.040578 1.822245 0.000000 9 C 3.073305 4.217867 3.426818 0.000000 10 H 3.989215 5.228561 4.255456 1.084431 0.000000 11 H 2.924225 4.407906 4.041486 1.083810 1.752719 12 C 3.735269 3.991782 2.972192 1.507239 2.143067 13 C 3.753960 3.535564 2.960737 2.490917 3.326432 14 H 4.606899 4.630294 3.262863 2.206666 2.425610 15 H 4.630164 3.896829 3.260097 3.476270 4.214641 16 H 3.262633 3.259984 3.258650 2.740025 3.706922 11 12 13 14 15 11 H 0.000000 12 C 2.141885 0.000000 13 C 2.687928 1.316386 0.000000 14 H 3.042555 1.076130 2.073623 0.000000 15 H 3.747203 2.093513 1.073871 2.420188 0.000000 16 H 2.545364 2.090852 1.072391 3.040579 1.822233 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): 4.6977953 3.2663406 2.1889353 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1595362844 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) = -231.684287740 A.U. after 7 cycles Convg = 0.3906D-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 -0.000846205 0.001185278 -0.001015863 2 1 0.000021387 0.000005610 -0.000293062 3 1 -0.000138407 0.000252349 -0.000112663 4 6 0.001995504 -0.000395144 -0.000233953 5 6 0.006878381 -0.000733292 -0.000240334 6 1 0.000100213 -0.000188307 0.000006392 7 1 0.000779427 -0.000217059 0.000005959 8 1 0.000664842 0.000089436 -0.000032666 9 6 0.000845754 0.001184173 0.001017048 10 1 -0.000022340 0.000005456 0.000293424 11 1 0.000139129 0.000252248 0.000112331 12 6 -0.001992943 -0.000392993 0.000234871 13 6 -0.006884724 -0.000733753 0.000234223 14 1 -0.000099556 -0.000187118 -0.000006731 15 1 -0.000779618 -0.000216246 -0.000006345 16 1 -0.000660843 0.000089361 0.000037366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006884724 RMS 0.001535962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001026 Magnitude of corrector gradient = 0.0105630097 Magnitude of analytic gradient = 0.0106414557 Magnitude of difference = 0.0001703022 Angle between gradients (degrees)= 0.8169 Pt 1 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 0.746286 -1.197566 -0.238489 2 1 0 1.223861 -2.105356 0.113388 3 1 0 0.765470 -1.210101 -1.322053 4 6 0 1.468269 0.016696 0.286856 5 6 0 1.475440 1.182600 -0.324307 6 1 0 1.932907 -0.084380 1.252229 7 1 0 1.944679 2.047292 0.106191 8 1 0 1.008983 1.323113 -1.279668 9 6 0 -0.746723 -1.197321 0.238464 10 1 0 -1.224601 -2.104934 -0.113455 11 1 0 -0.765918 -1.209899 1.322028 12 6 0 -1.468300 0.017208 -0.286832 13 6 0 -1.474969 1.183129 0.324310 14 1 0 -1.933075 -0.083715 -1.252155 15 1 0 -1.943930 2.047983 -0.106166 16 1 0 -1.008400 1.323494 1.279628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084425 0.000000 3 H 1.083806 1.752739 0.000000 4 C 1.507210 2.143112 2.141856 0.000000 5 C 2.490827 3.326487 2.687856 1.316397 0.000000 6 H 2.206693 2.425706 3.042546 1.076128 2.073639 7 H 3.476213 4.214749 3.747135 2.093544 1.073875 8 H 2.739870 3.706909 2.545244 2.090853 1.072400 9 C 1.567341 2.173332 2.173041 2.526335 3.304352 10 H 2.173325 2.458948 2.494357 3.451537 4.259408 11 H 2.173045 2.494368 3.055538 2.750946 3.668535 12 C 2.526342 3.451548 2.750945 2.992082 3.166251 13 C 3.304304 4.259378 3.668464 3.166168 3.020864 14 H 3.073622 3.989735 2.925026 3.734672 3.752656 15 H 4.217625 5.228128 4.408440 3.990450 3.533916 16 H 3.426273 4.254423 4.041592 2.971061 2.960053 6 7 8 9 10 6 H 0.000000 7 H 2.420241 0.000000 8 H 3.040588 1.822243 0.000000 9 C 3.073560 4.217660 3.426341 0.000000 10 H 3.989685 5.228151 4.254463 1.084424 0.000000 11 H 2.924948 4.408502 4.041688 1.083807 1.752738 12 C 3.734600 3.990506 2.971202 1.507213 2.143114 13 C 3.752497 3.533886 2.960128 2.490834 3.326512 14 H 4.606273 4.628528 3.261231 2.206693 2.425675 15 H 4.628398 3.894403 3.259177 3.476215 4.214761 16 H 3.261004 3.259067 3.258808 2.739892 3.706959 11 12 13 14 15 11 H 0.000000 12 C 2.141860 0.000000 13 C 2.687895 1.316400 0.000000 14 H 3.042526 1.076127 2.073643 0.000000 15 H 3.747165 2.093541 1.073874 2.420237 0.000000 16 H 2.545324 2.090858 1.072391 3.040590 1.822230 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): 4.6970631 3.2679772 2.1896020 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1716705833 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) = -231.684254773 A.U. after 7 cycles Convg = 0.4681D-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 -0.000877232 0.001185440 -0.001016563 2 1 0.000028037 0.000005611 -0.000296159 3 1 -0.000134833 0.000252614 -0.000113912 4 6 0.002013026 -0.000379773 -0.000242744 5 6 0.006903767 -0.000747210 -0.000230934 6 1 0.000102637 -0.000189817 0.000005061 7 1 0.000778404 -0.000218874 0.000006516 8 1 0.000667526 0.000090956 -0.000030591 9 6 0.000876748 0.001184191 0.001017812 10 1 -0.000029063 0.000005460 0.000296539 11 1 0.000135609 0.000252483 0.000113564 12 6 -0.002010313 -0.000377503 0.000243871 13 6 -0.006910531 -0.000747858 0.000224350 14 1 -0.000101948 -0.000188493 -0.000005392 15 1 -0.000778600 -0.000218039 -0.000006948 16 1 -0.000663233 0.000090812 0.000035531 ------------------------------------------------------------------- Cartesian Forces: Max 0.006910531 RMS 0.001542619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000645 Magnitude of corrector gradient = 0.0106201957 Magnitude of analytic gradient = 0.0106875798 Magnitude of difference = 0.0001560351 Angle between gradients (degrees)= 0.7569 Pt 1 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04076 NET REACTION COORDINATE UP TO THIS POINT = 0.04076 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744963 -1.195518 -0.240188 2 1 0 1.223918 -2.104996 0.107361 3 1 0 0.762523 -1.204848 -1.324139 4 6 0 1.471660 0.016012 0.286535 5 6 0 1.487519 1.181301 -0.324925 6 1 0 1.934754 -0.088119 1.252462 7 1 0 1.961327 2.042889 0.106128 8 1 0 1.023010 1.324825 -1.280747 9 6 0 -0.745401 -1.195274 0.240165 10 1 0 -1.224672 -2.104575 -0.107420 11 1 0 -0.762959 -1.204647 1.324111 12 6 0 -1.471688 0.016527 -0.286510 13 6 0 -1.487057 1.181832 0.324923 14 1 0 -1.934909 -0.087434 -1.252394 15 1 0 -1.960579 2.043594 -0.106107 16 1 0 -1.022378 1.325202 1.280752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085052 0.000000 3 H 1.084133 1.752810 0.000000 4 C 1.507757 2.142932 2.141879 0.000000 5 C 2.491553 3.325073 2.686588 1.316068 0.000000 6 H 2.206794 2.425766 3.043038 1.076250 2.073547 7 H 3.476601 4.212923 3.745743 2.092976 1.073608 8 H 2.740840 3.705520 2.543420 2.090610 1.072363 9 C 1.565863 2.173350 2.172781 2.526802 3.309587 10 H 2.173356 2.457992 2.497771 3.452869 4.266178 11 H 2.172774 2.497757 3.056194 2.749563 3.671065 12 C 2.526804 3.452866 2.749569 2.998613 3.180421 13 C 3.309540 4.266140 3.671002 3.180348 3.044733 14 H 3.071502 3.987189 2.920600 3.739481 3.766019 15 H 4.222533 5.234251 4.410359 4.005687 3.561012 16 H 3.433771 4.264851 4.046293 2.987085 2.983033 6 7 8 9 10 6 H 0.000000 7 H 2.419913 0.000000 8 H 3.040532 1.821943 0.000000 9 C 3.071445 4.222563 3.433854 0.000000 10 H 3.987149 5.234277 4.264922 1.085056 0.000000 11 H 2.920518 4.410409 4.046381 1.084129 1.752807 12 C 3.739416 4.005733 2.987251 1.507760 2.142934 13 C 3.765886 3.560989 2.983129 2.491559 3.325092 14 H 4.609620 4.643761 3.277891 2.206801 2.425749 15 H 4.643655 3.927645 3.286063 3.476611 4.212940 16 H 3.277638 3.285926 3.277940 2.740864 3.705580 11 12 13 14 15 11 H 0.000000 12 C 2.141883 0.000000 13 C 2.686629 1.316063 0.000000 14 H 3.043026 1.076250 2.073532 0.000000 15 H 3.745782 2.092978 1.073613 2.419899 0.000000 16 H 2.543485 2.090651 1.072423 3.040573 1.822001 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): 4.7065704 3.2410486 2.1800643 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9661078935 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) = -231.684712353 A.U. after 9 cycles Convg = 0.4369D-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 -0.000157557 0.000940168 -0.001228991 2 1 -0.000257682 0.000293243 -0.000357921 3 1 -0.000230721 0.000255565 0.000077439 4 6 0.001769461 -0.000830066 -0.000048434 5 6 0.006450152 -0.000508874 -0.000297824 6 1 0.000035535 -0.000151602 -0.000045794 7 1 0.000864110 -0.000068253 0.000073959 8 1 0.000573992 0.000067354 -0.000117753 9 6 0.000156202 0.000939804 0.001225067 10 1 0.000259395 0.000295131 0.000358549 11 1 0.000230202 0.000256059 -0.000074420 12 6 -0.001769471 -0.000834268 0.000043615 13 6 -0.006431013 -0.000493381 0.000340824 14 1 -0.000035140 -0.000153130 0.000045666 15 1 -0.000862140 -0.000070643 -0.000071295 16 1 -0.000595323 0.000062892 0.000077313 ------------------------------------------------------------------- Cartesian Forces: Max 0.006450152 RMS 0.001437852 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 = 0.14457 NET REACTION COORDINATE UP TO THIS POINT = 0.18533 # 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 0.744140 -1.193195 -0.242398 2 1 0 1.222203 -2.104244 0.100986 3 1 0 0.758363 -1.199098 -1.326207 4 6 0 1.475091 0.014882 0.286191 5 6 0 1.500188 1.180117 -0.325482 6 1 0 1.935810 -0.092050 1.252895 7 1 0 1.979557 2.038560 0.106216 8 1 0 1.037867 1.326411 -1.282194 9 6 0 -0.744578 -1.192950 0.242375 10 1 0 -1.222952 -2.103822 -0.101043 11 1 0 -0.758801 -1.198891 1.326184 12 6 0 -1.475117 0.015398 -0.286170 13 6 0 -1.499725 1.180653 0.325486 14 1 0 -1.935959 -0.091373 -1.252833 15 1 0 -1.978806 2.039269 -0.106188 16 1 0 -1.037271 1.326789 1.282161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084650 0.000000 3 H 1.083919 1.752517 0.000000 4 C 1.507695 2.142183 2.141792 0.000000 5 C 2.492212 3.323579 2.685594 1.316262 0.000000 6 H 2.206467 2.425913 3.043633 1.076203 2.073511 7 H 3.477359 4.211465 3.745073 2.093358 1.073816 8 H 2.741508 3.703588 2.541310 2.090719 1.072586 9 C 1.565659 2.172251 2.172399 2.527391 3.315552 10 H 2.172251 2.453487 2.499033 3.452288 4.272016 11 H 2.172398 2.499030 3.055644 2.746835 3.672971 12 C 2.527394 3.452290 2.746837 3.005216 3.195397 13 C 3.315506 4.271983 3.672910 3.195324 3.069729 14 H 3.068864 3.982268 2.914071 3.743681 3.779388 15 H 4.228689 5.240045 4.412206 4.022625 3.590214 16 H 3.442096 4.274621 4.050678 3.004167 3.007446 6 7 8 9 10 6 H 0.000000 7 H 2.419976 0.000000 8 H 3.040561 1.822530 0.000000 9 C 3.068812 4.228724 3.442180 0.000000 10 H 3.982229 5.240071 4.274684 1.084650 0.000000 11 H 2.914000 4.412257 4.050778 1.083918 1.752515 12 C 3.743620 4.022676 3.004315 1.507697 2.142184 13 C 3.779254 3.590193 3.007533 2.492217 3.323598 14 H 4.611862 4.659924 3.294635 2.206469 2.425891 15 H 4.659812 3.964058 3.315339 3.477363 4.211477 16 H 3.294415 3.315225 3.298805 2.741516 3.703623 11 12 13 14 15 11 H 0.000000 12 C 2.141796 0.000000 13 C 2.685627 1.316263 0.000000 14 H 3.043620 1.076203 2.073509 0.000000 15 H 3.745101 2.093358 1.073816 2.419972 0.000000 16 H 2.541366 2.090722 1.072589 3.040562 1.822534 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): 4.7164931 3.2129719 2.1700802 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7495758384 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) = -231.685170614 A.U. after 9 cycles Convg = 0.3105D-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 -0.000462693 0.001102724 -0.001091314 2 1 -0.000059869 0.000045631 -0.000299774 3 1 -0.000175161 0.000248946 -0.000073591 4 6 0.001668740 -0.000464999 -0.000205128 5 6 0.006079308 -0.000637683 -0.000175850 6 1 0.000050521 -0.000173529 -0.000000517 7 1 0.000712787 -0.000200390 0.000021880 8 1 0.000599530 0.000077476 -0.000033011 9 6 0.000462784 0.001102958 0.001091355 10 1 0.000059936 0.000045753 0.000299941 11 1 0.000175177 0.000249035 0.000073827 12 6 -0.001668292 -0.000464393 0.000203857 13 6 -0.006078700 -0.000635348 0.000178986 14 1 -0.000050285 -0.000173514 0.000000410 15 1 -0.000712727 -0.000200275 -0.000021695 16 1 -0.000601056 0.000077608 0.000030623 ------------------------------------------------------------------- Cartesian Forces: Max 0.006079308 RMS 0.001357025 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 = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 0.32995 # 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 0.743090 -1.190824 -0.244763 2 1 0 1.221170 -2.103774 0.093644 3 1 0 0.754008 -1.192795 -1.328651 4 6 0 1.478534 0.013806 0.285766 5 6 0 1.512763 1.178840 -0.325786 6 1 0 1.937100 -0.096389 1.253157 7 1 0 1.997239 2.033881 0.106923 8 1 0 1.052644 1.328398 -1.283157 9 6 0 -0.743527 -1.190578 0.244741 10 1 0 -1.221921 -2.103352 -0.093699 11 1 0 -0.754445 -1.192587 1.328629 12 6 0 -1.478559 0.014323 -0.285746 13 6 0 -1.512301 1.179380 0.325791 14 1 0 -1.937246 -0.095711 -1.253099 15 1 0 -1.996491 2.034596 -0.106895 16 1 0 -1.052053 1.328782 1.283126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084693 0.000000 3 H 1.083945 1.752440 0.000000 4 C 1.507804 2.141797 2.141767 0.000000 5 C 2.492843 3.322123 2.684418 1.316234 0.000000 6 H 2.206176 2.426236 3.044265 1.076230 2.073484 7 H 3.477829 4.209828 3.744053 2.093261 1.073801 8 H 2.742364 3.701863 2.539226 2.090707 1.072677 9 C 1.565133 2.171818 2.172137 2.527801 3.321218 10 H 2.171818 2.450263 2.501703 3.452362 4.278451 11 H 2.172136 2.501700 3.055579 2.743928 3.674369 12 C 2.527802 3.452364 2.743929 3.011815 3.210251 13 C 3.321172 4.278418 3.674310 3.210181 3.094442 14 H 3.065976 3.977641 2.907258 3.748019 3.793013 15 H 4.234104 5.245919 4.412934 4.039006 3.618714 16 H 3.450420 4.285424 4.054823 3.021218 3.031396 6 7 8 9 10 6 H 0.000000 7 H 2.419819 0.000000 8 H 3.040588 1.822715 0.000000 9 C 3.065928 4.234138 3.450499 0.000000 10 H 3.977604 5.245945 4.285483 1.084693 0.000000 11 H 2.907191 4.412984 4.054918 1.083945 1.752439 12 C 3.747961 4.039057 3.021359 1.507805 2.141798 13 C 3.792884 3.618695 3.031479 2.492846 3.322141 14 H 4.614312 4.676002 3.311862 2.206178 2.426216 15 H 4.675893 3.999450 3.343581 3.477831 4.209839 16 H 3.311654 3.343471 3.318970 2.742373 3.701898 11 12 13 14 15 11 H 0.000000 12 C 2.141771 0.000000 13 C 2.684447 1.316234 0.000000 14 H 3.044252 1.076230 2.073481 0.000000 15 H 3.744077 2.093261 1.073802 2.419813 0.000000 16 H 2.539280 2.090710 1.072679 3.040589 1.822716 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): 4.7269913 3.1855338 2.1602978 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5411179418 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) = -231.685601391 A.U. after 9 cycles Convg = 0.4117D-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 -0.000447872 0.001067109 -0.001110407 2 1 -0.000058251 0.000046857 -0.000285852 3 1 -0.000167196 0.000240899 -0.000069588 4 6 0.001546385 -0.000461079 -0.000215220 5 6 0.005687795 -0.000611881 -0.000118423 6 1 0.000033694 -0.000158134 0.000002997 7 1 0.000670059 -0.000193247 0.000020133 8 1 0.000580351 0.000067674 -0.000035808 9 6 0.000448124 0.001067310 0.001110539 10 1 0.000058326 0.000046936 0.000285952 11 1 0.000167242 0.000240987 0.000069721 12 6 -0.001545895 -0.000460507 0.000214423 13 6 -0.005687841 -0.000609185 0.000120475 14 1 -0.000033525 -0.000158152 -0.000003153 15 1 -0.000670004 -0.000193104 -0.000020011 16 1 -0.000581391 0.000067518 0.000034222 ------------------------------------------------------------------- Cartesian Forces: Max 0.005687841 RMS 0.001274662 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 = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 0.47457 # 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 0.742041 -1.188403 -0.247223 2 1 0 1.220073 -2.103217 0.086241 3 1 0 0.749584 -1.186423 -1.331146 4 6 0 1.481886 0.012720 0.285313 5 6 0 1.525292 1.177519 -0.326082 6 1 0 1.937937 -0.100614 1.253560 7 1 0 2.014830 2.029144 0.107659 8 1 0 1.067841 1.330215 -1.284345 9 6 0 -0.742478 -1.188157 0.247202 10 1 0 -1.220824 -2.102795 -0.086293 11 1 0 -0.750019 -1.186213 1.331124 12 6 0 -1.481910 0.013240 -0.285295 13 6 0 -1.524832 1.178063 0.326087 14 1 0 -1.938078 -0.099934 -1.253505 15 1 0 -2.014082 2.029865 -0.107631 16 1 0 -1.067256 1.330603 1.284314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084711 0.000000 3 H 1.083950 1.752386 0.000000 4 C 1.507867 2.141347 2.141763 0.000000 5 C 2.493449 3.320602 2.683300 1.316223 0.000000 6 H 2.205856 2.426599 3.044974 1.076257 2.073443 7 H 3.478295 4.208147 3.743111 2.093216 1.073799 8 H 2.743211 3.700019 2.537114 2.090707 1.072775 9 C 1.564689 2.171371 2.171965 2.528112 3.326838 10 H 2.171371 2.446987 2.504377 3.452265 4.284753 11 H 2.171964 2.504375 3.055567 2.740905 3.675677 12 C 2.528113 3.452266 2.740905 3.018225 3.224977 13 C 3.326795 4.284721 3.675621 3.224909 3.119067 14 H 3.062745 3.972654 2.900002 3.751907 3.806170 15 H 4.239452 5.251640 4.413542 4.055252 3.647106 16 H 3.458982 4.296321 4.059182 3.038575 3.055833 6 7 8 9 10 6 H 0.000000 7 H 2.419683 0.000000 8 H 3.040609 1.822901 0.000000 9 C 3.062699 4.239486 3.459058 0.000000 10 H 3.972619 5.251665 4.296379 1.084710 0.000000 11 H 2.899939 4.413590 4.059274 1.083951 1.752384 12 C 3.751852 4.055302 3.038710 1.507868 2.141348 13 C 3.806046 3.647089 3.055911 2.493451 3.320619 14 H 4.616153 4.691612 3.328938 2.205858 2.426579 15 H 4.691507 4.034660 3.372301 3.478297 4.208158 16 H 3.328740 3.372200 3.340157 2.743216 3.700050 11 12 13 14 15 11 H 0.000000 12 C 2.141766 0.000000 13 C 2.683326 1.316224 0.000000 14 H 3.044962 1.076257 2.073442 0.000000 15 H 3.743132 2.093216 1.073799 2.419680 0.000000 16 H 2.537162 2.090708 1.072774 3.040608 1.822899 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): 4.7377334 3.1585424 2.1506833 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3370936862 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) = -231.686007093 A.U. after 9 cycles Convg = 0.3321D-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 -0.000457755 0.001034732 -0.001080517 2 1 -0.000043358 0.000031222 -0.000276952 3 1 -0.000160385 0.000233210 -0.000075090 4 6 0.001430131 -0.000412680 -0.000226313 5 6 0.005349376 -0.000607685 -0.000085477 6 1 0.000021800 -0.000149570 0.000004944 7 1 0.000612687 -0.000192160 0.000024000 8 1 0.000556440 0.000061336 -0.000028893 9 6 0.000458019 0.001034838 0.001080901 10 1 0.000043329 0.000031211 0.000277027 11 1 0.000160516 0.000233256 0.000075034 12 6 -0.001429707 -0.000411823 0.000225765 13 6 -0.005350323 -0.000606014 0.000085324 14 1 -0.000021637 -0.000149484 -0.000005060 15 1 -0.000612781 -0.000191854 -0.000024032 16 1 -0.000556351 0.000061465 0.000029340 ------------------------------------------------------------------- Cartesian Forces: Max 0.005350323 RMS 0.001201142 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 = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 0.61919 # 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 0.740944 -1.185939 -0.249784 2 1 0 1.219027 -2.102657 0.078527 3 1 0 0.744999 -1.179852 -1.333736 4 6 0 1.485181 0.011631 0.284825 5 6 0 1.537784 1.176151 -0.326317 6 1 0 1.938513 -0.104849 1.254009 7 1 0 2.032102 2.024354 0.108644 8 1 0 1.083220 1.331994 -1.285543 9 6 0 -0.741380 -1.185693 0.249763 10 1 0 -1.219778 -2.102235 -0.078577 11 1 0 -0.745431 -1.179641 1.333715 12 6 0 -1.485205 0.012152 -0.284808 13 6 0 -1.537325 1.176700 0.326322 14 1 0 -1.938650 -0.104168 -1.253958 15 1 0 -2.031355 2.025083 -0.108615 16 1 0 -1.082637 1.332385 1.285516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.083976 1.752358 0.000000 4 C 1.507936 2.140937 2.141785 0.000000 5 C 2.494049 3.319048 2.682191 1.316194 0.000000 6 H 2.205521 2.427067 3.045740 1.076288 2.073397 7 H 3.478727 4.206449 3.742196 2.093135 1.073774 8 H 2.744073 3.698102 2.534973 2.090691 1.072861 9 C 1.564236 2.171023 2.171826 2.528317 3.332381 10 H 2.171023 2.443860 2.507302 3.452143 4.291076 11 H 2.171825 2.507300 3.055598 2.737687 3.676755 12 C 2.528318 3.452144 2.737688 3.024513 3.239611 13 C 3.332338 4.291044 3.676702 3.239545 3.143602 14 H 3.059219 3.967417 2.892306 3.755514 3.819074 15 H 4.244554 5.257208 4.413691 4.071218 3.675164 16 H 3.467644 4.307435 4.063505 3.056054 3.080425 6 7 8 9 10 6 H 0.000000 7 H 2.419530 0.000000 8 H 3.040621 1.823046 0.000000 9 C 3.059176 4.244587 3.467720 0.000000 10 H 3.967384 5.257234 4.307493 1.084768 0.000000 11 H 2.892246 4.413737 4.063593 1.083976 1.752357 12 C 3.755462 4.071266 3.056184 1.507937 2.140938 13 C 3.818956 3.675148 3.080501 2.494051 3.319065 14 H 4.617607 4.706821 3.345932 2.205523 2.427050 15 H 4.706720 4.069261 3.400898 3.478728 4.206461 16 H 3.345741 3.400801 3.361738 2.744076 3.698131 11 12 13 14 15 11 H 0.000000 12 C 2.141788 0.000000 13 C 2.682215 1.316195 0.000000 14 H 3.045729 1.076287 2.073396 0.000000 15 H 3.742215 2.093135 1.073774 2.419528 0.000000 16 H 2.535016 2.090692 1.072861 3.040620 1.823046 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): 4.7487540 3.1320242 2.1412242 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1379640186 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) = -231.686389049 A.U. after 9 cycles Convg = 0.3161D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432780 0.000985087 -0.001058496 2 1 -0.000046553 0.000038333 -0.000270835 3 1 -0.000156931 0.000225581 -0.000066648 4 6 0.001317303 -0.000393714 -0.000224484 5 6 0.005015927 -0.000593454 -0.000065661 6 1 0.000009127 -0.000139116 0.000004820 7 1 0.000572014 -0.000179091 0.000030854 8 1 0.000531400 0.000054762 -0.000028460 9 6 0.000433247 0.000985325 0.001058551 10 1 0.000046561 0.000038348 0.000270912 11 1 0.000156923 0.000225611 0.000066758 12 6 -0.001316982 -0.000393059 0.000223945 13 6 -0.005016516 -0.000591624 0.000066114 14 1 -0.000008999 -0.000139082 -0.000004925 15 1 -0.000572034 -0.000178879 -0.000030826 16 1 -0.000531707 0.000054971 0.000028382 ------------------------------------------------------------------- Cartesian Forces: Max 0.005016516 RMS 0.001128410 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 = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 0.76381 # 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 0.739828 -1.183433 -0.252431 2 1 0 1.217952 -2.102050 0.070606 3 1 0 0.740275 -1.173127 -1.336375 4 6 0 1.488403 0.010534 0.284310 5 6 0 1.550237 1.174737 -0.326519 6 1 0 1.938781 -0.109048 1.254527 7 1 0 2.049171 2.019515 0.109798 8 1 0 1.098820 1.333699 -1.286815 9 6 0 -0.740262 -1.183186 0.252410 10 1 0 -1.218704 -2.101628 -0.070654 11 1 0 -0.740705 -1.172915 1.336355 12 6 0 -1.488426 0.011057 -0.284294 13 6 0 -1.549780 1.175291 0.326526 14 1 0 -1.938914 -0.108366 -1.254479 15 1 0 -2.048425 2.020251 -0.109769 16 1 0 -1.098243 1.334095 1.286791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084810 0.000000 3 H 1.083993 1.752333 0.000000 4 C 1.507984 2.140520 2.141815 0.000000 5 C 2.494638 3.317447 2.681103 1.316170 0.000000 6 H 2.205155 2.427616 3.046547 1.076318 2.073349 7 H 3.479148 4.204731 3.741335 2.093064 1.073759 8 H 2.744956 3.696100 2.532822 2.090688 1.072947 9 C 1.563820 2.170707 2.171711 2.528426 3.337866 10 H 2.170707 2.440747 2.510330 3.451906 4.297332 11 H 2.171711 2.510329 3.055615 2.734277 3.677640 12 C 2.528426 3.451907 2.734277 3.030647 3.254136 13 C 3.337825 4.297302 3.677588 3.254074 3.168055 14 H 3.055410 3.961872 2.884177 3.758791 3.831662 15 H 4.249506 5.262616 4.413510 4.086981 3.703005 16 H 3.476443 4.318676 4.067838 3.073682 3.105255 6 7 8 9 10 6 H 0.000000 7 H 2.419375 0.000000 8 H 3.040637 1.823195 0.000000 9 C 3.055369 4.249538 3.476514 0.000000 10 H 3.961841 5.262641 4.318731 1.084809 0.000000 11 H 2.884121 4.413554 4.067922 1.083994 1.752331 12 C 3.758742 4.087028 3.073804 1.507985 2.140521 13 C 3.831549 3.702990 3.105325 2.494640 3.317463 14 H 4.618617 4.721647 3.362800 2.205157 2.427599 15 H 4.721549 4.103475 3.429569 3.479148 4.204742 16 H 3.362621 3.429479 3.383864 2.744959 3.696128 11 12 13 14 15 11 H 0.000000 12 C 2.141817 0.000000 13 C 2.681124 1.316171 0.000000 14 H 3.046537 1.076318 2.073349 0.000000 15 H 3.741352 2.093064 1.073759 2.419372 0.000000 16 H 2.532862 2.090689 1.072946 3.040637 1.823194 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): 4.7600412 3.1059557 2.1319185 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9435015424 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) = -231.686748453 A.U. after 9 cycles Convg = 0.2815D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000418036 0.000941295 -0.001025433 2 1 -0.000043655 0.000036840 -0.000262263 3 1 -0.000151108 0.000217052 -0.000062833 4 6 0.001213426 -0.000364280 -0.000224229 5 6 0.004707303 -0.000579952 -0.000049009 6 1 -0.000000983 -0.000129316 0.000004780 7 1 0.000529476 -0.000171446 0.000034048 8 1 0.000508003 0.000048331 -0.000026281 9 6 0.000418359 0.000941388 0.001025664 10 1 0.000043654 0.000036844 0.000262311 11 1 0.000151219 0.000217075 0.000062825 12 6 -0.001213049 -0.000363540 0.000223826 13 6 -0.004708023 -0.000578221 0.000049281 14 1 0.000001118 -0.000129260 -0.000004865 15 1 -0.000529541 -0.000171231 -0.000034057 16 1 -0.000508164 0.000048420 0.000026235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004708023 RMS 0.001060699 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 = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 0.90844 # 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 0.738688 -1.180891 -0.255149 2 1 0 1.216874 -2.101411 0.062480 3 1 0 0.735433 -1.166256 -1.339058 4 6 0 1.491556 0.009440 0.283769 5 6 0 1.562656 1.173277 -0.326695 6 1 0 1.938768 -0.113204 1.255101 7 1 0 2.066012 2.014630 0.111113 8 1 0 1.114630 1.335324 -1.288154 9 6 0 -0.739122 -1.180643 0.255129 10 1 0 -1.217626 -2.100989 -0.062527 11 1 0 -0.735860 -1.166043 1.339039 12 6 0 -1.491578 0.009965 -0.283754 13 6 0 -1.562202 1.173835 0.326702 14 1 0 -1.938897 -0.112520 -1.255056 15 1 0 -2.065268 2.015373 -0.111085 16 1 0 -1.114057 1.335725 1.288132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084854 0.000000 3 H 1.084013 1.752316 0.000000 4 C 1.508022 2.140120 2.141856 0.000000 5 C 2.495225 3.315812 2.680036 1.316145 0.000000 6 H 2.204768 2.428259 3.047391 1.076349 2.073300 7 H 3.479553 4.202999 3.740518 2.092987 1.073740 8 H 2.745864 3.694025 2.530669 2.090689 1.073028 9 C 1.563427 2.170449 2.171624 2.528446 3.343298 10 H 2.170449 2.437708 2.513503 3.451593 4.303554 11 H 2.171623 2.513501 3.055635 2.730703 3.678351 12 C 2.528446 3.451594 2.730703 3.036637 3.268560 13 C 3.343259 4.303524 3.678302 3.268500 3.192439 14 H 3.051343 3.956069 2.875666 3.761763 3.843957 15 H 4.254294 5.267874 4.413003 4.102519 3.730609 16 H 3.485360 4.330054 4.072179 3.091439 3.130311 6 7 8 9 10 6 H 0.000000 7 H 2.419210 0.000000 8 H 3.040655 1.823330 0.000000 9 C 3.051305 4.254325 3.485428 0.000000 10 H 3.956040 5.267898 4.330107 1.084854 0.000000 11 H 2.875613 4.413045 4.072259 1.084013 1.752315 12 C 3.761717 4.102565 3.091556 1.508023 2.140121 13 C 3.843850 3.730596 3.130378 2.495226 3.315827 14 H 4.619218 4.736083 3.379553 2.204769 2.428244 15 H 4.735990 4.137250 3.458281 3.479554 4.203009 16 H 3.379382 3.458196 3.406508 2.745866 3.694051 11 12 13 14 15 11 H 0.000000 12 C 2.141859 0.000000 13 C 2.680055 1.316145 0.000000 14 H 3.047382 1.076348 2.073299 0.000000 15 H 3.740533 2.092987 1.073740 2.419208 0.000000 16 H 2.530705 2.090690 1.073028 3.040655 1.823329 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): 4.7715836 3.0803157 2.1227538 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7532845635 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) = -231.687086406 A.U. after 9 cycles Convg = 0.2620D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400187 0.000897180 -0.000989271 2 1 -0.000043221 0.000038496 -0.000252081 3 1 -0.000145422 0.000207884 -0.000056854 4 6 0.001116861 -0.000337801 -0.000222131 5 6 0.004411975 -0.000568079 -0.000037367 6 1 -0.000010142 -0.000119043 0.000004543 7 1 0.000492479 -0.000161986 0.000036572 8 1 0.000484309 0.000041957 -0.000024319 9 6 0.000400547 0.000897284 0.000989440 10 1 0.000043227 0.000038507 0.000252130 11 1 0.000145499 0.000207901 0.000056849 12 6 -0.001116542 -0.000337148 0.000221757 13 6 -0.004412665 -0.000566454 0.000037557 14 1 0.000010257 -0.000119007 -0.000004620 15 1 -0.000492534 -0.000161792 -0.000036576 16 1 -0.000484440 0.000042102 0.000024369 ------------------------------------------------------------------- Cartesian Forces: Max 0.004412665 RMS 0.000995866 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 = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 1.05306 # 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 0.737527 -1.178309 -0.257925 2 1 0 1.215772 -2.100724 0.054209 3 1 0 0.730494 -1.159268 -1.341763 4 6 0 1.494641 0.008350 0.283203 5 6 0 1.575045 1.171766 -0.326855 6 1 0 1.938487 -0.117300 1.255728 7 1 0 2.082673 2.009694 0.112552 8 1 0 1.130631 1.336857 -1.289558 9 6 0 -0.737959 -1.178061 0.257905 10 1 0 -1.216524 -2.100302 -0.054255 11 1 0 -0.730919 -1.159055 1.341744 12 6 0 -1.494662 0.008877 -0.283189 13 6 0 -1.574592 1.172329 0.326862 14 1 0 -1.938613 -0.116615 -1.255687 15 1 0 -2.081931 2.010443 -0.112524 16 1 0 -1.130062 1.337263 1.289538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084895 0.000000 3 H 1.084028 1.752305 0.000000 4 C 1.508046 2.139720 2.141908 0.000000 5 C 2.495805 3.314134 2.678997 1.316120 0.000000 6 H 2.204357 2.428979 3.048263 1.076379 2.073246 7 H 3.479947 4.201245 3.739752 2.092912 1.073726 8 H 2.746790 3.691873 2.528532 2.090696 1.073106 9 C 1.563055 2.170223 2.171554 2.528383 3.348674 10 H 2.170223 2.434713 2.516764 3.451189 4.309710 11 H 2.171553 2.516762 3.055640 2.726988 3.678915 12 C 2.528382 3.451190 2.726988 3.042489 3.282883 13 C 3.348637 4.309681 3.678869 3.282826 3.216762 14 H 3.047039 3.950021 2.866822 3.764443 3.855962 15 H 4.258946 5.272982 4.412237 4.117869 3.758029 16 H 3.494371 4.341512 4.076528 3.109306 3.155585 6 7 8 9 10 6 H 0.000000 7 H 2.419038 0.000000 8 H 3.040672 1.823460 0.000000 9 C 3.047003 4.258976 3.494436 0.000000 10 H 3.949993 5.273006 4.341563 1.084894 0.000000 11 H 2.866772 4.412277 4.076604 1.084028 1.752304 12 C 3.764399 4.117913 3.109417 1.508046 2.139721 13 C 3.855860 3.758017 3.155648 2.495805 3.314148 14 H 4.619427 4.750158 3.396172 2.204359 2.428964 15 H 4.750069 4.170681 3.487073 3.479948 4.201256 16 H 3.396010 3.486993 3.429646 2.746792 3.691897 11 12 13 14 15 11 H 0.000000 12 C 2.141910 0.000000 13 C 2.679015 1.316120 0.000000 14 H 3.048254 1.076379 2.073246 0.000000 15 H 3.739766 2.092911 1.073726 2.419036 0.000000 16 H 2.528566 2.090697 1.073106 3.040672 1.823459 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): 4.7834097 3.0550829 2.1137252 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5673922455 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) = -231.687403910 A.U. after 9 cycles Convg = 0.2482D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382332 0.000854062 -0.000946281 2 1 -0.000041428 0.000037594 -0.000240872 3 1 -0.000138190 0.000198268 -0.000052376 4 6 0.001028397 -0.000309017 -0.000218576 5 6 0.004134794 -0.000554004 -0.000029618 6 1 -0.000017232 -0.000109340 0.000004062 7 1 0.000456127 -0.000154729 0.000037186 8 1 0.000460564 0.000035859 -0.000022353 9 6 0.000382696 0.000854162 0.000946420 10 1 0.000041429 0.000037596 0.000240914 11 1 0.000138265 0.000198278 0.000052385 12 6 -0.001028104 -0.000308390 0.000218260 13 6 -0.004135460 -0.000552496 0.000029747 14 1 0.000017335 -0.000109302 -0.000004124 15 1 -0.000456190 -0.000154542 -0.000037192 16 1 -0.000460670 0.000035999 0.000022418 ------------------------------------------------------------------- Cartesian Forces: Max 0.004135460 RMS 0.000934520 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 = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 1.19768 # 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 0.736350 -1.175692 -0.260742 2 1 0 1.214649 -2.099995 0.045821 3 1 0 0.725490 -1.152181 -1.344477 4 6 0 1.497668 0.007272 0.282616 5 6 0 1.587409 1.170204 -0.327007 6 1 0 1.937967 -0.121324 1.256402 7 1 0 2.099157 2.004710 0.114091 8 1 0 1.146805 1.338288 -1.291025 9 6 0 -0.736781 -1.175444 0.260723 10 1 0 -1.215401 -2.099573 -0.045865 11 1 0 -0.725912 -1.151968 1.344458 12 6 0 -1.497689 0.007800 -0.282603 13 6 0 -1.586958 1.170772 0.327014 14 1 0 -1.938090 -0.120638 -1.256363 15 1 0 -2.098417 2.005465 -0.114063 16 1 0 -1.146239 1.338699 1.291007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084936 0.000000 3 H 1.084044 1.752300 0.000000 4 C 1.508061 2.139333 2.141967 0.000000 5 C 2.496382 3.312424 2.677989 1.316094 0.000000 6 H 2.203929 2.429781 3.049154 1.076411 2.073191 7 H 3.480331 4.199478 3.739030 2.092832 1.073710 8 H 2.747736 3.689655 2.526421 2.090707 1.073180 9 C 1.562703 2.170037 2.171508 2.528253 3.354005 10 H 2.170037 2.431779 2.520119 3.450716 4.315811 11 H 2.171507 2.520118 3.055641 2.723171 3.679366 12 C 2.528253 3.450716 2.723170 3.048218 3.297117 13 C 3.353969 4.315784 3.679322 3.297063 3.241041 14 H 3.042537 3.943768 2.857710 3.766863 3.867702 15 H 4.263471 5.277952 4.411247 4.133033 3.785277 16 H 3.503460 4.353034 4.080886 3.127267 3.181067 6 7 8 9 10 6 H 0.000000 7 H 2.418859 0.000000 8 H 3.040689 1.823580 0.000000 9 C 3.042503 4.263500 3.503522 0.000000 10 H 3.943741 5.277975 4.353082 1.084936 0.000000 11 H 2.857662 4.411285 4.080958 1.084044 1.752299 12 C 3.766821 4.133076 3.127372 1.508062 2.139334 13 C 3.867605 3.785266 3.181127 2.496382 3.312438 14 H 4.619287 4.763887 3.412659 2.203930 2.429767 15 H 4.763802 4.203770 3.515939 3.480331 4.199489 16 H 3.412506 3.515864 3.453250 2.747737 3.689678 11 12 13 14 15 11 H 0.000000 12 C 2.141969 0.000000 13 C 2.678005 1.316094 0.000000 14 H 3.049146 1.076410 2.073190 0.000000 15 H 3.739043 2.092832 1.073710 2.418857 0.000000 16 H 2.526451 2.090707 1.073180 3.040689 1.823579 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): 4.7955108 3.0302212 2.1048138 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3851896473 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) = -231.687701885 A.U. after 9 cycles Convg = 0.2421D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362363 0.000811061 -0.000899168 2 1 -0.000040122 0.000038912 -0.000228726 3 1 -0.000130734 0.000188040 -0.000047107 4 6 0.000947386 -0.000280344 -0.000213181 5 6 0.003871446 -0.000542009 -0.000026047 6 1 -0.000022858 -0.000099643 0.000003188 7 1 0.000423512 -0.000146657 0.000037187 8 1 0.000437148 0.000029418 -0.000020693 9 6 0.000362719 0.000811150 0.000899296 10 1 0.000040124 0.000038915 0.000228763 11 1 0.000130806 0.000188046 0.000047108 12 6 -0.000947117 -0.000279755 0.000212907 13 6 -0.003872100 -0.000540599 0.000026116 14 1 0.000022950 -0.000099610 -0.000003244 15 1 -0.000423574 -0.000146486 -0.000037194 16 1 -0.000437224 0.000029560 0.000020794 ------------------------------------------------------------------- Cartesian Forces: Max 0.003872100 RMS 0.000876038 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 = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 1.34230 # 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 0.735163 -1.173040 -0.263582 2 1 0 1.213505 -2.099206 0.037370 3 1 0 0.720452 -1.145024 -1.347179 4 6 0 1.500641 0.006211 0.282013 5 6 0 1.599755 1.168585 -0.327166 6 1 0 1.937231 -0.125259 1.257118 7 1 0 2.115497 1.999677 0.115689 8 1 0 1.163142 1.339592 -1.292564 9 6 0 -0.735593 -1.172792 0.263563 10 1 0 -1.214257 -2.098783 -0.037413 11 1 0 -0.720871 -1.144811 1.347160 12 6 0 -1.500661 0.006742 -0.282001 13 6 0 -1.599306 1.169157 0.327174 14 1 0 -1.937351 -0.124571 -1.257082 15 1 0 -2.114759 2.000439 -0.115661 16 1 0 -1.162580 1.340008 1.292548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084973 0.000000 3 H 1.084058 1.752296 0.000000 4 C 1.508067 2.138944 2.142032 0.000000 5 C 2.496952 3.310670 2.677011 1.316068 0.000000 6 H 2.203484 2.430644 3.050055 1.076441 2.073132 7 H 3.480704 4.197686 3.738352 2.092753 1.073696 8 H 2.748688 3.687356 2.524336 2.090718 1.073251 9 C 1.562373 2.169883 2.171481 2.528069 3.359295 10 H 2.169883 2.428913 2.523537 3.450175 4.321842 11 H 2.171480 2.523536 3.055630 2.719285 3.679739 12 C 2.528069 3.450175 2.719284 3.053837 3.311268 13 C 3.359260 4.321816 3.679697 3.311216 3.265295 14 H 3.037871 3.937344 2.848395 3.769045 3.879190 15 H 4.267893 5.282788 4.410101 4.148036 3.812392 16 H 3.512604 4.364567 4.085260 3.145305 3.206767 6 7 8 9 10 6 H 0.000000 7 H 2.418675 0.000000 8 H 3.040704 1.823696 0.000000 9 C 3.037839 4.267920 3.512663 0.000000 10 H 3.937320 5.282810 4.364614 1.084973 0.000000 11 H 2.848350 4.410137 4.085328 1.084058 1.752295 12 C 3.769006 4.148077 3.145405 1.508067 2.138945 13 C 3.879098 3.812381 3.206824 2.496952 3.310683 14 H 4.618829 4.777291 3.429007 2.203486 2.430631 15 H 4.777210 4.236578 3.544920 3.480704 4.197696 16 H 3.428861 3.544849 3.477325 2.748689 3.687378 11 12 13 14 15 11 H 0.000000 12 C 2.142034 0.000000 13 C 2.677026 1.316068 0.000000 14 H 3.050047 1.076441 2.073132 0.000000 15 H 3.738364 2.092753 1.073696 2.418674 0.000000 16 H 2.524364 2.090718 1.073251 3.040703 1.823696 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): 4.8079135 3.0056976 2.0960095 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2065173377 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) = -231.687981175 A.U. after 9 cycles Convg = 0.2300D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342559 0.000770020 -0.000846939 2 1 -0.000038127 0.000037529 -0.000215348 3 1 -0.000122557 0.000177777 -0.000042604 4 6 0.000870826 -0.000250339 -0.000207263 5 6 0.003621034 -0.000530295 -0.000025990 6 1 -0.000026961 -0.000090071 0.000002618 7 1 0.000392704 -0.000139422 0.000035760 8 1 0.000414418 0.000023662 -0.000019185 9 6 0.000342907 0.000770101 0.000847060 10 1 0.000038126 0.000037527 0.000215380 11 1 0.000122628 0.000177779 0.000042599 12 6 -0.000870577 -0.000249778 0.000207032 13 6 -0.003621690 -0.000529002 0.000025959 14 1 0.000027045 -0.000090038 -0.000002664 15 1 -0.000392771 -0.000139259 -0.000035773 16 1 -0.000414447 0.000023808 0.000019358 ------------------------------------------------------------------- Cartesian Forces: Max 0.003621690 RMS 0.000820088 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 = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 1.48692 # 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 0.733970 -1.170355 -0.266429 2 1 0 1.212337 -2.098363 0.028893 3 1 0 0.715405 -1.137811 -1.349853 4 6 0 1.503558 0.005176 0.281397 5 6 0 1.612088 1.166906 -0.327345 6 1 0 1.936288 -0.129082 1.257876 7 1 0 2.131713 1.994591 0.117316 8 1 0 1.179646 1.340759 -1.294186 9 6 0 -0.734399 -1.170107 0.266411 10 1 0 -1.213089 -2.097940 -0.028934 11 1 0 -0.715822 -1.137598 1.349835 12 6 0 -1.503577 0.005708 -0.281386 13 6 0 -1.611641 1.167483 0.327354 14 1 0 -1.936405 -0.128394 -1.257843 15 1 0 -2.130978 1.995359 -0.117289 16 1 0 -1.179088 1.341181 1.294172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085011 0.000000 3 H 1.084071 1.752296 0.000000 4 C 1.508062 2.138561 2.142097 0.000000 5 C 2.497517 3.308880 2.676058 1.316041 0.000000 6 H 2.203026 2.431578 3.050957 1.076472 2.073070 7 H 3.481067 4.195872 3.737707 2.092671 1.073683 8 H 2.749656 3.684992 2.522287 2.090733 1.073319 9 C 1.562058 2.169759 2.171470 2.527838 3.364547 10 H 2.169760 2.426116 2.527007 3.449576 4.327805 11 H 2.171470 2.527005 3.055606 2.715352 3.680060 12 C 2.527838 3.449576 2.715352 3.059343 3.325336 13 C 3.364514 4.327780 3.680020 3.325287 3.289539 14 H 3.033066 3.930781 2.838924 3.771001 3.890429 15 H 4.272226 5.287502 4.408839 4.162887 3.839401 16 H 3.521801 4.376107 4.089667 3.163418 3.232701 6 7 8 9 10 6 H 0.000000 7 H 2.418482 0.000000 8 H 3.040718 1.823806 0.000000 9 C 3.033036 4.272252 3.521857 0.000000 10 H 3.930758 5.287523 4.376151 1.085010 0.000000 11 H 2.838881 4.408873 4.089731 1.084071 1.752295 12 C 3.770963 4.162926 3.163513 1.508063 2.138562 13 C 3.890341 3.839392 3.232755 2.497517 3.308892 14 H 4.618073 4.790378 3.445215 2.203028 2.431566 15 H 4.790300 4.269142 3.574048 3.481067 4.195881 16 H 3.445078 3.573981 3.501889 2.749656 3.685013 11 12 13 14 15 11 H 0.000000 12 C 2.142099 0.000000 13 C 2.676071 1.316041 0.000000 14 H 3.050951 1.076472 2.073069 0.000000 15 H 3.737718 2.092671 1.073683 2.418481 0.000000 16 H 2.522312 2.090734 1.073318 3.040717 1.823805 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): 4.8206225 2.9814920 2.0873040 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0311316881 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) = -231.688242570 A.U. after 8 cycles Convg = 0.8004D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321605 0.000728452 -0.000792180 2 1 -0.000036600 0.000037149 -0.000201353 3 1 -0.000114118 0.000166907 -0.000037954 4 6 0.000802208 -0.000220186 -0.000199530 5 6 0.003383915 -0.000517933 -0.000029743 6 1 -0.000030456 -0.000080630 0.000001948 7 1 0.000363198 -0.000132612 0.000033522 8 1 0.000392146 0.000017793 -0.000017577 9 6 0.000321940 0.000728525 0.000792297 10 1 0.000036598 0.000037143 0.000201380 11 1 0.000114187 0.000166907 0.000037944 12 6 -0.000801973 -0.000219652 0.000199337 13 6 -0.003384573 -0.000516746 0.000029631 14 1 0.000030532 -0.000080598 -0.000001987 15 1 -0.000363265 -0.000132458 -0.000033539 16 1 -0.000392134 0.000017940 0.000017805 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384573 RMS 0.000766840 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 = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 1.63154 # 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 0.732778 -1.167640 -0.269265 2 1 0 1.211141 -2.097459 0.020439 3 1 0 0.710382 -1.130574 -1.352482 4 6 0 1.506429 0.004172 0.280773 5 6 0 1.624417 1.165163 -0.327559 6 1 0 1.935152 -0.132774 1.258679 7 1 0 2.147809 1.989458 0.118944 8 1 0 1.196314 1.341769 -1.295903 9 6 0 -0.733205 -1.167391 0.269247 10 1 0 -1.211893 -2.097036 -0.020480 11 1 0 -0.710796 -1.130361 1.352465 12 6 0 -1.506447 0.004705 -0.280763 13 6 0 -1.623972 1.165744 0.327568 14 1 0 -1.935267 -0.132086 -1.258648 15 1 0 -2.147076 1.990232 -0.118916 16 1 0 -1.195760 1.342196 1.295891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085045 0.000000 3 H 1.084083 1.752295 0.000000 4 C 1.508052 2.138182 2.142164 0.000000 5 C 2.498077 3.307053 2.675133 1.316013 0.000000 6 H 2.202559 2.432574 3.051857 1.076503 2.073005 7 H 3.481420 4.194036 3.737097 2.092586 1.073670 8 H 2.750633 3.682562 2.520280 2.090752 1.073383 9 C 1.561762 2.169657 2.171475 2.527579 3.369772 10 H 2.169657 2.423379 2.530497 3.448928 4.333692 11 H 2.171475 2.530496 3.055566 2.711416 3.680371 12 C 2.527579 3.448928 2.711415 3.064759 3.339336 13 C 3.369741 4.333669 3.680334 3.339289 3.313792 14 H 3.028153 3.924110 2.829353 3.772752 3.901427 15 H 4.276484 5.292094 4.407515 4.177594 3.866320 16 H 3.531040 4.387616 4.094124 3.181603 3.258884 6 7 8 9 10 6 H 0.000000 7 H 2.418283 0.000000 8 H 3.040732 1.823906 0.000000 9 C 3.028125 4.276509 3.531093 0.000000 10 H 3.924088 5.292114 4.387657 1.085045 0.000000 11 H 2.829314 4.407547 4.094184 1.084083 1.752295 12 C 3.772717 4.177631 3.181692 1.508053 2.138183 13 C 3.901344 3.866311 3.258934 2.498076 3.307065 14 H 4.617043 4.803147 3.461276 2.202560 2.432562 15 H 4.803073 4.301467 3.603340 3.481420 4.194046 16 H 3.461146 3.603277 3.526955 2.750633 3.682582 11 12 13 14 15 11 H 0.000000 12 C 2.142165 0.000000 13 C 2.675145 1.316013 0.000000 14 H 3.051851 1.076502 2.073005 0.000000 15 H 3.737106 2.092586 1.073670 2.418282 0.000000 16 H 2.520303 2.090752 1.073382 3.040731 1.823906 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): 4.8336430 2.9575675 2.0786807 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8585692727 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) = -231.688486804 A.U. after 9 cycles Convg = 0.2461D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300219 0.000688070 -0.000734509 2 1 -0.000034377 0.000035361 -0.000186660 3 1 -0.000105180 0.000155678 -0.000034265 4 6 0.000739085 -0.000190193 -0.000190684 5 6 0.003160371 -0.000505867 -0.000036578 6 1 -0.000032876 -0.000071238 0.000001167 7 1 0.000336705 -0.000125085 0.000030960 8 1 0.000370645 0.000012289 -0.000016712 9 6 0.000300542 0.000688137 0.000734624 10 1 0.000034370 0.000035351 0.000186683 11 1 0.000105247 0.000155676 0.000034249 12 6 -0.000738863 -0.000189684 0.000190523 13 6 -0.003161035 -0.000504791 0.000036369 14 1 0.000032946 -0.000071205 -0.000001199 15 1 -0.000336774 -0.000124936 -0.000030982 16 1 -0.000370587 0.000012438 0.000017015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003161035 RMS 0.000716363 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 = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 1.77617 # 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 0.731594 -1.164899 -0.272068 2 1 0 1.209917 -2.096495 0.012068 3 1 0 0.705421 -1.123350 -1.355048 4 6 0 1.509260 0.003209 0.280145 5 6 0 1.636750 1.163355 -0.327825 6 1 0 1.933843 -0.136309 1.259526 7 1 0 2.163818 1.984281 0.120532 8 1 0 1.213150 1.342607 -1.297729 9 6 0 -0.732020 -1.164650 0.272050 10 1 0 -1.210669 -2.096072 -0.012107 11 1 0 -0.705832 -1.123137 1.355031 12 6 0 -1.509278 0.003744 -0.280136 13 6 0 -1.636307 1.163941 0.327834 14 1 0 -1.933955 -0.135619 -1.259497 15 1 0 -2.163087 1.985061 -0.120505 16 1 0 -1.212599 1.343040 1.297719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085079 0.000000 3 H 1.084093 1.752293 0.000000 4 C 1.508038 2.137809 2.142230 0.000000 5 C 2.498636 3.305198 2.674244 1.315987 0.000000 6 H 2.202085 2.433629 3.052747 1.076532 2.072938 7 H 3.481771 4.192186 3.736526 2.092503 1.073658 8 H 2.751629 3.680082 2.518337 2.090779 1.073445 9 C 1.561483 2.169573 2.171495 2.527310 3.374986 10 H 2.169573 2.420706 2.533984 3.448246 4.339509 11 H 2.171494 2.533983 3.055513 2.707521 3.680725 12 C 2.527310 3.448246 2.707520 3.070096 3.353277 13 C 3.374957 4.339486 3.680691 3.353233 3.338082 14 H 3.023174 3.917376 2.819760 3.774321 3.912197 15 H 4.280700 5.296586 4.406206 4.192182 3.893192 16 H 3.540321 4.399078 4.098665 3.199863 3.285342 6 7 8 9 10 6 H 0.000000 7 H 2.418077 0.000000 8 H 3.040747 1.824001 0.000000 9 C 3.023147 4.280724 3.540371 0.000000 10 H 3.917355 5.296605 4.399117 1.085079 0.000000 11 H 2.819722 4.406237 4.098722 1.084093 1.752292 12 C 3.774288 4.192218 3.199947 1.508039 2.137810 13 C 3.912118 3.893184 3.285389 2.498636 3.305210 14 H 4.615770 4.815620 3.477194 2.202087 2.433618 15 H 4.815551 4.333613 3.632847 3.481771 4.192195 16 H 3.477072 3.632788 3.552549 2.751629 3.680100 11 12 13 14 15 11 H 0.000000 12 C 2.142231 0.000000 13 C 2.674256 1.315987 0.000000 14 H 3.052742 1.076532 2.072938 0.000000 15 H 3.736535 2.092503 1.073658 2.418076 0.000000 16 H 2.518358 2.090779 1.073444 3.040747 1.824000 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): 4.8469648 2.9338868 2.0701183 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6881351023 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) = -231.688714603 A.U. after 9 cycles Convg = 0.2750D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278432 0.000648878 -0.000675176 2 1 -0.000031719 0.000033769 -0.000171227 3 1 -0.000096268 0.000144735 -0.000031211 4 6 0.000679805 -0.000159129 -0.000182138 5 6 0.002948123 -0.000494745 -0.000045078 6 1 -0.000034486 -0.000061979 0.000000902 7 1 0.000310654 -0.000118947 0.000027498 8 1 0.000349183 0.000006507 -0.000015158 9 6 0.000278738 0.000648945 0.000675290 10 1 0.000031706 0.000033752 0.000171248 11 1 0.000096333 0.000144731 0.000031188 12 6 -0.000679590 -0.000158645 0.000182015 13 6 -0.002948805 -0.000493780 0.000044758 14 1 0.000034552 -0.000061944 -0.000000929 15 1 -0.000310725 -0.000118804 -0.000027526 16 1 -0.000349068 0.000006656 0.000015546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948805 RMS 0.000668208 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 = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 1.92078 # 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 0.730424 -1.162131 -0.274823 2 1 0 1.208671 -2.095464 0.003815 3 1 0 0.700545 -1.116150 -1.357539 4 6 0 1.512053 0.002293 0.279520 5 6 0 1.649093 1.161475 -0.328155 6 1 0 1.932365 -0.139664 1.260423 7 1 0 2.179739 1.979059 0.122051 8 1 0 1.230140 1.343246 -1.299672 9 6 0 -0.730849 -1.161882 0.274806 10 1 0 -1.209422 -2.095040 -0.003853 11 1 0 -0.700954 -1.115937 1.357522 12 6 0 -1.512069 0.002830 -0.279511 13 6 0 -1.648652 1.162066 0.328165 14 1 0 -1.932474 -0.138974 -1.260397 15 1 0 -2.179011 1.979846 -0.122024 16 1 0 -1.229593 1.343685 1.299663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085112 0.000000 3 H 1.084103 1.752293 0.000000 4 C 1.508020 2.137437 2.142293 0.000000 5 C 2.499189 3.303305 2.673378 1.315960 0.000000 6 H 2.201609 2.434738 3.053625 1.076562 2.072869 7 H 3.482112 4.190309 3.735976 2.092416 1.073646 8 H 2.752626 3.677535 2.516436 2.090807 1.073502 9 C 1.561220 2.169504 2.171527 2.527040 3.380188 10 H 2.169504 2.418105 2.537453 3.447541 4.345247 11 H 2.171526 2.537452 3.055446 2.703687 3.681145 12 C 2.527040 3.447540 2.703687 3.075358 3.367161 13 C 3.380161 4.345226 3.681113 3.367119 3.362422 14 H 3.018150 3.910610 2.810178 3.775720 3.922737 15 H 4.284878 5.300978 4.404944 4.206649 3.920026 16 H 3.549618 4.410453 4.103285 3.218174 3.312073 6 7 8 9 10 6 H 0.000000 7 H 2.417866 0.000000 8 H 3.040761 1.824087 0.000000 9 C 3.018125 4.284900 3.549665 0.000000 10 H 3.910591 5.300996 4.410490 1.085112 0.000000 11 H 2.810143 4.404972 4.103338 1.084103 1.752292 12 C 3.775689 4.206683 3.218254 1.508021 2.137438 13 C 3.922663 3.920018 3.312118 2.499188 3.303316 14 H 4.614273 4.827787 3.492942 2.201611 2.434728 15 H 4.827721 4.365578 3.662571 3.482112 4.190318 16 H 3.492827 3.662515 3.578663 2.752625 3.677553 11 12 13 14 15 11 H 0.000000 12 C 2.142294 0.000000 13 C 2.673388 1.315960 0.000000 14 H 3.053620 1.076562 2.072869 0.000000 15 H 3.735984 2.092416 1.073645 2.417865 0.000000 16 H 2.516455 2.090807 1.073501 3.040761 1.824086 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): 4.8606201 2.9104338 2.0616153 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5198961198 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) = -231.688926632 A.U. after 9 cycles Convg = 0.2930D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256293 0.000610404 -0.000615560 2 1 -0.000029302 0.000031709 -0.000155978 3 1 -0.000086981 0.000133383 -0.000027868 4 6 0.000623912 -0.000127906 -0.000171938 5 6 0.002744443 -0.000484793 -0.000055223 6 1 -0.000035489 -0.000052915 0.000000258 7 1 0.000287346 -0.000111727 0.000024133 8 1 0.000328476 0.000000997 -0.000014772 9 6 0.000256592 0.000610450 0.000615686 10 1 0.000029292 0.000031695 0.000155993 11 1 0.000087042 0.000133379 0.000027838 12 6 -0.000623717 -0.000127432 0.000171828 13 6 -0.002745128 -0.000483931 0.000054821 14 1 0.000035550 -0.000052880 -0.000000280 15 1 -0.000287418 -0.000111586 -0.000024166 16 1 -0.000328325 0.000001154 0.000015228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745128 RMS 0.000621958 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 = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 2.06540 # 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 0.729274 -1.159341 -0.277511 2 1 0 1.207400 -2.094364 -0.004265 3 1 0 0.695794 -1.109008 -1.359935 4 6 0 1.514804 0.001437 0.278903 5 6 0 1.661452 1.159517 -0.328570 6 1 0 1.930722 -0.142809 1.261377 7 1 0 2.195601 1.973795 0.123457 8 1 0 1.247299 1.343660 -1.301759 9 6 0 -0.729698 -1.159091 0.277494 10 1 0 -1.208152 -2.093940 0.004227 11 1 0 -0.696199 -1.108794 1.359919 12 6 0 -1.514820 0.001975 -0.278895 13 6 0 -1.661013 1.160113 0.328580 14 1 0 -1.930829 -0.142119 -1.261352 15 1 0 -2.194875 1.974588 -0.123430 16 1 0 -1.246756 1.344105 1.301752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085144 0.000000 3 H 1.084111 1.752287 0.000000 4 C 1.507998 2.137068 2.142348 0.000000 5 C 2.499733 3.301375 2.672530 1.315933 0.000000 6 H 2.201134 2.435900 3.054482 1.076591 2.072798 7 H 3.482446 4.188409 3.735444 2.092330 1.073635 8 H 2.753624 3.674928 2.514582 2.090841 1.073558 9 C 1.560971 2.169441 2.171569 2.526780 3.385389 10 H 2.169441 2.415568 2.540874 3.446816 4.350904 11 H 2.171568 2.540873 3.055364 2.699953 3.681678 12 C 2.526780 3.446816 2.699953 3.080545 3.380987 13 C 3.385363 4.350885 3.681647 3.380948 3.386830 14 H 3.013110 3.903846 2.800668 3.776954 3.933042 15 H 4.289044 5.305284 4.403802 4.221009 3.946856 16 H 3.558934 4.421723 4.108022 3.236541 3.339117 6 7 8 9 10 6 H 0.000000 7 H 2.417650 0.000000 8 H 3.040777 1.824168 0.000000 9 C 3.013087 4.289065 3.558978 0.000000 10 H 3.903828 5.305301 4.421758 1.085143 0.000000 11 H 2.800635 4.403828 4.108071 1.084111 1.752287 12 C 3.776924 4.221040 3.236614 1.507998 2.137069 13 C 3.932973 3.946849 3.339158 2.499733 3.301386 14 H 4.612563 4.839649 3.508514 2.201135 2.435890 15 H 4.839588 4.397412 3.692572 3.482445 4.188417 16 H 3.508406 3.692521 3.605355 2.753624 3.674945 11 12 13 14 15 11 H 0.000000 12 C 2.142349 0.000000 13 C 2.672539 1.315933 0.000000 14 H 3.054478 1.076591 2.072798 0.000000 15 H 3.735451 2.092330 1.073635 2.417650 0.000000 16 H 2.514600 2.090841 1.073557 3.040776 1.824166 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): 4.8746132 2.8871863 2.0531623 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3535410187 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) = -231.689123567 A.U. after 9 cycles Convg = 0.3139D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234879 0.000573109 -0.000554967 2 1 -0.000026091 0.000029009 -0.000140217 3 1 -0.000077929 0.000121981 -0.000026299 4 6 0.000571183 -0.000096127 -0.000161593 5 6 0.002548378 -0.000474480 -0.000066665 6 1 -0.000036210 -0.000043951 0.000000102 7 1 0.000264283 -0.000105560 0.000020106 8 1 0.000308350 -0.000004760 -0.000013730 9 6 0.000235160 0.000573171 0.000555087 10 1 0.000026067 0.000028978 0.000140230 11 1 0.000077987 0.000121973 0.000026269 12 6 -0.000570978 -0.000095669 0.000161527 13 6 -0.002549098 -0.000473732 0.000066136 14 1 0.000036270 -0.000043910 -0.000000117 15 1 -0.000264356 -0.000105426 -0.000020146 16 1 -0.000308136 -0.000004608 0.000014279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549098 RMS 0.000577392 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 = 0.14461 NET REACTION COORDINATE UP TO THIS POINT = 2.21001 # 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 0.728151 -1.156528 -0.280118 2 1 0 1.206113 -2.093192 -0.012133 3 1 0 0.691189 -1.101944 -1.362231 4 6 0 1.517513 0.000647 0.278302 5 6 0 1.673829 1.157476 -0.329087 6 1 0 1.928903 -0.145715 1.262400 7 1 0 2.211398 1.968491 0.124719 8 1 0 1.264635 1.343814 -1.304012 9 6 0 -0.728574 -1.156278 0.280101 10 1 0 -1.206865 -2.092769 0.012096 11 1 0 -0.691591 -1.101731 1.362215 12 6 0 -1.517528 0.001188 -0.278295 13 6 0 -1.673392 1.158076 0.329097 14 1 0 -1.929007 -0.145024 -1.262378 15 1 0 -2.210674 1.969290 -0.124693 16 1 0 -1.264095 1.344265 1.304007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085174 0.000000 3 H 1.084119 1.752280 0.000000 4 C 1.507973 2.136700 2.142398 0.000000 5 C 2.500264 3.299403 2.671693 1.315906 0.000000 6 H 2.200662 2.437115 3.055323 1.076621 2.072728 7 H 3.482766 4.186478 3.734920 2.092241 1.073623 8 H 2.754612 3.672246 2.512760 2.090877 1.073611 9 C 1.560735 2.169383 2.171620 2.526537 3.390591 10 H 2.169383 2.413100 2.544232 3.446084 4.356477 11 H 2.171619 2.544231 3.055272 2.696340 3.682354 12 C 2.526537 3.446084 2.696340 3.085657 3.394752 13 C 3.390567 4.356458 3.682325 3.394716 3.411318 14 H 3.008067 3.897108 2.791253 3.778018 3.943091 15 H 4.293203 5.309507 4.402816 4.235250 3.973687 16 H 3.568258 4.432862 4.112894 3.254954 3.366495 6 7 8 9 10 6 H 0.000000 7 H 2.417435 0.000000 8 H 3.040794 1.824241 0.000000 9 C 3.008045 4.293223 3.568299 0.000000 10 H 3.897091 5.309523 4.432894 1.085174 0.000000 11 H 2.791222 4.402840 4.112940 1.084119 1.752280 12 C 3.777990 4.235280 3.255023 1.507973 2.136701 13 C 3.943026 3.973680 3.366533 2.500263 3.299413 14 H 4.610637 4.851179 3.523878 2.200663 2.437105 15 H 4.851121 4.429101 3.722873 3.482766 4.186486 16 H 3.523778 3.722826 3.632663 2.754612 3.672262 11 12 13 14 15 11 H 0.000000 12 C 2.142399 0.000000 13 C 2.671701 1.315906 0.000000 14 H 3.055319 1.076621 2.072728 0.000000 15 H 3.734926 2.092241 1.073623 2.417434 0.000000 16 H 2.512776 2.090876 1.073610 3.040793 1.824240 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): 4.8889599 2.8641342 2.0447590 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1890234134 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) = -231.689306072 A.U. after 9 cycles Convg = 0.3366D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213362 0.000535522 -0.000495422 2 1 -0.000022699 0.000026001 -0.000124648 3 1 -0.000068916 0.000110866 -0.000024303 4 6 0.000521610 -0.000065756 -0.000150616 5 6 0.002363043 -0.000464293 -0.000079630 6 1 -0.000036919 -0.000034781 -0.000000652 7 1 0.000242881 -0.000098297 0.000016354 8 1 0.000288968 -0.000009982 -0.000012932 9 6 0.000213625 0.000535569 0.000495558 10 1 0.000022675 0.000025975 0.000124657 11 1 0.000068974 0.000110863 0.000024256 12 6 -0.000521415 -0.000065323 0.000150572 13 6 -0.002363786 -0.000463653 0.000078982 14 1 0.000036977 -0.000034738 0.000000638 15 1 -0.000242960 -0.000098154 -0.000016403 16 1 -0.000288697 -0.000009819 0.000013589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002363786 RMS 0.000535167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 2.35463 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727064 -1.153702 -0.282622 2 1 0 1.204816 -2.091949 -0.019729 3 1 0 0.686769 -1.094996 -1.364406 4 6 0 1.520179 -0.000063 0.277721 5 6 0 1.686234 1.155348 -0.329727 6 1 0 1.926900 -0.148341 1.263503 7 1 0 2.227140 1.963158 0.125803 8 1 0 1.282160 1.343689 -1.306458 9 6 0 -0.727485 -1.153452 0.282605 10 1 0 -1.205567 -2.091525 0.019693 11 1 0 -0.687169 -1.094783 1.364391 12 6 0 -1.520193 0.000479 -0.277714 13 6 0 -1.685798 1.155952 0.329737 14 1 0 -1.927001 -0.147649 -1.263483 15 1 0 -2.226419 1.963962 -0.125777 16 1 0 -1.281625 1.344146 1.306455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085203 0.000000 3 H 1.084125 1.752268 0.000000 4 C 1.507945 2.136333 2.142436 0.000000 5 C 2.500787 3.297392 2.670868 1.315880 0.000000 6 H 2.200196 2.438381 3.056139 1.076650 2.072657 7 H 3.483081 4.184521 3.734403 2.092154 1.073613 8 H 2.755601 3.669504 2.510983 2.090920 1.073663 9 C 1.560511 2.169324 2.171676 2.526326 3.395813 10 H 2.169324 2.410705 2.547496 3.445357 4.361971 11 H 2.171676 2.547495 3.055166 2.692888 3.683227 12 C 2.526326 3.445357 2.692888 3.090691 3.408460 13 C 3.395790 4.361953 3.683201 3.408426 3.435912 14 H 3.003047 3.890437 2.781986 3.778908 3.952868 15 H 4.297382 5.313665 4.402056 4.249377 4.000538 16 H 3.577603 4.443861 4.117947 3.273423 3.394248 6 7 8 9 10 6 H 0.000000 7 H 2.417215 0.000000 8 H 3.040813 1.824308 0.000000 9 C 3.003027 4.297400 3.577640 0.000000 10 H 3.890421 5.313679 4.443890 1.085203 0.000000 11 H 2.781958 4.402079 4.117990 1.084125 1.752268 12 C 3.778882 4.249405 3.273486 1.507946 2.136334 13 C 3.952808 4.000532 3.394284 2.500787 3.297402 14 H 4.608494 4.862356 3.539019 2.200197 2.438373 15 H 4.862302 4.460659 3.753515 3.483080 4.184528 16 H 3.538926 3.753471 3.660644 2.755601 3.669520 11 12 13 14 15 11 H 0.000000 12 C 2.142437 0.000000 13 C 2.670876 1.315881 0.000000 14 H 3.056136 1.076650 2.072657 0.000000 15 H 3.734409 2.092154 1.073613 2.417215 0.000000 16 H 2.510997 2.090920 1.073662 3.040813 1.824307 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): 4.9036438 2.8412550 2.0363904 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0258357926 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) = -231.689474844 A.U. after 9 cycles Convg = 0.3650D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192675 0.000499854 -0.000437265 2 1 -0.000018683 0.000021713 -0.000109034 3 1 -0.000060080 0.000099739 -0.000024057 4 6 0.000474518 -0.000032936 -0.000140157 5 6 0.002186976 -0.000455340 -0.000092620 6 1 -0.000037276 -0.000025988 -0.000000969 7 1 0.000222257 -0.000091549 0.000012430 8 1 0.000270121 -0.000016149 -0.000011611 9 6 0.000192916 0.000499899 0.000437410 10 1 0.000018646 0.000021707 0.000109040 11 1 0.000060134 0.000099731 0.000024004 12 6 -0.000474312 -0.000032506 0.000140142 13 6 -0.002187762 -0.000454810 0.000091839 14 1 0.000037333 -0.000025939 0.000000964 15 1 -0.000222326 -0.000091440 -0.000012484 16 1 -0.000269786 -0.000015986 0.000012369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002187762 RMS 0.000495160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 2.49925 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726020 -1.150865 -0.285006 2 1 0 1.203516 -2.090635 -0.027010 3 1 0 0.682566 -1.088189 -1.366452 4 6 0 1.522797 -0.000680 0.277171 5 6 0 1.698667 1.153125 -0.330511 6 1 0 1.924699 -0.150648 1.264704 7 1 0 2.242816 1.957806 0.126662 8 1 0 1.299877 1.343228 -1.309124 9 6 0 -0.726440 -1.150614 0.284990 10 1 0 -1.204267 -2.090211 0.026975 11 1 0 -0.682963 -1.087975 1.366437 12 6 0 -1.522810 -0.000137 -0.277165 13 6 0 -1.698234 1.153734 0.330522 14 1 0 -1.924797 -0.149956 -1.264686 15 1 0 -2.242098 1.958617 -0.126636 16 1 0 -1.299346 1.343691 1.309122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085234 0.000000 3 H 1.084132 1.752254 0.000000 4 C 1.507919 2.135972 2.142466 0.000000 5 C 2.501296 3.295340 2.670041 1.315856 0.000000 6 H 2.199742 2.439709 3.056937 1.076678 2.072589 7 H 3.483386 4.182539 3.733879 2.092069 1.073600 8 H 2.756561 3.666676 2.509212 2.090960 1.073711 9 C 1.560299 2.169265 2.171740 2.526158 3.401058 10 H 2.169265 2.408388 2.550652 3.444650 4.367385 11 H 2.171740 2.550652 3.055054 2.689626 3.684336 12 C 2.526157 3.444650 2.689626 3.095643 3.422101 13 C 3.401038 4.367369 3.684311 3.422069 3.460621 14 H 2.998069 3.883866 2.772901 3.779617 3.962347 15 H 4.301590 5.317764 4.401571 4.263371 4.027407 16 H 3.586943 4.454678 4.123192 3.291921 3.422396 6 7 8 9 10 6 H 0.000000 7 H 2.417006 0.000000 8 H 3.040832 1.824368 0.000000 9 C 2.998051 4.301607 3.586977 0.000000 10 H 3.883852 5.317778 4.454705 1.085233 0.000000 11 H 2.772875 4.401592 4.123231 1.084132 1.752253 12 C 3.779594 4.263397 3.291980 1.507920 2.135972 13 C 3.962291 4.027402 3.422428 2.501296 3.295349 14 H 4.606130 4.873142 3.553885 2.199743 2.439700 15 H 4.873091 4.492061 3.784517 3.483385 4.182546 16 H 3.553799 3.784477 3.689332 2.756561 3.666690 11 12 13 14 15 11 H 0.000000 12 C 2.142467 0.000000 13 C 2.670048 1.315856 0.000000 14 H 3.056933 1.076678 2.072590 0.000000 15 H 3.733884 2.092068 1.073600 2.417006 0.000000 16 H 2.509226 2.090960 1.073709 3.040831 1.824367 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): 4.9186763 2.8185435 2.0280590 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8639281683 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) = -231.689630548 A.U. after 9 cycles Convg = 0.3960D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172555 0.000464566 -0.000381185 2 1 -0.000014923 0.000018388 -0.000093839 3 1 -0.000051554 0.000088840 -0.000023614 4 6 0.000430211 -0.000001711 -0.000129354 5 6 0.002018747 -0.000448634 -0.000105370 6 1 -0.000037829 -0.000017035 -0.000001848 7 1 0.000203393 -0.000083997 0.000009198 8 1 0.000252217 -0.000021031 -0.000011570 9 6 0.000172818 0.000464641 0.000381332 10 1 0.000014882 0.000018273 0.000093845 11 1 0.000051607 0.000088832 0.000023565 12 6 -0.000430020 -0.000001257 0.000129360 13 6 -0.002019576 -0.000448212 0.000104446 14 1 0.000037886 -0.000016982 0.000001845 15 1 -0.000203486 -0.000083822 -0.000009262 16 1 -0.000251818 -0.000020860 0.000012452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019576 RMS 0.000457196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 2.64387 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725027 -1.148024 -0.287251 2 1 0 1.202221 -2.089245 -0.033911 3 1 0 0.678616 -1.081564 -1.368354 4 6 0 1.525356 -0.001193 0.276657 5 6 0 1.711129 1.150803 -0.331462 6 1 0 1.922270 -0.152588 1.266018 7 1 0 2.258423 1.952443 0.127270 8 1 0 1.317813 1.342411 -1.312049 9 6 0 -0.725446 -1.147773 0.287235 10 1 0 -1.202972 -2.088820 0.033878 11 1 0 -0.679010 -1.081350 1.368339 12 6 0 -1.525369 -0.000648 -0.276651 13 6 0 -1.710698 1.151417 0.331473 14 1 0 -1.922365 -0.151896 -1.266002 15 1 0 -2.257708 1.953260 -0.127245 16 1 0 -1.317287 1.342881 1.312048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085261 0.000000 3 H 1.084137 1.752233 0.000000 4 C 1.507893 2.135610 2.142482 0.000000 5 C 2.501790 3.293240 2.669211 1.315832 0.000000 6 H 2.199302 2.441091 3.057710 1.076707 2.072523 7 H 3.483680 4.180524 3.733347 2.091984 1.073589 8 H 2.757512 3.663777 2.507469 2.091013 1.073760 9 C 1.560098 2.169194 2.171807 2.526038 3.406337 10 H 2.169194 2.406148 2.553662 3.443966 4.372712 11 H 2.171807 2.553661 3.054936 2.686585 3.685729 12 C 2.526037 3.443966 2.686585 3.100495 3.435660 13 C 3.406318 4.372698 3.685707 3.435631 3.485453 14 H 2.993144 3.877423 2.764030 3.780118 3.971482 15 H 4.305841 5.321810 4.401420 4.277218 4.054294 16 H 3.596305 4.465312 4.128694 3.310467 3.450989 6 7 8 9 10 6 H 0.000000 7 H 2.416796 0.000000 8 H 3.040859 1.824425 0.000000 9 C 2.993127 4.305857 3.596337 0.000000 10 H 3.877409 5.321822 4.465336 1.085261 0.000000 11 H 2.764006 4.401440 4.128729 1.084137 1.752232 12 C 3.780096 4.277242 3.310520 1.507893 2.135611 13 C 3.971430 4.054289 3.451018 2.501790 3.293248 14 H 4.603515 4.883487 3.568450 2.199303 2.441084 15 H 4.883440 4.523297 3.815920 3.483680 4.180531 16 H 3.568371 3.815884 3.718822 2.757513 3.663790 11 12 13 14 15 11 H 0.000000 12 C 2.142483 0.000000 13 C 2.669217 1.315832 0.000000 14 H 3.057707 1.076707 2.072524 0.000000 15 H 3.733352 2.091984 1.073589 2.416796 0.000000 16 H 2.507481 2.091012 1.073759 3.040858 1.824423 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): 4.9340476 2.7960021 2.0197651 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7032283683 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) = -231.689773882 A.U. after 9 cycles Convg = 0.4356D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154467 0.000431847 -0.000326849 2 1 -0.000010213 0.000012777 -0.000078805 3 1 -0.000043679 0.000078611 -0.000024958 4 6 0.000386342 0.000030568 -0.000119808 5 6 0.001859326 -0.000441377 -0.000118815 6 1 -0.000038656 -0.000008320 -0.000002900 7 1 0.000185103 -0.000077012 0.000005598 8 1 0.000235458 -0.000027642 -0.000008503 9 6 0.000154678 0.000431851 0.000327043 10 1 0.000010180 0.000012797 0.000078808 11 1 0.000043728 0.000078602 0.000024865 12 6 -0.000386144 0.000030979 0.000119852 13 6 -0.001860215 -0.000441086 0.000117729 14 1 0.000038716 -0.000008257 0.000002905 15 1 -0.000185187 -0.000076868 -0.000005680 16 1 -0.000234968 -0.000027470 0.000009519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860215 RMS 0.000421424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 2.78849 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724090 -1.145183 -0.289344 2 1 0 1.200943 -2.087784 -0.040405 3 1 0 0.674935 -1.075132 -1.370107 4 6 0 1.527843 -0.001586 0.276188 5 6 0 1.723615 1.148372 -0.332603 6 1 0 1.919578 -0.154118 1.267468 7 1 0 2.273943 1.947084 0.127576 8 1 0 1.335965 1.341171 -1.315259 9 6 0 -0.724507 -1.144932 0.289329 10 1 0 -1.201694 -2.087360 0.040373 11 1 0 -0.675327 -1.074919 1.370093 12 6 0 -1.527854 -0.001039 -0.276182 13 6 0 -1.723186 1.148991 0.332614 14 1 0 -1.919671 -0.153426 -1.267453 15 1 0 -2.273230 1.947906 -0.127552 16 1 0 -1.335443 1.341647 1.315259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085291 0.000000 3 H 1.084145 1.752214 0.000000 4 C 1.507866 2.135256 2.142484 0.000000 5 C 2.502262 3.291090 2.668354 1.315810 0.000000 6 H 2.198878 2.442546 3.058464 1.076735 2.072464 7 H 3.483961 4.178482 3.732784 2.091904 1.073577 8 H 2.758414 3.660767 2.505692 2.091056 1.073805 9 C 1.559902 2.169114 2.171874 2.525964 3.411648 10 H 2.169113 2.403995 2.556520 3.443317 4.377956 11 H 2.171874 2.556519 3.054816 2.683771 3.687427 12 C 2.525963 3.443317 2.683771 3.105221 3.449113 13 C 3.411631 4.377943 3.687406 3.449086 3.510406 14 H 2.988268 3.871126 2.755369 3.780374 3.980220 15 H 4.310139 5.325812 4.401634 4.290883 4.081185 16 H 3.605655 4.475721 4.134444 3.329016 3.480034 6 7 8 9 10 6 H 0.000000 7 H 2.416604 0.000000 8 H 3.040883 1.824474 0.000000 9 C 2.988253 4.310154 3.605684 0.000000 10 H 3.871114 5.325823 4.475743 1.085291 0.000000 11 H 2.755347 4.401652 4.134477 1.084145 1.752214 12 C 3.780354 4.290905 3.329064 1.507866 2.135257 13 C 3.980173 4.081180 3.480061 2.502262 3.291097 14 H 4.600614 4.893326 3.582635 2.198879 2.442539 15 H 4.893284 4.554324 3.847735 3.483960 4.178487 16 H 3.582563 3.847702 3.749139 2.758414 3.660780 11 12 13 14 15 11 H 0.000000 12 C 2.142485 0.000000 13 C 2.668360 1.315810 0.000000 14 H 3.058461 1.076735 2.072464 0.000000 15 H 3.732788 2.091904 1.073577 2.416604 0.000000 16 H 2.505703 2.091055 1.073803 3.040882 1.824472 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): 4.9497715 2.7736490 2.0115242 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5441050499 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) = -231.689905568 A.U. after 9 cycles Convg = 0.4730D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136482 0.000398509 -0.000277554 2 1 -0.000006184 0.000009186 -0.000064810 3 1 -0.000035766 0.000067572 -0.000025123 4 6 0.000345510 0.000062154 -0.000110212 5 6 0.001707579 -0.000437095 -0.000129645 6 1 -0.000039421 0.000000402 -0.000004604 7 1 0.000168767 -0.000068911 0.000002940 8 1 0.000219725 -0.000032312 -0.000008289 9 6 0.000136715 0.000398591 0.000277696 10 1 0.000006098 0.000009071 0.000064805 11 1 0.000035823 0.000067568 0.000025088 12 6 -0.000345301 0.000062559 0.000110256 13 6 -0.001708517 -0.000436869 0.000128423 14 1 0.000039477 0.000000464 0.000004605 15 1 -0.000168851 -0.000068772 -0.000003018 16 1 -0.000219172 -0.000032119 0.000009440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708517 RMS 0.000387828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 2.93310 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723220 -1.142357 -0.291262 2 1 0 1.199693 -2.086245 -0.046400 3 1 0 0.671577 -1.068976 -1.371689 4 6 0 1.530241 -0.001842 0.275766 5 6 0 1.736122 1.145832 -0.333956 6 1 0 1.916587 -0.155178 1.269065 7 1 0 2.289371 1.941739 0.127558 8 1 0 1.354378 1.339495 -1.318806 9 6 0 -0.723636 -1.142105 0.291247 10 1 0 -1.200444 -2.085820 0.046369 11 1 0 -0.671967 -1.068761 1.371676 12 6 0 -1.530251 -0.001294 -0.275761 13 6 0 -1.735695 1.146455 0.333967 14 1 0 -1.916676 -0.154486 -1.269052 15 1 0 -2.288660 1.942566 -0.127535 16 1 0 -1.353860 1.339977 1.318807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085315 0.000000 3 H 1.084147 1.752180 0.000000 4 C 1.507838 2.134898 2.142472 0.000000 5 C 2.502718 3.288885 2.667493 1.315790 0.000000 6 H 2.198469 2.444055 3.059193 1.076763 2.072407 7 H 3.484233 4.176399 3.732211 2.091829 1.073567 8 H 2.759310 3.657682 2.503945 2.091117 1.073854 9 C 1.559714 2.169009 2.171940 2.525945 3.417008 10 H 2.169009 2.401930 2.559165 3.442706 4.383109 11 H 2.171940 2.559164 3.054695 2.681241 3.689511 12 C 2.525945 3.442706 2.681241 3.109790 3.462438 13 C 3.416992 4.383097 3.689493 3.462414 3.535483 14 H 2.983456 3.865013 2.746976 3.780343 3.988504 15 H 4.314508 5.329776 4.402307 4.304344 4.108073 16 H 3.615047 4.485914 4.140558 3.347604 3.509603 6 7 8 9 10 6 H 0.000000 7 H 2.416416 0.000000 8 H 3.040921 1.824522 0.000000 9 C 2.983443 4.314521 3.615072 0.000000 10 H 3.865003 5.329787 4.485933 1.085315 0.000000 11 H 2.746957 4.402324 4.140587 1.084147 1.752180 12 C 3.780325 4.304364 3.347647 1.507839 2.134898 13 C 3.988461 4.108069 3.509626 2.502718 3.288892 14 H 4.597384 4.902602 3.596421 2.198470 2.444048 15 H 4.902563 4.585132 3.880019 3.484233 4.176404 16 H 3.596357 3.879990 3.780417 2.759310 3.657693 11 12 13 14 15 11 H 0.000000 12 C 2.142472 0.000000 13 C 2.667497 1.315790 0.000000 14 H 3.059190 1.076763 2.072408 0.000000 15 H 3.732214 2.091829 1.073567 2.416415 0.000000 16 H 2.503955 2.091116 1.073852 3.040920 1.824519 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): 4.9658003 2.7514931 2.0033329 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3862608803 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) = -231.690026342 A.U. after 9 cycles Convg = 0.5230D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122055 0.000369062 -0.000228209 2 1 0.000000378 0.000000930 -0.000050582 3 1 -0.000028909 0.000058268 -0.000029913 4 6 0.000306726 0.000095703 -0.000102397 5 6 0.001566387 -0.000431966 -0.000142235 6 1 -0.000040585 0.000009245 -0.000006544 7 1 0.000151447 -0.000062533 -0.000000173 8 1 0.000205633 -0.000039173 -0.000002970 9 6 0.000122253 0.000369084 0.000228462 10 1 -0.000000417 0.000000925 0.000050582 11 1 0.000028948 0.000058248 0.000029772 12 6 -0.000306523 0.000096150 0.000102500 13 6 -0.001567386 -0.000431908 0.000140802 14 1 0.000040646 0.000009325 0.000006565 15 1 -0.000151545 -0.000062380 0.000000073 16 1 -0.000204996 -0.000038979 0.000004266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567386 RMS 0.000356997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 3.07772 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722421 -1.139550 -0.292998 2 1 0 1.198498 -2.084646 -0.051902 3 1 0 0.668542 -1.063077 -1.373114 4 6 0 1.532536 -0.001945 0.275401 5 6 0 1.748637 1.143172 -0.335546 6 1 0 1.913251 -0.155715 1.270838 7 1 0 2.304643 1.936433 0.127172 8 1 0 1.373039 1.337299 -1.322712 9 6 0 -0.722835 -1.139298 0.292984 10 1 0 -1.199248 -2.084221 0.051872 11 1 0 -0.668929 -1.062863 1.373101 12 6 0 -1.532546 -0.001396 -0.275397 13 6 0 -1.748212 1.143801 0.335557 14 1 0 -1.913337 -0.155023 -1.270826 15 1 0 -2.303935 1.937266 -0.127149 16 1 0 -1.372527 1.337788 1.322714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085350 0.000000 3 H 1.084159 1.752158 0.000000 4 C 1.507816 2.134561 2.142450 0.000000 5 C 2.503148 3.286628 2.666588 1.315770 0.000000 6 H 2.198088 2.445667 3.059917 1.076793 2.072360 7 H 3.484485 4.174290 3.731587 2.091753 1.073551 8 H 2.760144 3.654468 2.502132 2.091167 1.073897 9 C 1.559532 2.168906 2.172009 2.525981 3.422411 10 H 2.168906 2.399992 2.561632 3.442163 4.388188 11 H 2.172009 2.561632 3.054591 2.678981 3.691977 12 C 2.525981 3.442163 2.678981 3.114178 3.475603 13 C 3.422397 4.388177 3.691960 3.475581 3.560665 14 H 2.978701 3.859112 2.738818 3.779986 3.996263 15 H 4.318927 5.333712 4.403420 4.317534 4.134895 16 H 3.624436 4.495864 4.147000 3.366176 3.539685 6 7 8 9 10 6 H 0.000000 7 H 2.416245 0.000000 8 H 3.040957 1.824557 0.000000 9 C 2.978689 4.318939 3.624458 0.000000 10 H 3.859102 5.333721 4.495881 1.085349 0.000000 11 H 2.738801 4.403435 4.147025 1.084159 1.752158 12 C 3.779970 4.317552 3.366214 1.507816 2.134562 13 C 3.996224 4.134891 3.539704 2.503148 3.286634 14 H 4.593782 4.911205 3.609707 2.198089 2.445661 15 H 4.911170 4.615589 3.912731 3.484485 4.174295 16 H 3.609651 3.912706 3.812664 2.760145 3.654478 11 12 13 14 15 11 H 0.000000 12 C 2.142450 0.000000 13 C 2.666592 1.315770 0.000000 14 H 3.059914 1.076793 2.072360 0.000000 15 H 3.731591 2.091752 1.073551 2.416244 0.000000 16 H 2.502142 2.091167 1.073895 3.040956 1.824555 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): 4.9821364 2.7295648 1.9952150 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2300545612 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) = -231.690136975 A.U. after 8 cycles Convg = 0.8115D-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 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 -0.000106405 0.000337521 -0.000187701 2 1 0.000003355 -0.000000962 -0.000037939 3 1 -0.000021947 0.000047875 -0.000028657 4 6 0.000269150 0.000125091 -0.000094888 5 6 0.001431255 -0.000431060 -0.000151716 6 1 -0.000042845 0.000017984 -0.000010287 7 1 0.000138278 -0.000052785 -0.000001187 8 1 0.000191504 -0.000044057 -0.000001027 9 6 0.000106615 0.000337591 0.000187848 10 1 -0.000003474 -0.000001113 0.000037924 11 1 0.000022011 0.000047880 0.000028643 12 6 -0.000268913 0.000125504 0.000094993 13 6 -0.001432336 -0.000431042 0.000150178 14 1 0.000042907 0.000018058 0.000010290 15 1 -0.000138368 -0.000052622 0.000001096 16 1 -0.000190788 -0.000043863 0.000002431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432336 RMS 0.000328124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14458 NET REACTION COORDINATE UP TO THIS POINT = 3.22230 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721704 -1.136782 -0.294520 2 1 0 1.197354 -2.082962 -0.056766 3 1 0 0.665902 -1.057557 -1.374338 4 6 0 1.534698 -0.001878 0.275094 5 6 0 1.761148 1.140395 -0.337397 6 1 0 1.909510 -0.155661 1.272798 7 1 0 2.319771 1.931177 0.126394 8 1 0 1.391978 1.334578 -1.327026 9 6 0 -0.722118 -1.136529 0.294505 10 1 0 -1.198104 -2.082537 0.056738 11 1 0 -0.666286 -1.057341 1.374326 12 6 0 -1.534707 -0.001327 -0.275090 13 6 0 -1.760725 1.141028 0.337408 14 1 0 -1.909592 -0.154969 -1.272788 15 1 0 -2.319066 1.932016 -0.126371 16 1 0 -1.391471 1.335073 1.327030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085370 0.000000 3 H 1.084158 1.752111 0.000000 4 C 1.507788 2.134207 2.142403 0.000000 5 C 2.503561 3.284304 2.665672 1.315756 0.000000 6 H 2.197718 2.447324 3.060606 1.076822 2.072317 7 H 3.484732 4.172131 3.730953 2.091687 1.073544 8 H 2.760970 3.651166 2.500347 2.091237 1.073946 9 C 1.559350 2.168755 2.172066 2.526070 3.427870 10 H 2.168755 2.398146 2.563802 3.441661 4.393155 11 H 2.172066 2.563801 3.054485 2.677059 3.694926 12 C 2.526069 3.441661 2.677059 3.118325 3.488563 13 C 3.427858 4.393145 3.694911 3.488544 3.585938 14 H 2.974002 3.853438 2.730960 3.779221 4.003406 15 H 4.323433 5.337612 4.405110 4.330429 4.161651 16 H 3.633868 4.505537 4.153895 3.384741 3.570325 6 7 8 9 10 6 H 0.000000 7 H 2.416081 0.000000 8 H 3.041009 1.824598 0.000000 9 C 2.973991 4.323444 3.633887 0.000000 10 H 3.853430 5.337621 4.505552 1.085369 0.000000 11 H 2.730945 4.405124 4.153917 1.084158 1.752111 12 C 3.779207 4.330446 3.384774 1.507788 2.134208 13 C 4.003372 4.161648 3.570342 2.503561 3.284310 14 H 4.589722 4.919068 3.622438 2.197718 2.447319 15 H 4.919036 4.645718 3.945928 3.484731 4.172136 16 H 3.622389 3.945908 3.845985 2.760970 3.651176 11 12 13 14 15 11 H 0.000000 12 C 2.142404 0.000000 13 C 2.665675 1.315756 0.000000 14 H 3.060604 1.076822 2.072318 0.000000 15 H 3.730955 2.091686 1.073544 2.416081 0.000000 16 H 2.500355 2.091236 1.073943 3.041008 1.824595 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): 4.9987281 2.7079046 1.9871798 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0758739641 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) = -231.690238225 A.U. after 9 cycles Convg = 0.6089D-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 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 -0.000096226 0.000313303 -0.000143910 2 1 0.000011893 -0.000012907 -0.000024825 3 1 -0.000016901 0.000039745 -0.000037623 4 6 0.000234657 0.000162026 -0.000089597 5 6 0.001306597 -0.000430824 -0.000159210 6 1 -0.000044528 0.000026476 -0.000014397 7 1 0.000121708 -0.000047215 -0.000004310 8 1 0.000179778 -0.000050984 0.000006536 9 6 0.000096403 0.000313305 0.000144247 10 1 -0.000011938 -0.000012898 0.000024824 11 1 0.000016931 0.000039710 0.000037414 12 6 -0.000234449 0.000162465 0.000089722 13 6 -0.001307742 -0.000430986 0.000157403 14 1 0.000044594 0.000026575 0.000014435 15 1 -0.000121833 -0.000047036 0.000004160 16 1 -0.000178945 -0.000050755 -0.000004869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307742 RMS 0.000302487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14461 NET REACTION COORDINATE UP TO THIS POINT = 3.36691 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721064 -1.134050 -0.295849 2 1 0 1.196308 -2.081238 -0.061104 3 1 0 0.663594 -1.052332 -1.375417 4 6 0 1.536718 -0.001628 0.274851 5 6 0 1.773632 1.137487 -0.339516 6 1 0 1.905333 -0.154984 1.274959 7 1 0 2.334654 1.925998 0.125195 8 1 0 1.411178 1.331241 -1.331753 9 6 0 -0.721476 -1.133798 0.295835 10 1 0 -1.197057 -2.080812 0.061075 11 1 0 -0.663977 -1.052117 1.375405 12 6 0 -1.536725 -0.001075 -0.274848 13 6 0 -1.773211 1.138125 0.339527 14 1 0 -1.905411 -0.154293 -1.274950 15 1 0 -2.333951 1.926843 -0.125174 16 1 0 -1.410677 1.331743 1.331758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085415 0.000000 3 H 1.084181 1.752099 0.000000 4 C 1.507770 2.133899 2.142361 0.000000 5 C 2.503934 3.281921 2.664692 1.315734 0.000000 6 H 2.197385 2.449129 3.061313 1.076852 2.072282 7 H 3.484946 4.169950 3.730245 2.091612 1.073523 8 H 2.761706 3.647703 2.498442 2.091286 1.073987 9 C 1.559171 2.168627 2.172128 2.526201 3.433361 10 H 2.168627 2.396482 2.565795 3.441255 4.398058 11 H 2.172129 2.565796 3.054418 2.675408 3.698277 12 C 2.526200 3.441255 2.675407 3.122214 3.501281 13 C 3.433350 4.398050 3.698264 3.501264 3.611259 14 H 2.969333 3.848013 2.723299 3.778021 4.009874 15 H 4.327969 5.341493 4.407252 4.342936 4.188229 16 H 3.643290 4.514961 4.161156 3.403243 3.601487 6 7 8 9 10 6 H 0.000000 7 H 2.415939 0.000000 8 H 3.041053 1.824621 0.000000 9 C 2.969324 4.327979 3.643306 0.000000 10 H 3.848006 5.341500 4.514972 1.085415 0.000000 11 H 2.723287 4.407265 4.161175 1.084181 1.752099 12 C 3.778009 4.342951 3.403271 1.507770 2.133899 13 C 4.009844 4.188226 3.601501 2.503934 3.281926 14 H 4.585172 4.926070 3.634529 2.197385 2.449124 15 H 4.926043 4.675313 3.979519 3.484945 4.169953 16 H 3.634488 3.979502 3.880356 2.761707 3.647712 11 12 13 14 15 11 H 0.000000 12 C 2.142361 0.000000 13 C 2.664696 1.315734 0.000000 14 H 3.061312 1.076852 2.072282 0.000000 15 H 3.730248 2.091611 1.073523 2.415938 0.000000 16 H 2.498451 2.091286 1.073985 3.041052 1.824618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0155938 2.6865532 1.9792641 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9241563664 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) = -231.690330947 A.U. after 9 cycles Convg = 0.6520D-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 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 -0.000081791 0.000279881 -0.000115349 2 1 0.000011428 -0.000009189 -0.000014760 3 1 -0.000009788 0.000029583 -0.000030802 4 6 0.000198835 0.000183979 -0.000083295 5 6 0.001187566 -0.000428707 -0.000168818 6 1 -0.000047071 0.000034694 -0.000020103 7 1 0.000112497 -0.000035160 -0.000003330 8 1 0.000168047 -0.000055371 0.000009807 9 6 0.000082019 0.000280001 0.000115430 10 1 -0.000011595 -0.000009417 0.000014732 11 1 0.000009825 0.000029594 0.000030875 12 6 -0.000198592 0.000184422 0.000083450 13 6 -0.001188749 -0.000428852 0.000167053 14 1 0.000047135 0.000034775 0.000020107 15 1 -0.000112542 -0.000035054 0.000003254 16 1 -0.000167225 -0.000055178 -0.000008251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188749 RMS 0.000277929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14461 NET REACTION COORDINATE UP TO THIS POINT = 3.51151 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720526 -1.131395 -0.296909 2 1 0 1.195328 -2.079409 -0.064597 3 1 0 0.661794 -1.047651 -1.376238 4 6 0 1.538545 -0.001168 0.274670 5 6 0 1.786076 1.134464 -0.341948 6 1 0 1.900656 -0.153584 1.277325 7 1 0 2.349356 1.920913 0.123529 8 1 0 1.430677 1.327310 -1.336968 9 6 0 -0.720937 -1.131142 0.296896 10 1 0 -1.196077 -2.078984 0.064572 11 1 0 -0.662176 -1.047434 1.376227 12 6 0 -1.538552 -0.000614 -0.274668 13 6 0 -1.785658 1.135106 0.341958 14 1 0 -1.900730 -0.152893 -1.277319 15 1 0 -2.348654 1.921763 -0.123509 16 1 0 -1.430181 1.327818 1.336973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085420 0.000000 3 H 1.084165 1.752023 0.000000 4 C 1.507737 2.133539 2.142269 0.000000 5 C 2.504305 3.279465 2.663718 1.315732 0.000000 6 H 2.197052 2.450928 3.061950 1.076881 2.072255 7 H 3.485174 4.167703 3.729550 2.091567 1.073524 8 H 2.762475 3.644181 2.496631 2.091379 1.074041 9 C 1.558980 2.168400 2.172163 2.526380 3.438925 10 H 2.168400 2.394891 2.567346 3.440875 4.402811 11 H 2.172164 2.567346 3.054335 2.674186 3.702261 12 C 2.526379 3.440874 2.674185 3.125747 3.513699 13 C 3.438915 4.402803 3.702249 3.513684 3.636621 14 H 2.964735 3.842881 2.716046 3.776282 4.015564 15 H 4.332633 5.345340 4.410164 4.355058 4.214683 16 H 3.652785 4.524035 4.169020 3.421699 3.633245 6 7 8 9 10 6 H 0.000000 7 H 2.415805 0.000000 8 H 3.041128 1.824661 0.000000 9 C 2.964728 4.332643 3.652799 0.000000 10 H 3.842876 5.345348 4.524045 1.085420 0.000000 11 H 2.716037 4.410177 4.169037 1.084166 1.752023 12 C 3.776272 4.355072 3.421722 1.507737 2.133540 13 C 4.015538 4.214682 3.633256 2.504305 3.279470 14 H 4.580038 4.932168 3.645934 2.197052 2.450924 15 H 4.932144 4.704501 4.013627 3.485173 4.167707 16 H 3.645900 4.013615 3.915925 2.762476 3.644188 11 12 13 14 15 11 H 0.000000 12 C 2.142270 0.000000 13 C 2.663720 1.315732 0.000000 14 H 3.061949 1.076881 2.072256 0.000000 15 H 3.729550 2.091566 1.073524 2.415805 0.000000 16 H 2.496636 2.091378 1.074038 3.041126 1.824657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0325965 2.6655577 1.9714591 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7750650556 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) = -231.690415916 A.U. after 9 cycles Convg = 0.6374D-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 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 -0.000077979 0.000266663 -0.000071999 2 1 0.000026109 -0.000031899 -0.000001755 3 1 -0.000007733 0.000023686 -0.000051646 4 6 0.000175891 0.000230905 -0.000083764 5 6 0.001081594 -0.000435197 -0.000169440 6 1 -0.000049437 0.000043393 -0.000025517 7 1 0.000093098 -0.000033877 -0.000007700 8 1 0.000158994 -0.000063993 0.000023087 9 6 0.000078085 0.000266597 0.000072455 10 1 -0.000026150 -0.000031843 0.000001743 11 1 0.000007817 0.000023644 0.000051324 12 6 -0.000175632 0.000231257 0.000083932 13 6 -0.001082880 -0.000435583 0.000167198 14 1 0.000049513 0.000043514 0.000025577 15 1 -0.000093328 -0.000033555 0.000007487 16 1 -0.000157961 -0.000063710 -0.000020983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082880 RMS 0.000259196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14461 NET REACTION COORDINATE UP TO THIS POINT = 3.65612 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720061 -1.128785 -0.297810 2 1 0 1.194511 -2.077603 -0.067687 3 1 0 0.660248 -1.043202 -1.376993 4 6 0 1.540220 -0.000505 0.274548 5 6 0 1.798433 1.131296 -0.344651 6 1 0 1.895478 -0.151492 1.279905 7 1 0 2.363627 1.915957 0.121434 8 1 0 1.450398 1.322646 -1.342597 9 6 0 -0.720471 -1.128531 0.297797 10 1 0 -1.195260 -2.077175 0.067661 11 1 0 -0.660627 -1.042985 1.376981 12 6 0 -1.540225 0.000050 -0.274546 13 6 0 -1.798017 1.131944 0.344662 14 1 0 -1.895547 -0.150801 -1.279900 15 1 0 -2.362930 1.916812 -0.121416 16 1 0 -1.449909 1.323163 1.342604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085502 0.000000 3 H 1.084222 1.752057 0.000000 4 C 1.507737 2.133301 2.142231 0.000000 5 C 2.504605 3.276959 2.662637 1.315696 0.000000 6 H 2.196791 2.453011 3.062686 1.076916 2.072232 7 H 3.485331 4.165467 3.728727 2.091476 1.073487 8 H 2.763057 3.640407 2.494545 2.091400 1.074075 9 C 1.558807 2.168288 2.172231 2.526600 3.444479 10 H 2.168287 2.393602 2.568859 3.440670 4.407549 11 H 2.172231 2.568860 3.054355 2.673173 3.706547 12 C 2.526599 3.440671 2.673171 3.129000 3.525800 13 C 3.444471 4.407544 3.706537 3.525788 3.661913 14 H 2.960128 3.838032 2.708855 3.774042 4.020442 15 H 4.337236 5.349171 4.413362 4.366632 4.240732 16 H 3.662209 4.532889 4.177158 3.440016 3.665429 6 7 8 9 10 6 H 0.000000 7 H 2.415691 0.000000 8 H 3.041167 1.824662 0.000000 9 C 2.960123 4.337243 3.662217 0.000000 10 H 3.838027 5.349175 4.532893 1.085501 0.000000 11 H 2.708848 4.413372 4.177169 1.084222 1.752056 12 C 3.774034 4.366641 3.440032 1.507737 2.133301 13 C 4.020422 4.240730 3.665435 2.504606 3.276963 14 H 4.574328 4.937185 3.656546 2.196791 2.453006 15 H 4.937167 4.732792 4.047937 3.485331 4.165470 16 H 3.656521 4.047928 3.952479 2.763061 3.640415 11 12 13 14 15 11 H 0.000000 12 C 2.142231 0.000000 13 C 2.662640 1.315696 0.000000 14 H 3.062685 1.076916 2.072233 0.000000 15 H 3.728730 2.091475 1.073487 2.415690 0.000000 16 H 2.494554 2.091401 1.074073 3.041166 1.824659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0498567 2.6449601 1.9638337 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6291974610 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) = -231.690493980 A.U. after 9 cycles Convg = 0.7179D-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 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 -0.000059176 0.000222948 -0.000063803 2 1 0.000013189 -0.000007264 0.000003783 3 1 0.000001340 0.000012031 -0.000023676 4 6 0.000134133 0.000225661 -0.000071213 5 6 0.000979185 -0.000425628 -0.000186273 6 1 -0.000053926 0.000050230 -0.000036920 7 1 0.000094319 -0.000013278 -0.000002180 8 1 0.000148096 -0.000064940 0.000024209 9 6 0.000059421 0.000223117 0.000063899 10 1 -0.000013392 -0.000007575 -0.000003810 11 1 -0.000001277 0.000012067 0.000023763 12 6 -0.000133963 0.000226388 0.000071484 13 6 -0.000980474 -0.000425943 0.000184445 14 1 0.000053999 0.000050318 0.000036939 15 1 -0.000094226 -0.000013302 0.000002163 16 1 -0.000147246 -0.000064830 -0.000022809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980474 RMS 0.000237224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14460 NET REACTION COORDINATE UP TO THIS POINT = 3.80072 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719734 -1.126322 -0.298310 2 1 0 1.193727 -2.075604 -0.069428 3 1 0 0.659476 -1.039683 -1.377312 4 6 0 1.541597 0.000412 0.274496 5 6 0 1.810700 1.128045 -0.347739 6 1 0 1.889706 -0.148516 1.282681 7 1 0 2.377786 1.911140 0.118762 8 1 0 1.470389 1.317402 -1.348793 9 6 0 -0.720143 -1.126068 0.298299 10 1 0 -1.194476 -2.075177 0.069407 11 1 0 -0.659853 -1.039462 1.377303 12 6 0 -1.541602 0.000969 -0.274494 13 6 0 -1.810286 1.128696 0.347749 14 1 0 -1.889773 -0.147827 -1.282677 15 1 0 -2.377087 1.912001 -0.118743 16 1 0 -1.469902 1.317923 1.348798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085446 0.000000 3 H 1.084151 1.751890 0.000000 4 C 1.507679 2.132871 2.142057 0.000000 5 C 2.504959 3.274367 2.661650 1.315731 0.000000 6 H 2.196468 2.454843 3.063203 1.076938 2.072225 7 H 3.485579 4.163116 3.728026 2.091493 1.073521 8 H 2.763836 3.636730 2.492838 2.091555 1.074140 9 C 1.558585 2.167888 2.172207 2.526854 3.450153 10 H 2.167889 2.392236 2.569510 3.440382 4.411998 11 H 2.172207 2.569510 3.054265 2.672808 3.711804 12 C 2.526854 3.440382 2.672808 3.131694 3.537456 13 C 3.450145 4.411992 3.711796 3.537444 3.687173 14 H 2.955665 3.833572 2.702412 3.771083 4.024359 15 H 4.342114 5.352956 4.417822 4.377773 4.266684 16 H 3.671758 4.541180 4.186196 3.458192 3.698195 6 7 8 9 10 6 H 0.000000 7 H 2.415597 0.000000 8 H 3.041283 1.824722 0.000000 9 C 2.955660 4.342122 3.671769 0.000000 10 H 3.833567 5.352963 4.541189 1.085446 0.000000 11 H 2.702404 4.417830 4.186208 1.084152 1.751891 12 C 3.771076 4.377785 3.458208 1.507679 2.132873 13 C 4.024340 4.266685 3.698202 2.504959 3.274370 14 H 4.567880 4.941198 3.666328 2.196469 2.454841 15 H 4.941179 4.760801 4.082848 3.485577 4.163119 16 H 3.666304 4.082842 3.990278 2.763835 3.636734 11 12 13 14 15 11 H 0.000000 12 C 2.142057 0.000000 13 C 2.661651 1.315731 0.000000 14 H 3.063202 1.076938 2.072226 0.000000 15 H 3.728026 2.091492 1.073520 2.415597 0.000000 16 H 2.492841 2.091552 1.074136 3.041279 1.824717 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0669988 2.6248637 1.9563404 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4870816541 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) = -231.690565859 A.U. after 9 cycles Convg = 0.7469D-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 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 -0.000071114 0.000241102 -0.000003981 2 1 0.000050723 -0.000069534 0.000019914 3 1 -0.000004062 0.000012553 -0.000085092 4 6 0.000139847 0.000319671 -0.000090089 5 6 0.000892865 -0.000455103 -0.000162736 6 1 -0.000055026 0.000059282 -0.000038940 7 1 0.000059326 -0.000029580 -0.000013783 8 1 0.000142940 -0.000078645 0.000047810 9 6 0.000071126 0.000240990 0.000004521 10 1 -0.000050719 -0.000069320 -0.000019906 11 1 0.000004034 0.000012473 0.000084615 12 6 -0.000139375 0.000319599 0.000090209 13 6 -0.000894331 -0.000455659 0.000159747 14 1 0.000055088 0.000059386 0.000038897 15 1 -0.000059762 -0.000029100 0.000013438 16 1 -0.000141560 -0.000078115 -0.000044625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894331 RMS 0.000231048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14460 NET REACTION COORDINATE UP TO THIS POINT = 3.94532 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719420 -1.123838 -0.298892 2 1 0 1.193265 -2.073833 -0.071618 3 1 0 0.658461 -1.035827 -1.377930 4 6 0 1.542912 0.001510 0.274457 5 6 0 1.822801 1.124594 -0.351001 6 1 0 1.883415 -0.144932 1.285656 7 1 0 2.391093 1.906489 0.115808 8 1 0 1.490553 1.311234 -1.355287 9 6 0 -0.719827 -1.123583 0.298882 10 1 0 -1.194013 -2.073404 0.071595 11 1 0 -0.658838 -1.035608 1.377920 12 6 0 -1.542912 0.002068 -0.274456 13 6 0 -1.822392 1.125251 0.351011 14 1 0 -1.883468 -0.144243 -1.285656 15 1 0 -2.390403 1.907354 -0.115795 16 1 0 -1.490083 1.311767 1.355300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085667 0.000000 3 H 1.084336 1.752119 0.000000 4 C 1.507739 2.132855 2.142126 0.000000 5 C 2.505118 3.271744 2.660393 1.315619 0.000000 6 H 2.196345 2.457470 3.064130 1.076991 2.072201 7 H 3.485593 4.160876 3.726996 2.091298 1.073418 8 H 2.764090 3.632474 2.490299 2.091455 1.074157 9 C 1.558449 2.167986 2.172343 2.527136 3.455663 10 H 2.167985 2.391570 2.570865 3.440520 4.416667 11 H 2.172344 2.570868 3.054502 2.672255 3.716742 12 C 2.527134 3.440519 2.672251 3.134265 3.548796 13 C 3.455660 4.416667 3.716736 3.548792 3.712176 14 H 2.950989 3.829294 2.695337 3.767662 4.027401 15 H 4.346567 5.356723 4.421637 4.388109 4.291750 16 H 3.681090 4.549587 4.194995 3.476213 3.731179 6 7 8 9 10 6 H 0.000000 7 H 2.415494 0.000000 8 H 3.041273 1.824671 0.000000 9 C 2.950991 4.346571 3.681085 0.000000 10 H 3.829296 5.356724 4.549578 1.085666 0.000000 11 H 2.695341 4.421645 4.194993 1.084335 1.752118 12 C 3.767661 4.388112 3.476208 1.507739 2.132854 13 C 4.027398 4.291750 3.731172 2.505120 3.271747 14 H 4.560817 4.943833 3.675225 2.196345 2.457467 15 H 4.943830 4.787102 4.117465 3.485594 4.160877 16 H 3.675229 4.117471 4.028830 2.764099 3.632484 11 12 13 14 15 11 H 0.000000 12 C 2.142126 0.000000 13 C 2.660397 1.315621 0.000000 14 H 3.064129 1.076992 2.072203 0.000000 15 H 3.727000 2.091299 1.073419 2.415494 0.000000 16 H 2.490311 2.091461 1.074158 3.041278 1.824670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0846504 2.6052014 1.9491322 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3490043379 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) = -231.690632428 A.U. after 9 cycles Convg = 0.6972D-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 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 -0.000025832 0.000141104 -0.000051059 2 1 -0.000013121 0.000040153 0.000011997 3 1 0.000016994 -0.000007897 0.000030308 4 6 0.000052814 0.000202415 -0.000040218 5 6 0.000808946 -0.000395653 -0.000228638 6 1 -0.000064098 0.000062550 -0.000066702 7 1 0.000095926 0.000024522 0.000006830 8 1 0.000129919 -0.000067415 0.000039848 9 6 0.000026299 0.000141414 0.000050917 10 1 0.000012798 0.000039544 -0.000012064 11 1 -0.000016836 -0.000007808 -0.000029810 12 6 -0.000053140 0.000204394 0.000040675 13 6 -0.000809839 -0.000396487 0.000227857 14 1 0.000064283 0.000062866 0.000067403 15 1 -0.000095533 0.000024250 -0.000006665 16 1 -0.000129581 -0.000067953 -0.000040679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809839 RMS 0.000202246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14456 NET REACTION COORDINATE UP TO THIS POINT = 4.08987 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719378 -1.121729 -0.298533 2 1 0 1.192577 -2.071490 -0.070516 3 1 0 0.659308 -1.034290 -1.377341 4 6 0 1.543632 0.002960 0.274565 5 6 0 1.834759 1.121212 -0.354841 6 1 0 1.876503 -0.140125 1.288756 7 1 0 2.404876 1.902039 0.111930 8 1 0 1.510794 1.304814 -1.362482 9 6 0 -0.719786 -1.121474 0.298522 10 1 0 -1.193325 -2.071064 0.070498 11 1 0 -0.659681 -1.034066 1.377333 12 6 0 -1.543640 0.003517 -0.274561 13 6 0 -1.834343 1.121873 0.354849 14 1 0 -1.876587 -0.139443 -1.288741 15 1 0 -2.404181 1.902910 -0.111908 16 1 0 -1.510292 1.305348 1.362471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085337 0.000000 3 H 1.084012 1.751558 0.000000 4 C 1.507567 2.132056 2.141661 0.000000 5 C 2.505599 3.269035 2.659583 1.315825 0.000000 6 H 2.195899 2.458769 3.064176 1.076969 2.072227 7 H 3.486052 4.158352 3.726522 2.091577 1.073592 8 H 2.765219 3.629032 2.489308 2.091847 1.074246 9 C 1.558098 2.166992 2.172100 2.527446 3.461535 10 H 2.166993 2.390066 2.569706 3.440081 4.420502 11 H 2.172099 2.569703 3.054171 2.673221 3.723960 12 C 2.527450 3.440083 2.673228 3.135728 3.559391 13 C 3.461524 4.420491 3.723951 3.559371 3.737107 14 H 2.946937 3.825787 2.690607 3.763257 4.029332 15 H 4.351999 5.360433 4.428705 4.398227 4.317254 16 H 3.690672 4.556532 4.205667 3.493738 3.764629 6 7 8 9 10 6 H 0.000000 7 H 2.415478 0.000000 8 H 3.041490 1.824816 0.000000 9 C 2.946918 4.352007 3.690703 0.000000 10 H 3.825772 5.360441 4.556561 1.085337 0.000000 11 H 2.690578 4.428710 4.205699 1.084014 1.751559 12 C 3.763240 4.398243 3.493782 1.507569 2.132059 13 C 4.029293 4.317250 3.764655 2.505596 3.269037 14 H 4.552931 4.945752 3.683160 2.195900 2.458768 15 H 4.945716 4.814264 4.153153 3.486049 4.158355 16 H 3.683097 4.153123 4.068455 2.765203 3.629025 11 12 13 14 15 11 H 0.000000 12 C 2.141662 0.000000 13 C 2.659581 1.315821 0.000000 14 H 3.064173 1.076964 2.072219 0.000000 15 H 3.726519 2.091574 1.073591 2.415471 0.000000 16 H 2.489301 2.091829 1.074232 3.041466 1.824804 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1012986 2.5863362 1.9419844 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2161742593 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) = -231.690693926 A.U. after 9 cycles Convg = 0.7472D-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 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 -0.000094737 0.000288225 0.000099618 2 1 0.000126253 -0.000193421 0.000048873 3 1 -0.000016711 0.000014714 -0.000209947 4 6 0.000177329 0.000522182 -0.000149333 5 6 0.000733727 -0.000537633 -0.000085036 6 1 -0.000056268 0.000073659 -0.000035186 7 1 -0.000010245 -0.000066085 -0.000034908 8 1 0.000133297 -0.000101662 0.000079740 9 6 0.000094194 0.000288017 -0.000098920 10 1 -0.000126191 -0.000192907 -0.000048864 11 1 0.000016596 0.000014571 0.000208985 12 6 -0.000175241 0.000517854 0.000148982 13 6 -0.000737106 -0.000535491 0.000079484 14 1 0.000055880 0.000072632 0.000032006 15 1 0.000009589 -0.000065512 0.000034352 16 1 -0.000130366 -0.000099142 -0.000069846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737106 RMS 0.000242332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14449 NET REACTION COORDINATE UP TO THIS POINT = 4.23436 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719074 -1.119200 -0.299412 2 1 0 1.192816 -2.070206 -0.073871 3 1 0 0.657613 -1.029667 -1.378706 4 6 0 1.544771 0.004416 0.274488 5 6 0 1.846406 1.117339 -0.358385 6 1 0 1.868744 -0.135244 1.292233 7 1 0 2.416174 1.897734 0.108626 8 1 0 1.531667 1.296677 -1.369741 9 6 0 -0.719477 -1.118939 0.299410 10 1 0 -1.193564 -2.069769 0.073861 11 1 0 -0.657991 -1.029430 1.378704 12 6 0 -1.544745 0.004980 -0.274500 13 6 0 -1.846028 1.118005 0.358399 14 1 0 -1.868682 -0.134546 -1.292295 15 1 0 -2.415483 1.898610 -0.108637 16 1 0 -1.531313 1.297222 1.369817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086145 0.000000 3 H 1.084744 1.752643 0.000000 4 C 1.507863 2.132904 2.142296 0.000000 5 C 2.505287 3.266278 2.657804 1.315337 0.000000 6 H 2.196188 2.463168 3.066064 1.077157 2.072198 7 H 3.485475 4.156255 3.724832 2.090815 1.073196 8 H 2.764484 3.623533 2.485141 2.091315 1.074274 9 C 1.558210 2.168205 2.172653 2.527720 3.466611 10 H 2.168202 2.390949 2.572668 3.441072 4.425598 11 H 2.172657 2.572678 3.055179 2.672131 3.728015 12 C 2.527702 3.441059 2.672105 3.137913 3.569914 13 C 3.466634 4.425620 3.728035 3.569963 3.761362 14 H 2.941402 3.821532 2.681581 3.758429 4.030048 15 H 4.355345 5.364003 4.430779 4.406628 4.340099 16 H 3.699955 4.565598 4.214284 3.511892 3.798424 6 7 8 9 10 6 H 0.000000 7 H 2.415286 0.000000 8 H 3.041402 1.824607 0.000000 9 C 2.941469 4.355345 3.699853 0.000000 10 H 3.821590 5.364001 4.565504 1.086144 0.000000 11 H 2.681684 4.430787 4.214180 1.084743 1.752644 12 C 3.758486 4.406606 3.511743 1.507857 2.132901 13 C 4.030162 4.340130 3.798317 2.505297 3.266278 14 H 4.544023 4.944971 3.690091 2.196185 2.463180 15 H 4.945059 4.836540 4.187207 3.485476 4.156251 16 H 3.690307 4.187347 4.109382 2.764540 3.623562 11 12 13 14 15 11 H 0.000000 12 C 2.142293 0.000000 13 C 2.657805 1.315355 0.000000 14 H 3.066077 1.077177 2.072242 0.000000 15 H 3.724833 2.090821 1.073195 2.415318 0.000000 16 H 2.485172 2.091374 1.074304 3.041482 1.824623 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1199578 2.5677157 1.9354864 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0882320653 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) = -231.690750822 A.U. after 9 cycles Convg = 0.8627D-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 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 0.000056925 -0.000076934 -0.000148306 2 1 -0.000154472 0.000276500 -0.000010463 3 1 0.000060946 -0.000047984 0.000285997 4 6 -0.000161022 -0.000102574 0.000126527 5 6 0.000706626 -0.000219362 -0.000454051 6 1 -0.000086830 0.000074355 -0.000169667 7 1 0.000176820 0.000148133 0.000050077 8 1 0.000110865 -0.000053073 0.000091005 9 6 -0.000054880 -0.000077058 0.000149093 10 1 0.000154357 0.000275854 0.000010467 11 1 -0.000060745 -0.000048040 -0.000285418 12 6 0.000154894 -0.000084864 -0.000124668 13 6 -0.000699941 -0.000233618 0.000458492 14 1 0.000088828 0.000079645 0.000184143 15 1 -0.000177388 0.000149338 -0.000050220 16 1 -0.000114984 -0.000060319 -0.000113008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706626 RMS 0.000218927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.719190 -1.119508 -0.298697 2 1 0 1.192368 -2.069452 -0.070941 3 1 0 0.659205 -1.031872 -1.377551 4 6 0 1.544303 0.004543 0.274470 5 6 0 1.846470 1.117553 -0.358636 6 1 0 1.869065 -0.134777 1.291643 7 1 0 2.417501 1.897771 0.108131 8 1 0 1.531139 1.297233 -1.369530 9 6 0 -0.719594 -1.119249 0.298687 10 1 0 -1.193116 -2.069020 0.070923 11 1 0 -0.659576 -1.031647 1.377542 12 6 0 -1.544311 0.005106 -0.274464 13 6 0 -1.846057 1.118216 0.358640 14 1 0 -1.869173 -0.134086 -1.291601 15 1 0 -2.416827 1.898643 -0.108103 16 1 0 -1.530614 1.297766 1.369493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085433 0.000000 3 H 1.084069 1.751590 0.000000 4 C 1.507588 2.131812 2.141665 0.000000 5 C 2.505752 3.266133 2.658536 1.315645 0.000000 6 H 2.195698 2.461203 3.064823 1.076810 2.071778 7 H 3.486221 4.155945 3.725810 2.091520 1.073633 8 H 2.765245 3.624317 2.486979 2.091402 1.074070 9 C 1.557872 2.166820 2.172209 2.527593 3.466993 10 H 2.166820 2.389699 2.569990 3.440139 4.424687 11 H 2.172209 2.569988 3.054459 2.673488 3.730099 12 C 2.527604 3.440149 2.673501 3.137016 3.569596 13 C 3.466986 4.424681 3.730090 3.569579 3.761547 14 H 2.942199 3.822131 2.684418 3.758140 4.030263 15 H 4.356623 5.364089 4.434116 4.407327 4.341494 16 H 3.699688 4.563731 4.215302 3.510928 3.797842 6 7 8 9 10 6 H 0.000000 7 H 2.415105 0.000000 8 H 3.040838 1.824765 0.000000 9 C 2.942159 4.356614 3.699748 0.000000 10 H 3.822094 5.364081 4.563785 1.085433 0.000000 11 H 2.684358 4.434106 4.215367 1.084069 1.751588 12 C 3.758110 4.407325 3.511005 1.507592 2.131814 13 C 4.030213 4.341473 3.797903 2.505746 3.266127 14 H 4.543960 4.946035 3.690104 2.195699 2.461198 15 H 4.946004 4.839162 4.187998 3.486223 4.155944 16 H 3.689994 4.187917 4.108111 2.765202 3.624284 11 12 13 14 15 11 H 0.000000 12 C 2.141667 0.000000 13 C 2.658536 1.315631 0.000000 14 H 3.064811 1.076790 2.071735 0.000000 15 H 3.725812 2.091517 1.073635 2.415073 0.000000 16 H 2.486954 2.091352 1.074042 3.040763 1.824751 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1191790 2.5681038 1.9353166 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0983524141 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) = -231.690751952 A.U. after 8 cycles Convg = 0.5027D-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 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 -0.000040769 0.000248381 0.000156415 2 1 0.000102397 -0.000169974 0.000046341 3 1 -0.000019881 0.000015212 -0.000179713 4 6 0.000115890 0.000395891 -0.000140201 5 6 0.000740945 -0.000377298 -0.000083588 6 1 -0.000038887 0.000021078 0.000089872 7 1 -0.000036164 -0.000094828 -0.000052862 8 1 0.000095015 -0.000038049 -0.000068247 9 6 0.000039581 0.000249171 -0.000157957 10 1 -0.000102670 -0.000170024 -0.000046394 11 1 0.000020049 0.000015373 0.000179897 12 6 -0.000111430 0.000383419 0.000141808 13 6 -0.000747350 -0.000366006 0.000077397 14 1 0.000036847 0.000015683 -0.000104644 15 1 0.000037316 -0.000096611 0.000053484 16 1 -0.000090889 -0.000031419 0.000088391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747350 RMS 0.000212775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000014221 Magnitude of corrector gradient = 0.0012265879 Magnitude of analytic gradient = 0.0014741487 Magnitude of difference = 0.0007913042 Angle between gradients (degrees)= 32.4565 Pt 31 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14376 NET REACTION COORDINATE UP TO THIS POINT = 4.37813 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719081 -1.117265 -0.299145 2 1 0 1.192492 -2.067941 -0.072703 3 1 0 0.658418 -1.028381 -1.378298 4 6 0 1.544464 0.006226 0.274796 5 6 0 1.857684 1.113691 -0.362413 6 1 0 1.858276 -0.128864 1.296619 7 1 0 2.426836 1.894171 0.105184 8 1 0 1.553193 1.288598 -1.378024 9 6 0 -0.719471 -1.116970 0.299173 10 1 0 -1.193255 -2.067472 0.072755 11 1 0 -0.658799 -1.028048 1.378327 12 6 0 -1.544341 0.006827 -0.274863 13 6 0 -1.857417 1.114344 0.362455 14 1 0 -1.857784 -0.128074 -1.296910 15 1 0 -2.426124 1.895059 -0.105250 16 1 0 -1.553252 1.289068 1.378282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085900 0.000000 3 H 1.084505 1.752283 0.000000 4 C 1.507614 2.132325 2.142011 0.000000 5 C 2.505511 3.263310 2.656828 1.315530 0.000000 6 H 2.195716 2.465428 3.066590 1.077428 2.072759 7 H 3.485492 4.153743 3.724155 2.090857 1.073187 8 H 2.765484 3.619437 2.483751 2.091977 1.074604 9 C 1.558017 2.167543 2.172634 2.527364 3.472071 10 H 2.167541 2.390178 2.571763 3.440371 4.429154 11 H 2.172654 2.571798 3.055167 2.672428 3.734957 12 C 2.527301 3.440317 2.672335 3.137330 3.578629 13 C 3.472194 4.429249 3.735093 3.578883 3.785156 14 H 2.935007 3.816536 2.673659 3.750145 4.027402 15 H 4.359359 5.366639 4.436391 4.413354 4.362073 16 H 3.710485 4.573180 4.226203 3.529761 3.833439 6 7 8 9 10 6 H 0.000000 7 H 2.415667 0.000000 8 H 3.042366 1.824795 0.000000 9 C 2.935309 4.359341 3.710088 0.000000 10 H 3.816791 5.366631 4.572849 1.085905 0.000000 11 H 2.674112 4.436372 4.225781 1.084510 1.752303 12 C 3.750436 4.413247 3.529110 1.507596 2.132327 13 C 4.027978 4.362241 3.833001 2.505531 3.263279 14 H 4.531611 4.940983 3.694362 2.195712 2.465532 15 H 4.941416 4.857521 4.221696 3.485476 4.153710 16 H 3.695365 4.222325 4.152978 2.765626 3.619442 11 12 13 14 15 11 H 0.000000 12 C 2.142006 0.000000 13 C 2.656788 1.315593 0.000000 14 H 3.066661 1.077508 2.072943 0.000000 15 H 3.724110 2.090869 1.073169 2.415809 0.000000 16 H 2.483761 2.092155 1.074686 3.042645 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1360919 2.5511613 1.9296315 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9789735809 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) = -231.690804724 A.U. after 9 cycles Convg = 0.8306D-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 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 -0.000025591 -0.000038090 0.000062002 2 1 -0.000046441 0.000094014 0.000016373 3 1 0.000041888 -0.000027840 0.000114472 4 6 -0.000040064 0.000181107 0.000137014 5 6 0.000541742 -0.000372709 -0.000435379 6 1 -0.000091314 0.000149731 -0.000359640 7 1 0.000197292 0.000144459 0.000033401 8 1 0.000158302 -0.000133991 0.000308411 9 6 0.000031461 -0.000040972 -0.000055507 10 1 0.000047681 0.000096255 -0.000015625 11 1 -0.000042115 -0.000029386 -0.000118865 12 6 0.000018344 0.000240586 -0.000132527 13 6 -0.000513744 -0.000433029 0.000433976 14 1 0.000097869 0.000170534 0.000418625 15 1 -0.000206189 0.000155107 -0.000037452 16 1 -0.000169122 -0.000155774 -0.000369278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541742 RMS 0.000218331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.719156 -1.117500 -0.298425 2 1 0 1.192368 -2.067591 -0.070621 3 1 0 0.659617 -1.029806 -1.377417 4 6 0 1.544578 0.006426 0.274647 5 6 0 1.857885 1.113804 -0.362651 6 1 0 1.860676 -0.128341 1.294938 7 1 0 2.429512 1.893836 0.103831 8 1 0 1.551876 1.288810 -1.377059 9 6 0 -0.719544 -1.117227 0.298417 10 1 0 -1.193115 -2.067134 0.070606 11 1 0 -0.659977 -1.029575 1.377405 12 6 0 -1.544582 0.007011 -0.274630 13 6 0 -1.857482 1.114455 0.362639 14 1 0 -1.860861 -0.127594 -1.294796 15 1 0 -2.428913 1.894694 -0.103779 16 1 0 -1.551307 1.289296 1.376933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085586 0.000000 3 H 1.084185 1.751724 0.000000 4 C 1.507628 2.131855 2.141552 0.000000 5 C 2.505902 3.263352 2.657190 1.315521 0.000000 6 H 2.195520 2.464158 3.065397 1.076603 2.071360 7 H 3.486441 4.153776 3.724822 2.091555 1.073691 8 H 2.765357 3.619593 2.484372 2.091099 1.073914 9 C 1.557587 2.166746 2.172130 2.527728 3.472413 10 H 2.166741 2.389660 2.570104 3.440385 4.428846 11 H 2.172129 2.570105 3.054566 2.673843 3.736508 12 C 2.527766 3.440420 2.673878 3.137613 3.579039 13 C 3.472419 4.428851 3.736501 3.579034 3.785498 14 H 2.937542 3.818953 2.678362 3.752083 4.029769 15 H 4.361369 5.367912 4.440031 4.415586 4.365024 16 H 3.708705 4.570761 4.225265 3.527790 3.831389 6 7 8 9 10 6 H 0.000000 7 H 2.414851 0.000000 8 H 3.040269 1.824647 0.000000 9 C 2.937428 4.361298 3.708852 0.000000 10 H 3.818841 5.367850 4.570893 1.085583 0.000000 11 H 2.678192 4.439962 4.225431 1.084180 1.751711 12 C 3.752018 4.415514 3.527947 1.507642 2.131853 13 C 4.029692 4.364943 3.831536 2.505880 3.263308 14 H 4.533934 4.944657 3.695909 2.195519 2.464147 15 H 4.944659 4.862858 4.223152 3.486456 4.153756 16 H 3.695679 4.222935 4.149002 2.765210 3.619450 11 12 13 14 15 11 H 0.000000 12 C 2.141554 0.000000 13 C 2.657185 1.315466 0.000000 14 H 3.065346 1.076517 2.071181 0.000000 15 H 3.724834 2.091549 1.073709 2.414717 0.000000 16 H 2.484277 2.090923 1.073827 3.039990 1.824611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1366467 2.5507087 1.9289890 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9859916918 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) = -231.690806103 A.U. after 8 cycles Convg = 0.4733D-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 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 0.000006746 0.000219615 0.000096466 2 1 0.000067497 -0.000095913 0.000052741 3 1 -0.000003277 -0.000009570 -0.000119932 4 6 0.000062376 0.000308744 -0.000193927 5 6 0.000773054 -0.000261267 -0.000063085 6 1 -0.000011744 -0.000029942 0.000248194 7 1 -0.000074842 -0.000135864 -0.000059330 8 1 0.000047582 0.000006177 -0.000198792 9 6 -0.000010641 0.000223548 -0.000105002 10 1 -0.000068943 -0.000098070 -0.000053405 11 1 0.000004329 -0.000008342 0.000123819 12 6 -0.000044234 0.000259134 0.000201752 13 6 -0.000799584 -0.000207926 0.000054192 14 1 0.000003451 -0.000051857 -0.000310368 15 1 0.000083359 -0.000147152 0.000063894 16 1 -0.000035127 0.000028686 0.000262781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799584 RMS 0.000210119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000020728 Magnitude of corrector gradient = 0.0011872659 Magnitude of analytic gradient = 0.0014557500 Magnitude of difference = 0.0008126772 Angle between gradients (degrees)= 33.9226 Pt 32 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 0.719295 -1.117553 -0.298489 2 1 0 1.192590 -2.067787 -0.070627 3 1 0 0.659588 -1.029914 -1.377657 4 6 0 1.544350 0.006528 0.274807 5 6 0 1.857547 1.113757 -0.362640 6 1 0 1.858590 -0.128037 1.296334 7 1 0 2.427182 1.894282 0.104565 8 1 0 1.552759 1.288382 -1.377954 9 6 0 -0.719683 -1.117275 0.298510 10 1 0 -1.193338 -2.067336 0.070660 11 1 0 -0.659959 -1.029617 1.377680 12 6 0 -1.544238 0.007111 -0.274863 13 6 0 -1.857275 1.114397 0.362679 14 1 0 -1.858093 -0.127274 -1.296629 15 1 0 -2.426456 1.895154 -0.104645 16 1 0 -1.552830 1.288852 1.378222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085760 0.000000 3 H 1.084366 1.752027 0.000000 4 C 1.507628 2.132098 2.141882 0.000000 5 C 2.505688 3.263382 2.657196 1.315441 0.000000 6 H 2.195585 2.464704 3.066140 1.077205 2.072256 7 H 3.485754 4.153661 3.724553 2.090930 1.073305 8 H 2.765579 3.619764 2.484401 2.091611 1.074361 9 C 1.557905 2.167147 2.172455 2.527715 3.472282 10 H 2.167146 2.390107 2.570448 3.440570 4.428882 11 H 2.172468 2.570472 3.055010 2.673743 3.736389 12 C 2.527649 3.440514 2.673655 3.137119 3.578339 13 C 3.472385 4.428964 3.736501 3.578568 3.784969 14 H 2.935961 3.817766 2.675826 3.750191 4.027217 15 H 4.360015 5.366894 4.438497 4.413411 4.362319 16 H 3.710080 4.572036 4.226859 3.529079 3.833005 6 7 8 9 10 6 H 0.000000 7 H 2.415240 0.000000 8 H 3.041642 1.824717 0.000000 9 C 2.936279 4.360029 3.709678 0.000000 10 H 3.818039 5.366911 4.571692 1.085763 0.000000 11 H 2.676294 4.438518 4.226435 1.084370 1.752043 12 C 3.750488 4.413338 3.528435 1.507611 2.132099 13 C 4.027779 4.362501 3.832545 2.505711 3.263359 14 H 4.531798 4.941014 3.693861 2.195574 2.464795 15 H 4.941423 4.858145 4.221805 3.485733 4.153630 16 H 3.694870 4.222469 4.152251 2.765746 3.619800 11 12 13 14 15 11 H 0.000000 12 C 2.141881 0.000000 13 C 2.657177 1.315497 0.000000 14 H 3.066215 1.077298 2.072450 0.000000 15 H 3.724525 2.090930 1.073285 2.415384 0.000000 16 H 2.484455 2.091799 1.074453 3.041944 1.824752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1354604 2.5513975 1.9295078 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9826876297 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) = -231.690806375 A.U. after 8 cycles Convg = 0.3890D-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 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 -0.000034687 0.000071414 0.000066559 2 1 0.000003973 0.000006086 0.000026240 3 1 0.000022811 -0.000008955 0.000010454 4 6 -0.000054341 0.000110437 0.000152841 5 6 0.000619632 -0.000278554 -0.000369548 6 1 -0.000064629 0.000100090 -0.000191540 7 1 0.000129230 0.000081629 0.000009306 8 1 0.000125156 -0.000085563 0.000127213 9 6 0.000040352 0.000069265 -0.000058654 10 1 -0.000003021 0.000007351 -0.000025948 11 1 -0.000023734 -0.000010028 -0.000013787 12 6 0.000037614 0.000160316 -0.000162615 13 6 -0.000594551 -0.000331766 0.000379561 14 1 0.000071757 0.000123609 0.000258989 15 1 -0.000139224 0.000094043 -0.000014118 16 1 -0.000136340 -0.000109372 -0.000194953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619632 RMS 0.000183679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000011632 Magnitude of corrector gradient = 0.0010967759 Magnitude of analytic gradient = 0.0012725666 Magnitude of difference = 0.0006020981 Angle between gradients (degrees)= 28.2124 Pt 32 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: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14342 NET REACTION COORDINATE UP TO THIS POINT = 4.52154 # OF POINTS ALONG THE PATH = 32 # 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 0.719344 -1.115704 -0.297462 2 1 0 1.192373 -2.065447 -0.067782 3 1 0 0.661535 -1.029498 -1.376618 4 6 0 1.544765 0.008559 0.275010 5 6 0 1.869561 1.110195 -0.366956 6 1 0 1.852621 -0.121408 1.298321 7 1 0 2.442084 1.890062 0.099013 8 1 0 1.572382 1.280578 -1.384729 9 6 0 -0.719747 -1.115540 0.297350 10 1 0 -1.193056 -2.065091 0.067547 11 1 0 -0.661847 -1.029609 1.376500 12 6 0 -1.545109 0.009038 -0.274771 13 6 0 -1.868788 1.110884 0.366824 14 1 0 -1.854398 -0.120952 -1.297254 15 1 0 -2.441643 1.890858 -0.098758 16 1 0 -1.570330 1.281303 1.383816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085598 0.000000 3 H 1.084136 1.751580 0.000000 4 C 1.507651 2.131476 2.141386 0.000000 5 C 2.506482 3.260796 2.656507 1.315756 0.000000 6 H 2.195329 2.466061 3.065716 1.076491 2.071300 7 H 3.487070 4.151585 3.724469 2.091939 1.073827 8 H 2.766222 3.615887 2.483174 2.091298 1.073874 9 C 1.557172 2.166068 2.171984 2.528263 3.478464 10 H 2.166066 2.389265 2.568575 3.440746 4.432929 11 H 2.171923 2.568472 3.054669 2.675857 3.745187 12 C 2.528498 3.440951 2.676173 3.138404 3.589012 13 C 3.478131 4.432683 3.744778 3.588300 3.809683 14 H 2.934836 3.817785 2.676131 3.747412 4.031011 15 H 4.367005 5.372093 4.448721 4.424274 4.389515 16 H 3.716846 4.576069 4.235684 3.543042 3.863590 6 7 8 9 10 6 H 0.000000 7 H 2.414916 0.000000 8 H 3.040207 1.824649 0.000000 9 C 2.933824 4.366939 3.718147 0.000000 10 H 3.816918 5.372008 4.577144 1.085578 0.000000 11 H 2.674601 4.448690 4.237113 1.084113 1.751504 12 C 3.746492 4.424440 3.545076 1.507720 2.131463 13 C 4.029283 4.388902 3.865021 2.506409 3.260828 14 H 4.525374 4.945049 3.703344 2.195313 2.465711 15 H 4.943860 4.887730 4.258939 3.487156 4.151646 16 H 3.700203 4.256850 4.188254 2.765639 3.615696 11 12 13 14 15 11 H 0.000000 12 C 2.141409 0.000000 13 C 2.656664 1.315476 0.000000 14 H 3.065420 1.076118 2.070455 0.000000 15 H 3.724673 2.091889 1.073912 2.414256 0.000000 16 H 2.483085 2.090504 1.073496 3.038940 1.824491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1530814 2.5331728 1.9221519 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8571592488 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) = -231.690855922 A.U. after 10 cycles Convg = 0.3131D-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 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 0.000063332 0.000274076 0.000094367 2 1 0.000086475 -0.000122698 0.000051521 3 1 -0.000019534 0.000001450 -0.000170879 4 6 0.000187355 0.000585123 -0.000401799 5 6 0.000637957 -0.000452476 0.000150955 6 1 -0.000014616 -0.000040506 0.000343659 7 1 -0.000144397 -0.000227926 -0.000082222 8 1 0.000044364 -0.000004860 -0.000254312 9 6 -0.000085275 0.000291201 -0.000123004 10 1 -0.000092547 -0.000132944 -0.000054842 11 1 0.000021487 0.000008194 0.000190147 12 6 -0.000090591 0.000327101 0.000392742 13 6 -0.000769719 -0.000184299 -0.000153527 14 1 -0.000018433 -0.000135263 -0.000619458 15 1 0.000186604 -0.000278990 0.000102108 16 1 0.000007539 0.000092816 0.000534545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769719 RMS 0.000269832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.719577 -1.115747 -0.297599 2 1 0 1.192663 -2.065729 -0.067980 3 1 0 0.661284 -1.029529 -1.377006 4 6 0 1.544657 0.008709 0.275003 5 6 0 1.868556 1.110017 -0.366964 6 1 0 1.850278 -0.120823 1.299833 7 1 0 2.438745 1.890489 0.099615 8 1 0 1.573040 1.279561 -1.385945 9 6 0 -0.719988 -1.115502 0.297629 10 1 0 -1.193399 -2.065344 0.068022 11 1 0 -0.661673 -1.029220 1.377053 12 6 0 -1.544469 0.009226 -0.275132 13 6 0 -1.868362 1.110701 0.367080 14 1 0 -1.849133 -0.120234 -1.300685 15 1 0 -2.437781 1.891402 -0.099851 16 1 0 -1.573685 1.280215 1.386736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085818 0.000000 3 H 1.084412 1.752033 0.000000 4 C 1.507658 2.131861 2.141826 0.000000 5 C 2.505791 3.260611 2.656190 1.315261 0.000000 6 H 2.195483 2.466989 3.066744 1.077245 2.072079 7 H 3.485796 4.151201 3.723746 2.090754 1.073288 8 H 2.765935 3.615617 2.482595 2.091559 1.074429 9 C 1.557770 2.166757 2.172489 2.528434 3.477812 10 H 2.166770 2.389934 2.569215 3.441146 4.432572 11 H 2.172510 2.569247 3.055332 2.675762 3.744327 12 C 2.528236 3.440965 2.675535 3.137731 3.587327 13 C 3.477973 4.432703 3.744533 3.587696 3.808330 14 H 2.931808 3.815367 2.671111 3.743959 4.025737 15 H 4.364741 5.370291 4.446028 4.420957 4.384798 16 H 3.719768 4.578671 4.238900 3.546369 3.866969 6 7 8 9 10 6 H 0.000000 7 H 2.414993 0.000000 8 H 3.041601 1.824710 0.000000 9 C 2.932587 4.364950 3.718700 0.000000 10 H 3.816083 5.370482 4.577728 1.085835 0.000000 11 H 2.672274 4.446250 4.237755 1.084435 1.752098 12 C 3.744561 4.421039 3.544929 1.507593 2.131864 13 C 4.026780 4.385291 3.865858 2.505906 3.260717 14 H 4.521983 4.938597 3.698373 2.195480 2.467143 15 H 4.939191 4.880604 4.256181 3.485724 4.151205 16 H 3.700538 4.257782 4.194001 2.766661 3.616129 11 12 13 14 15 11 H 0.000000 12 C 2.141825 0.000000 13 C 2.656202 1.315519 0.000000 14 H 3.067017 1.077654 2.072923 0.000000 15 H 3.723686 2.090769 1.073199 2.415613 0.000000 16 H 2.483013 2.092385 1.074834 3.042920 1.824870 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1518979 2.5344263 1.9231844 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8602869735 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) = -231.690857128 A.U. after 8 cycles Convg = 0.8472D-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 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 -0.000052046 0.000054674 0.000065532 2 1 0.000001327 0.000009442 0.000016483 3 1 0.000025302 -0.000005954 0.000025023 4 6 -0.000175924 -0.000063017 0.000300264 5 6 0.000659537 -0.000114566 -0.000530760 6 1 -0.000071317 0.000092824 -0.000210284 7 1 0.000111710 0.000098880 0.000016928 8 1 0.000112491 -0.000082599 0.000160068 9 6 0.000071094 0.000037764 -0.000028283 10 1 0.000004694 0.000018340 -0.000013435 11 1 -0.000030129 -0.000010687 -0.000042675 12 6 0.000089977 0.000165117 -0.000339017 13 6 -0.000536436 -0.000362621 0.000570630 14 1 0.000107437 0.000194175 0.000507187 15 1 -0.000154163 0.000153924 -0.000038993 16 1 -0.000163554 -0.000185696 -0.000458668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659537 RMS 0.000229357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037327 Magnitude of corrector gradient = 0.0011178266 Magnitude of analytic gradient = 0.0015890323 Magnitude of difference = 0.0011086188 Angle between gradients (degrees)= 44.2305 Pt 33 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 0.719445 -1.115800 -0.297485 2 1 0 1.192697 -2.065656 -0.067764 3 1 0 0.661517 -1.029582 -1.376856 4 6 0 1.544375 0.008731 0.275132 5 6 0 1.869115 1.110039 -0.367183 6 1 0 1.850749 -0.120738 1.299341 7 1 0 2.440171 1.890361 0.099108 8 1 0 1.573020 1.279678 -1.385647 9 6 0 -0.719854 -1.115579 0.297386 10 1 0 -1.193426 -2.065251 0.067612 11 1 0 -0.661848 -1.029550 1.376754 12 6 0 -1.544720 0.009254 -0.274928 13 6 0 -1.868323 1.110777 0.367055 14 1 0 -1.852742 -0.120259 -1.298181 15 1 0 -2.439798 1.891203 -0.098758 16 1 0 -1.570715 1.280442 1.384611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085802 0.000000 3 H 1.084358 1.751948 0.000000 4 C 1.507637 2.131745 2.141634 0.000000 5 C 2.506184 3.260710 2.656259 1.315638 0.000000 6 H 2.195416 2.466721 3.066317 1.076862 2.071823 7 H 3.486429 4.151398 3.723996 2.091403 1.073515 8 H 2.766045 3.615621 2.482659 2.091485 1.074113 9 C 1.557386 2.166526 2.172250 2.528102 3.478187 10 H 2.166524 2.389960 2.569029 3.440933 4.432908 11 H 2.172208 2.568947 3.055105 2.675635 3.744988 12 C 2.528378 3.441165 2.675987 3.137686 3.588106 13 C 3.477902 4.432678 3.744657 3.587403 3.808877 14 H 2.934048 3.817485 2.674800 3.745978 4.028971 15 H 4.366048 5.371472 4.447772 4.422344 4.387369 16 H 3.717022 4.576266 4.236127 3.542877 3.863968 6 7 8 9 10 6 H 0.000000 7 H 2.415056 0.000000 8 H 3.040963 1.824659 0.000000 9 C 2.932852 4.365861 3.718484 0.000000 10 H 3.816449 5.371302 4.577525 1.085792 0.000000 11 H 2.673027 4.447559 4.237692 1.084344 1.751886 12 C 3.744920 4.422422 3.545134 1.507711 2.131739 13 C 4.027068 4.386646 3.865661 2.506091 3.260722 14 H 4.523600 4.942075 3.701799 2.195433 2.466390 15 H 4.940787 4.883979 4.258258 3.486527 4.151463 16 H 3.698241 4.255787 4.190155 2.765310 3.615314 11 12 13 14 15 11 H 0.000000 12 C 2.141641 0.000000 13 C 2.656327 1.315376 0.000000 14 H 3.065993 1.076428 2.070919 0.000000 15 H 3.724115 2.091395 1.073606 2.414380 0.000000 16 H 2.482370 2.090613 1.073674 3.039552 1.824477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1524945 2.5341303 1.9228455 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8658240399 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) = -231.690857678 A.U. after 8 cycles Convg = 0.6423D-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 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 0.000037921 0.000130572 0.000033177 2 1 0.000009229 -0.000001502 0.000024935 3 1 0.000006205 -0.000010953 -0.000013593 4 6 0.000097035 0.000390672 -0.000166436 5 6 0.000566539 -0.000438338 -0.000066787 6 1 -0.000045861 0.000031922 0.000070137 7 1 0.000007825 -0.000044714 -0.000025243 8 1 0.000083778 -0.000043535 -0.000075819 9 6 -0.000062310 0.000141960 -0.000065244 10 1 -0.000012949 -0.000005295 -0.000026060 11 1 -0.000002012 -0.000006540 0.000025928 12 6 -0.000017860 0.000157681 0.000212636 13 6 -0.000687374 -0.000191515 0.000013494 14 1 0.000011702 -0.000075351 -0.000388111 15 1 0.000036755 -0.000101107 0.000045966 16 1 -0.000028620 0.000066044 0.000401019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687374 RMS 0.000188144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000017681 Magnitude of corrector gradient = 0.0010785685 Magnitude of analytic gradient = 0.0013034973 Magnitude of difference = 0.0008184879 Angle between gradients (degrees)= 38.7631 Pt 33 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 0.719519 -1.115814 -0.297460 2 1 0 1.192675 -2.065647 -0.067499 3 1 0 0.661507 -1.029943 -1.376851 4 6 0 1.544618 0.008770 0.274937 5 6 0 1.868618 1.110059 -0.367013 6 1 0 1.851176 -0.120724 1.299098 7 1 0 2.439414 1.890488 0.099291 8 1 0 1.572264 1.279701 -1.385385 9 6 0 -0.719976 -1.115588 0.297499 10 1 0 -1.193438 -2.065271 0.067524 11 1 0 -0.661948 -1.029678 1.376899 12 6 0 -1.544459 0.009275 -0.275055 13 6 0 -1.868361 1.110752 0.367116 14 1 0 -1.849932 -0.120145 -1.300037 15 1 0 -2.438286 1.891431 -0.099596 16 1 0 -1.572942 1.280371 1.386259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085791 0.000000 3 H 1.084354 1.751920 0.000000 4 C 1.507686 2.131744 2.141778 0.000000 5 C 2.505948 3.260631 2.656407 1.315261 0.000000 6 H 2.195416 2.466564 3.066381 1.076872 2.071486 7 H 3.486159 4.151287 3.724092 2.091022 1.073460 8 H 2.765727 3.615559 2.482742 2.091100 1.074098 9 C 1.557602 2.166581 2.172390 2.528454 3.477916 10 H 2.166585 2.389931 2.568841 3.441166 4.432576 11 H 2.172406 2.568880 3.055269 2.676122 3.744792 12 C 2.528226 3.440972 2.675858 3.137657 3.587377 13 C 3.477985 4.432645 3.744893 3.587657 3.808406 14 H 2.932337 3.815965 2.672257 3.744347 4.026357 15 H 4.365135 5.370603 4.446855 4.421336 4.385371 16 H 3.719138 4.577979 4.238524 3.545587 3.866174 6 7 8 9 10 6 H 0.000000 7 H 2.414651 0.000000 8 H 3.040631 1.824629 0.000000 9 C 2.933220 4.365493 3.718047 0.000000 10 H 3.816767 5.370908 4.576996 1.085796 0.000000 11 H 2.673582 4.447257 4.237351 1.084367 1.751969 12 C 3.745023 4.421576 3.544119 1.507617 2.131740 13 C 4.027415 4.385959 3.864932 2.506037 3.260735 14 H 4.522578 4.939560 3.698416 2.195411 2.466723 15 H 4.940100 4.881752 4.255817 3.486034 4.151272 16 H 3.700709 4.257643 4.192175 2.766508 3.616131 11 12 13 14 15 11 H 0.000000 12 C 2.141775 0.000000 13 C 2.656413 1.315502 0.000000 14 H 3.066683 1.077336 2.072402 0.000000 15 H 3.724015 2.090986 1.073357 2.415297 0.000000 16 H 2.483208 2.091998 1.074567 3.042097 1.824823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1519511 2.5344514 1.9230660 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8642941521 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) = -231.690857801 A.U. after 8 cycles Convg = 0.5385D-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 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 0.000003424 0.000099560 0.000088987 2 1 0.000011911 -0.000010206 0.000018823 3 1 0.000008706 0.000004241 -0.000015594 4 6 -0.000110139 -0.000018882 0.000111386 5 6 0.000684795 -0.000075648 -0.000333759 6 1 -0.000041946 0.000015434 0.000064593 7 1 0.000037582 -0.000008765 -0.000022495 8 1 0.000080190 -0.000017079 -0.000088322 9 6 0.000016974 0.000083831 -0.000054307 10 1 -0.000008797 -0.000009085 -0.000017300 11 1 -0.000013476 0.000000723 0.000004955 12 6 0.000042188 0.000187282 -0.000192963 13 6 -0.000567309 -0.000304575 0.000420467 14 1 0.000081044 0.000128067 0.000273858 15 1 -0.000085818 0.000057095 -0.000000555 16 1 -0.000139329 -0.000131993 -0.000257775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684795 RMS 0.000179160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010887 Magnitude of corrector gradient = 0.0010531889 Magnitude of analytic gradient = 0.0012412555 Magnitude of difference = 0.0006025973 Angle between gradients (degrees)= 28.9973 Pt 33 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14221 NET REACTION COORDINATE UP TO THIS POINT = 4.66376 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719759 -1.113798 -0.296716 2 1 0 1.193081 -2.063348 -0.065195 3 1 0 0.663673 -1.028606 -1.376394 4 6 0 1.543279 0.011387 0.276218 5 6 0 1.880914 1.106177 -0.371899 6 1 0 1.836530 -0.112209 1.306266 7 1 0 2.449829 1.887205 0.095001 8 1 0 1.597695 1.269794 -1.396236 9 6 0 -0.720295 -1.114249 0.296046 10 1 0 -1.193412 -2.063639 0.063877 11 1 0 -0.663751 -1.030470 1.375723 12 6 0 -1.545564 0.011155 -0.274839 13 6 0 -1.878005 1.107234 0.371158 14 1 0 -1.847179 -0.113796 -1.300402 15 1 0 -2.450081 1.887769 -0.093624 16 1 0 -1.587177 1.272319 1.391206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085947 0.000000 3 H 1.084485 1.752201 0.000000 4 C 1.507474 2.131602 2.141592 0.000000 5 C 2.506436 3.257771 2.654804 1.316289 0.000000 6 H 2.195429 2.470198 3.067905 1.078087 2.074288 7 H 3.486058 4.148729 3.722540 2.091259 1.073156 8 H 2.767892 3.611817 2.481015 2.093718 1.075291 9 C 1.557280 2.166170 2.172500 2.528085 3.484642 10 H 2.166205 2.389980 2.567963 3.440973 4.437241 11 H 2.172118 2.567276 3.055520 2.676819 3.754299 12 C 2.529365 3.442047 2.678666 3.137613 3.598506 13 C 3.482444 4.435602 3.751783 3.593755 3.831659 14 H 2.931989 3.817024 2.673393 3.741203 4.031021 15 H 4.370187 5.374455 4.454907 4.427698 4.409744 16 H 3.723519 4.580133 4.245020 3.554279 3.894073 6 7 8 9 10 6 H 0.000000 7 H 2.416807 0.000000 8 H 3.044749 1.825135 0.000000 9 C 2.926086 4.370221 3.731026 0.000000 10 H 3.812106 5.374322 4.586281 1.085856 0.000000 11 H 2.664476 4.455049 4.253130 1.084397 1.751833 12 C 3.735461 4.429392 3.566761 1.507817 2.131550 13 C 4.019855 4.406219 3.902640 2.506177 3.258454 14 H 4.512697 4.941197 3.713578 2.195318 2.467905 15 H 4.933015 4.903539 4.296880 3.486562 4.149415 16 H 3.694036 4.284350 4.232405 2.765243 3.611851 11 12 13 14 15 11 H 0.000000 12 C 2.141712 0.000000 13 C 2.655813 1.314998 0.000000 14 H 3.066340 1.076273 2.070261 0.000000 15 H 3.723718 2.091093 1.073559 2.413724 0.000000 16 H 2.481087 2.089970 1.073467 3.038696 1.824309 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1678995 2.5181281 1.9169603 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7428823485 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) = -231.690901853 A.U. after 10 cycles Convg = 0.3673D-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 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 -0.000034618 0.000024667 -0.000023965 2 1 -0.000017312 0.000047189 0.000000431 3 1 0.000018254 -0.000020863 0.000069506 4 6 0.000292271 0.000942851 -0.000037911 5 6 0.000115400 -0.001085623 -0.000196593 6 1 -0.000150292 0.000315397 -0.000820755 7 1 0.000182137 0.000163254 0.000043827 8 1 0.000240404 -0.000320360 0.000774181 9 6 -0.000082072 0.000099686 -0.000082435 10 1 -0.000007695 0.000007341 -0.000014281 11 1 -0.000012238 0.000009216 0.000011743 12 6 0.000159014 -0.000244679 0.000007244 13 6 -0.000725232 0.000138598 0.000167582 14 1 0.000011937 -0.000120518 -0.000517264 15 1 0.000021544 -0.000082099 0.000037532 16 1 -0.000011503 0.000125943 0.000581159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085623 RMS 0.000327914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.719712 -1.114011 -0.296396 2 1 0 1.192996 -2.063344 -0.064492 3 1 0 0.663518 -1.029602 -1.376000 4 6 0 1.544339 0.011380 0.275308 5 6 0 1.879443 1.106094 -0.371348 6 1 0 1.842733 -0.111966 1.301777 7 1 0 2.451495 1.886775 0.093556 8 1 0 1.592398 1.269395 -1.392710 9 6 0 -0.720360 -1.114091 0.296349 10 1 0 -1.193633 -2.063459 0.064322 11 1 0 -0.664056 -1.029689 1.376032 12 6 0 -1.544386 0.011360 -0.275521 13 6 0 -1.878897 1.107124 0.371674 14 1 0 -1.840988 -0.112841 -1.304137 15 1 0 -2.449353 1.887881 -0.094239 16 1 0 -1.593223 1.271447 1.394988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085822 0.000000 3 H 1.084356 1.751863 0.000000 4 C 1.507767 2.131522 2.141567 0.000000 5 C 2.505886 3.257408 2.654995 1.314860 0.000000 6 H 2.195319 2.469155 3.066447 1.076054 2.069871 7 H 3.486524 4.148763 3.723132 2.091189 1.073704 8 H 2.764799 3.609825 2.479614 2.089783 1.073426 9 C 1.557290 2.166152 2.172328 2.529030 3.483392 10 H 2.166208 2.390103 2.567567 3.441797 4.436178 11 H 2.172311 2.567527 3.055508 2.678139 3.752905 12 C 2.528445 3.441248 2.677591 3.137457 3.595864 13 C 3.483178 4.436060 3.752844 3.595621 3.831084 14 H 2.928321 3.813953 2.667988 3.737715 4.024613 15 H 4.369805 5.373990 4.454726 4.428024 4.407545 16 H 3.728385 4.584095 4.250421 3.561706 3.899576 6 7 8 9 10 6 H 0.000000 7 H 2.413577 0.000000 8 H 3.038270 1.824333 0.000000 9 C 2.929946 4.371154 3.725960 0.000000 10 H 3.815644 5.375143 4.581793 1.085874 0.000000 11 H 2.670528 4.456138 4.247741 1.084439 1.752060 12 C 3.738403 4.429499 3.559520 1.507546 2.131523 13 C 4.025147 4.408797 3.897342 2.506328 3.258320 14 H 4.512271 4.937349 3.702238 2.195420 2.469141 15 H 4.936624 4.904444 4.290024 3.486232 4.149103 16 H 3.705174 4.293261 4.233136 2.767614 3.612747 11 12 13 14 15 11 H 0.000000 12 C 2.141586 0.000000 13 C 2.655286 1.315849 0.000000 14 H 3.067423 1.077706 2.073185 0.000000 15 H 3.723063 2.091210 1.073348 2.415957 0.000000 16 H 2.481721 2.093037 1.075073 3.043504 1.825033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1686020 2.5184596 1.9171809 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7577360360 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) = -231.690903447 A.U. after 9 cycles Convg = 0.7829D-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 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 0.000049440 0.000141047 0.000143767 2 1 0.000018278 -0.000022611 0.000020206 3 1 -0.000004151 -0.000000733 -0.000031771 4 6 -0.000250931 -0.000290263 -0.000073320 5 6 0.000963187 0.000312893 -0.000252922 6 1 0.000026707 -0.000187632 0.000668928 7 1 -0.000117781 -0.000146279 -0.000058155 8 1 -0.000042786 0.000162872 -0.000597655 9 6 0.000015083 0.000061608 -0.000006359 10 1 0.000003167 0.000007730 -0.000006760 11 1 -0.000016924 -0.000013861 -0.000029538 12 6 -0.000087379 0.000562206 -0.000133082 13 6 -0.000471469 -0.000633231 0.000464681 14 1 0.000127250 0.000209207 0.000537106 15 1 -0.000044049 0.000076556 -0.000025142 16 1 -0.000167641 -0.000239507 -0.000619984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963187 RMS 0.000296083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000098400 Magnitude of corrector gradient = 0.0012927277 Magnitude of analytic gradient = 0.0020513253 Magnitude of difference = 0.0017532292 Angle between gradients (degrees)= 58.0664 Pt 34 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 0.719745 -1.114086 -0.296559 2 1 0 1.193050 -2.063475 -0.064690 3 1 0 0.663617 -1.029367 -1.376204 4 6 0 1.543244 0.011372 0.275959 5 6 0 1.880219 1.106057 -0.371792 6 1 0 1.836742 -0.111801 1.305661 7 1 0 2.449278 1.887217 0.094886 8 1 0 1.597037 1.269192 -1.395863 9 6 0 -0.720375 -1.114183 0.296174 10 1 0 -1.193704 -2.063491 0.064112 11 1 0 -0.664000 -1.030082 1.375837 12 6 0 -1.544885 0.011437 -0.275174 13 6 0 -1.877845 1.107222 0.371308 14 1 0 -1.844640 -0.112748 -1.301581 15 1 0 -2.448957 1.888173 -0.093772 16 1 0 -1.588733 1.271347 1.392164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085873 0.000000 3 H 1.084418 1.752070 0.000000 4 C 1.507508 2.131588 2.141617 0.000000 5 C 2.506270 3.257674 2.654995 1.315852 0.000000 6 H 2.195305 2.470067 3.067662 1.077775 2.073384 7 H 3.486019 4.148679 3.722788 2.091047 1.073233 8 H 2.767331 3.611356 2.480934 2.092843 1.074954 9 C 1.557331 2.166235 2.172435 2.528094 3.484069 10 H 2.166274 2.390228 2.567794 3.441050 4.436784 11 H 2.172261 2.567422 3.055535 2.676993 3.753712 12 C 2.528993 3.441780 2.678249 3.136923 3.597063 13 C 3.482489 4.435517 3.752044 3.593582 3.830828 14 H 2.930669 3.816123 2.671537 3.739224 4.027973 15 H 4.369823 5.374066 4.454749 4.426822 4.408034 16 H 3.724399 4.580587 4.246201 3.555662 3.895188 6 7 8 9 10 6 H 0.000000 7 H 2.416041 0.000000 8 H 3.043491 1.824994 0.000000 9 C 2.926206 4.369854 3.730130 0.000000 10 H 3.812367 5.374045 4.585471 1.085854 0.000000 11 H 2.664934 4.454658 4.252208 1.084400 1.751897 12 C 3.734920 4.428186 3.565047 1.507739 2.131612 13 C 4.019600 4.405541 3.901786 2.505998 3.258196 14 H 4.511129 4.938392 3.709958 2.195373 2.468650 15 H 4.932091 4.901867 4.295189 3.486287 4.149245 16 H 3.695194 4.285763 4.233466 2.765139 3.611221 11 12 13 14 15 11 H 0.000000 12 C 2.141625 0.000000 13 C 2.655290 1.315122 0.000000 14 H 3.066591 1.076470 2.070746 0.000000 15 H 3.723176 2.091026 1.073477 2.414060 0.000000 16 H 2.480317 2.090290 1.073624 3.039321 1.824409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1677325 2.5190512 1.9175120 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7600702110 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) = -231.690904455 A.U. after 9 cycles Convg = 0.5786D-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 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 -0.000036537 0.000057761 0.000038733 2 1 0.000000809 0.000003619 0.000015224 3 1 0.000018656 -0.000009514 0.000018782 4 6 0.000097387 0.000545832 0.000147544 5 6 0.000372343 -0.000693395 -0.000349601 6 1 -0.000109102 0.000225416 -0.000591594 7 1 0.000131105 0.000128891 0.000025735 8 1 0.000173762 -0.000214228 0.000532041 9 6 -0.000048097 0.000081863 -0.000111164 10 1 -0.000006662 0.000003259 -0.000015806 11 1 -0.000006191 -0.000001568 0.000004364 12 6 0.000141719 -0.000101436 0.000018524 13 6 -0.000714295 -0.000021613 0.000148298 14 1 0.000016196 -0.000081078 -0.000363325 15 1 -0.000009721 -0.000023597 0.000027653 16 1 -0.000021375 0.000099787 0.000454592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714295 RMS 0.000242677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060047 Magnitude of corrector gradient = 0.0011115602 Magnitude of analytic gradient = 0.0016813167 Magnitude of difference = 0.0013575481 Angle between gradients (degrees)= 53.5735 Pt 34 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 0.719647 -1.114077 -0.296398 2 1 0 1.193023 -2.063426 -0.064518 3 1 0 0.663522 -1.029553 -1.376034 4 6 0 1.543787 0.011435 0.275586 5 6 0 1.879734 1.106077 -0.371511 6 1 0 1.840598 -0.111719 1.302944 7 1 0 2.450587 1.887071 0.094024 8 1 0 1.593821 1.269219 -1.393528 9 6 0 -0.720426 -1.114217 0.296266 10 1 0 -1.193756 -2.063499 0.064122 11 1 0 -0.664157 -1.030039 1.375927 12 6 0 -1.544454 0.011425 -0.275401 13 6 0 -1.878385 1.107213 0.371507 14 1 0 -1.841951 -0.112685 -1.303306 15 1 0 -2.448690 1.888230 -0.094284 16 1 0 -1.591604 1.271457 1.393994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085872 0.000000 3 H 1.084393 1.751953 0.000000 4 C 1.507697 2.131608 2.141581 0.000000 5 C 2.506098 3.257540 2.655025 1.315232 0.000000 6 H 2.195256 2.469507 3.066733 1.076443 2.070835 7 H 3.486470 4.148859 3.723087 2.091235 1.073568 8 H 2.765497 3.610184 2.479943 2.090566 1.073723 9 C 1.557260 2.166206 2.172341 2.528671 3.483742 10 H 2.166215 2.390244 2.567601 3.441542 4.436477 11 H 2.172245 2.567467 3.055490 2.677767 3.753387 12 C 2.528507 3.441403 2.677720 3.137008 3.596187 13 C 3.482815 4.435834 3.752461 3.594606 3.830866 14 H 2.928896 3.814584 2.668957 3.737850 4.025488 15 H 4.369560 5.373876 4.454459 4.427080 4.407252 16 H 3.726940 4.582887 4.248917 3.559378 3.898018 6 7 8 9 10 6 H 0.000000 7 H 2.414278 0.000000 8 H 3.039548 1.824446 0.000000 9 C 2.928693 4.370807 3.727185 0.000000 10 H 3.814633 5.374861 4.582831 1.085850 0.000000 11 H 2.668789 4.455832 4.249110 1.084399 1.751955 12 C 3.736966 4.428868 3.561042 1.507612 2.131566 13 C 4.022960 4.407400 3.898437 2.506248 3.258315 14 H 4.511508 4.937351 3.704366 2.195339 2.468945 15 H 4.934575 4.902894 4.291050 3.486275 4.149230 16 H 3.701551 4.290479 4.232874 2.766839 3.612308 11 12 13 14 15 11 H 0.000000 12 C 2.141602 0.000000 13 C 2.655383 1.315581 0.000000 14 H 3.067088 1.077263 2.072311 0.000000 15 H 3.723221 2.091135 1.073404 2.415269 0.000000 16 H 2.481405 2.092077 1.074570 3.042030 1.824822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1680113 2.5189548 1.9174021 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7626065155 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) = -231.690905926 A.U. after 8 cycles Convg = 0.9874D-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 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 0.000045233 0.000114216 0.000094387 2 1 0.000004283 0.000008469 0.000018974 3 1 0.000002570 -0.000006098 -0.000004910 4 6 -0.000092076 0.000038246 -0.000130075 5 6 0.000723773 -0.000073774 -0.000123060 6 1 -0.000000916 -0.000078868 0.000382366 7 1 -0.000028533 -0.000080396 -0.000038788 8 1 0.000012844 0.000070761 -0.000378952 9 6 -0.000019917 0.000080372 -0.000043110 10 1 -0.000004955 -0.000003501 -0.000016391 11 1 -0.000012595 -0.000004909 0.000001777 12 6 -0.000008873 0.000311540 -0.000089737 13 6 -0.000539780 -0.000390659 0.000356561 14 1 0.000082798 0.000110295 0.000214301 15 1 -0.000040411 0.000029734 0.000001579 16 1 -0.000123448 -0.000125429 -0.000244924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723773 RMS 0.000190926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025858 Magnitude of corrector gradient = 0.0010991335 Magnitude of analytic gradient = 0.0013227727 Magnitude of difference = 0.0008097519 Angle between gradients (degrees)= 37.6549 Pt 34 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14122 NET REACTION COORDINATE UP TO THIS POINT = 4.80497 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720033 -1.112240 -0.295533 2 1 0 1.193629 -2.060969 -0.061430 3 1 0 0.665924 -1.029141 -1.375408 4 6 0 1.542007 0.014428 0.276699 5 6 0 1.891294 1.102013 -0.376386 6 1 0 1.824133 -0.101930 1.310471 7 1 0 2.459114 1.884205 0.090084 8 1 0 1.619818 1.258257 -1.404841 9 6 0 -0.720884 -1.112999 0.294839 10 1 0 -1.193894 -2.061925 0.060393 11 1 0 -0.666203 -1.030891 1.374786 12 6 0 -1.544791 0.013510 -0.275518 13 6 0 -1.887626 1.103586 0.375807 14 1 0 -1.835301 -0.105262 -1.305695 15 1 0 -2.457899 1.885287 -0.088875 16 1 0 -1.607949 1.262336 1.400641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085902 0.000000 3 H 1.084419 1.752050 0.000000 4 C 1.507472 2.131425 2.141498 0.000000 5 C 2.506253 3.254287 2.653563 1.315812 0.000000 6 H 2.195224 2.473354 3.068406 1.077877 2.073517 7 H 3.485941 4.145938 3.721664 2.090927 1.073237 8 H 2.767568 3.606057 2.478501 2.093022 1.075096 9 C 1.557172 2.165856 2.172555 2.528260 3.490028 10 H 2.166034 2.390629 2.566534 3.441393 4.440683 11 H 2.172150 2.565687 3.055837 2.678559 3.762536 12 C 2.529257 3.442127 2.680325 3.135804 3.605786 13 C 3.487186 4.438435 3.759773 3.599787 3.853055 14 H 2.926459 3.814105 2.667309 3.731555 4.025995 15 H 4.373458 5.376555 4.461763 4.430915 4.428506 16 H 3.732977 4.585940 4.257677 3.569698 3.927879 6 7 8 9 10 6 H 0.000000 7 H 2.416046 0.000000 8 H 3.043809 1.825111 0.000000 9 C 2.920767 4.374648 3.740408 0.000000 10 H 3.809562 5.377480 4.592113 1.085893 0.000000 11 H 2.658736 4.462718 4.265257 1.084443 1.751890 12 C 3.725364 4.434458 3.583227 1.507698 2.131524 13 C 4.012981 4.425511 3.936596 2.506210 3.255950 14 H 4.498421 4.934387 3.715758 2.195260 2.471059 15 H 4.923718 4.920269 4.330440 3.486284 4.147346 16 H 3.694393 4.318018 4.276591 2.766206 3.608104 11 12 13 14 15 11 H 0.000000 12 C 2.141541 0.000000 13 C 2.654397 1.315304 0.000000 14 H 3.067338 1.076925 2.071593 0.000000 15 H 3.722442 2.090970 1.073405 2.414656 0.000000 16 H 2.479202 2.091187 1.074107 3.040767 1.824593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1832877 2.5040733 1.9121300 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6548245289 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) = -231.690951714 A.U. after 10 cycles Convg = 0.3951D-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 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 -0.000074348 0.000036828 0.000102228 2 1 0.000010805 -0.000014073 0.000018223 3 1 0.000014525 -0.000005181 0.000008261 4 6 0.000088442 0.000509462 0.000160545 5 6 0.000331282 -0.000613564 -0.000378087 6 1 -0.000111129 0.000235486 -0.000663746 7 1 0.000140652 0.000126208 0.000001556 8 1 0.000182583 -0.000231506 0.000623455 9 6 -0.000025460 0.000051336 -0.000092096 10 1 -0.000004987 0.000002594 -0.000020789 11 1 -0.000018796 -0.000002232 -0.000005842 12 6 0.000123236 0.000046454 -0.000096773 13 6 -0.000583712 -0.000172951 0.000243608 14 1 0.000051480 0.000031145 -0.000034336 15 1 -0.000047001 0.000016327 0.000018071 16 1 -0.000077573 -0.000016332 0.000115722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663746 RMS 0.000226241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.719870 -1.112373 -0.295240 2 1 0 1.193486 -2.061103 -0.061102 3 1 0 0.665694 -1.029557 -1.375131 4 6 0 1.542769 0.014328 0.276156 5 6 0 1.890932 1.101951 -0.376156 6 1 0 1.828680 -0.102114 1.307302 7 1 0 2.461123 1.883774 0.088859 8 1 0 1.616420 1.258284 -1.402306 9 6 0 -0.720909 -1.112829 0.294949 10 1 0 -1.194087 -2.061706 0.060581 11 1 0 -0.666497 -1.030411 1.374885 12 6 0 -1.544374 0.013725 -0.275791 13 6 0 -1.888358 1.103510 0.376053 14 1 0 -1.833811 -0.104691 -1.306474 15 1 0 -2.458720 1.885196 -0.088629 16 1 0 -1.610079 1.261890 1.401649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085920 0.000000 3 H 1.084417 1.751949 0.000000 4 C 1.507684 2.131468 2.141426 0.000000 5 C 2.506225 3.254321 2.653768 1.315163 0.000000 6 H 2.195046 2.472578 3.067269 1.076368 2.070672 7 H 3.486602 4.146258 3.722141 2.091240 1.073594 8 H 2.765757 3.605002 2.477667 2.090475 1.073676 9 C 1.556974 2.165849 2.172273 2.528848 3.489605 10 H 2.165889 2.390672 2.566202 3.441914 4.440362 11 H 2.172108 2.565916 3.055704 2.679467 3.762122 12 C 2.528889 3.441930 2.679811 3.136096 3.604946 13 C 3.487639 4.438879 3.760293 3.601240 3.853421 14 H 2.925629 3.813532 2.666012 3.730975 4.024324 15 H 4.373962 5.377048 4.462380 4.432283 4.428952 16 H 3.734330 4.587145 4.259153 3.572618 3.929790 6 7 8 9 10 6 H 0.000000 7 H 2.414195 0.000000 8 H 3.039361 1.824372 0.000000 9 C 2.923493 4.375778 3.737105 0.000000 10 H 3.812013 5.378492 4.589262 1.085907 0.000000 11 H 2.663122 4.464118 4.261764 1.084443 1.751946 12 C 3.727882 4.435545 3.578908 1.507635 2.131493 13 C 4.017105 4.428237 3.933191 2.506327 3.255783 14 H 4.499520 4.934309 3.710927 2.195324 2.471436 15 H 4.927456 4.923044 4.327301 3.486441 4.147239 16 H 3.700604 4.322597 4.274632 2.766713 3.608019 11 12 13 14 15 11 H 0.000000 12 C 2.141406 0.000000 13 C 2.654096 1.315621 0.000000 14 H 3.067453 1.077081 2.072106 0.000000 15 H 3.722190 2.091282 1.073441 2.415224 0.000000 16 H 2.479053 2.091899 1.074417 3.041633 1.824728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1844910 2.5036509 1.9118385 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6631422731 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) = -231.690953214 A.U. after 9 cycles Convg = 0.4915D-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 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 0.000051845 0.000128004 0.000080732 2 1 0.000004113 0.000006245 0.000026360 3 1 0.000005351 -0.000010792 -0.000007250 4 6 -0.000115586 -0.000006811 -0.000135267 5 6 0.000732538 -0.000005282 -0.000119358 6 1 0.000012130 -0.000091350 0.000445743 7 1 -0.000047847 -0.000102420 -0.000040963 8 1 -0.000006614 0.000081491 -0.000431448 9 6 -0.000036348 0.000078435 -0.000037606 10 1 -0.000001817 0.000008128 -0.000019356 11 1 -0.000012715 -0.000014513 -0.000008252 12 6 -0.000041996 0.000386124 0.000067696 13 6 -0.000503057 -0.000438631 0.000209004 14 1 0.000074310 0.000074060 0.000080339 15 1 -0.000014564 -0.000001540 0.000005412 16 1 -0.000099742 -0.000091150 -0.000115784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732538 RMS 0.000189699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000023050 Magnitude of corrector gradient = 0.0010352233 Magnitude of analytic gradient = 0.0013142758 Magnitude of difference = 0.0008651132 Angle between gradients (degrees)= 41.0988 Pt 35 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 0.719958 -1.112442 -0.295268 2 1 0 1.193470 -2.061139 -0.060878 3 1 0 0.665859 -1.029774 -1.375165 4 6 0 1.542331 0.014323 0.276405 5 6 0 1.891015 1.101960 -0.376317 6 1 0 1.825975 -0.102091 1.309196 7 1 0 2.459584 1.884055 0.089647 8 1 0 1.618191 1.258339 -1.403826 9 6 0 -0.720970 -1.112869 0.294899 10 1 0 -1.194127 -2.061686 0.060357 11 1 0 -0.666555 -1.030705 1.374834 12 6 0 -1.544398 0.013811 -0.275709 13 6 0 -1.887916 1.103535 0.375897 14 1 0 -1.833979 -0.104504 -1.306219 15 1 0 -2.457777 1.885460 -0.088912 16 1 0 -1.609073 1.261825 1.401071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085900 0.000000 3 H 1.084408 1.751982 0.000000 4 C 1.507550 2.131433 2.141501 0.000000 5 C 2.506296 3.254423 2.653864 1.315515 0.000000 6 H 2.195082 2.472860 3.067940 1.077340 2.072419 7 H 3.486180 4.146114 3.722032 2.090964 1.073343 8 H 2.767007 3.605944 2.478551 2.092010 1.074552 9 C 1.557103 2.165842 2.172398 2.528524 3.489766 10 H 2.165930 2.390673 2.566148 3.441612 4.440433 11 H 2.172174 2.565689 3.055785 2.679143 3.762440 12 C 2.529059 3.442019 2.680132 3.135718 3.605032 13 C 3.487410 4.438567 3.760185 3.600400 3.853071 14 H 2.925843 3.813757 2.666471 3.730723 4.024408 15 H 4.373558 5.376620 4.462078 4.431194 4.428145 16 H 3.733510 4.586244 4.258430 3.571062 3.928776 6 7 8 9 10 6 H 0.000000 7 H 2.415271 0.000000 8 H 3.042109 1.824808 0.000000 9 C 2.921882 4.374884 3.738979 0.000000 10 H 3.810594 5.377670 4.590809 1.085882 0.000000 11 H 2.660703 4.463214 4.263887 1.084422 1.751886 12 C 3.726227 4.434318 3.580987 1.507659 2.131506 13 C 4.014669 4.426275 3.934993 2.506147 3.255692 14 H 4.498407 4.933305 3.712728 2.195261 2.471336 15 H 4.924997 4.920602 4.328487 3.486229 4.147175 16 H 3.697061 4.319835 4.275827 2.766138 3.607689 11 12 13 14 15 11 H 0.000000 12 C 2.141474 0.000000 13 C 2.654162 1.315330 0.000000 14 H 3.067372 1.076943 2.071661 0.000000 15 H 3.722237 2.090987 1.073404 2.414730 0.000000 16 H 2.478855 2.091247 1.074146 3.040864 1.824628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1836883 2.5041433 1.9121340 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6630677350 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) = -231.690953595 A.U. after 8 cycles Convg = 0.6316D-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 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 -0.000026960 0.000071643 0.000085673 2 1 0.000012103 -0.000010398 0.000022406 3 1 0.000014168 -0.000001773 -0.000007278 4 6 -0.000008111 0.000248724 0.000133411 5 6 0.000469477 -0.000346104 -0.000319063 6 1 -0.000064519 0.000120451 -0.000266725 7 1 0.000088582 0.000052480 -0.000010521 8 1 0.000117364 -0.000114211 0.000216737 9 6 -0.000017540 0.000065135 -0.000091166 10 1 -0.000010966 -0.000006021 -0.000021561 11 1 -0.000012016 -0.000003208 0.000007317 12 6 0.000085743 0.000081485 -0.000072186 13 6 -0.000558205 -0.000182632 0.000234371 14 1 0.000052140 0.000034290 -0.000020541 15 1 -0.000051995 0.000015475 0.000020869 16 1 -0.000089263 -0.000025335 0.000088255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558205 RMS 0.000155933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000009353 Magnitude of corrector gradient = 0.0009351326 Magnitude of analytic gradient = 0.0010803329 Magnitude of difference = 0.0004894800 Angle between gradients (degrees)= 26.8927 Pt 35 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: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14354 NET REACTION COORDINATE UP TO THIS POINT = 4.94851 # OF POINTS ALONG THE PATH = 35 # 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 0.720233 -1.110905 -0.293806 2 1 0 1.193914 -2.059001 -0.056935 3 1 0 0.668157 -1.030351 -1.374002 4 6 0 1.542200 0.017076 0.276512 5 6 0 1.901438 1.097985 -0.380695 6 1 0 1.819051 -0.092934 1.310551 7 1 0 2.471330 1.880625 0.083461 8 1 0 1.636512 1.247918 -1.410085 9 6 0 -0.721360 -1.111364 0.293622 10 1 0 -1.194517 -2.059667 0.056680 11 1 0 -0.669118 -1.030912 1.373833 12 6 0 -1.543650 0.016339 -0.276439 13 6 0 -1.899010 1.099651 0.380784 14 1 0 -1.822833 -0.095839 -1.311005 15 1 0 -2.468475 1.882326 -0.083328 16 1 0 -1.631180 1.251765 1.410574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085987 0.000000 3 H 1.084447 1.751916 0.000000 4 C 1.507724 2.131334 2.141320 0.000000 5 C 2.506390 3.251457 2.652820 1.315043 0.000000 6 H 2.194910 2.475123 3.067595 1.076098 2.070119 7 H 3.486821 4.143930 3.721480 2.091259 1.073659 8 H 2.765808 3.600365 2.475787 2.090090 1.073457 9 C 1.556683 2.165452 2.172163 2.529303 3.494996 10 H 2.165469 2.391131 2.564351 3.442500 4.443760 11 H 2.172030 2.564167 3.055962 2.681850 3.770720 12 C 2.529060 3.442307 2.681846 3.135000 3.612403 13 C 3.493145 4.442393 3.769155 3.608984 3.875984 14 H 2.921000 3.811491 2.661262 3.722420 4.020060 15 H 4.378538 5.380321 4.470793 4.437810 4.449692 16 H 3.743830 4.593028 4.271869 3.588996 3.963796 6 7 8 9 10 6 H 0.000000 7 H 2.413743 0.000000 8 H 3.038597 1.824259 0.000000 9 C 2.919766 4.380574 3.745449 0.000000 10 H 3.810751 5.381919 4.594153 1.085955 0.000000 11 H 2.659848 4.472641 4.273078 1.084462 1.751935 12 C 3.719978 4.441301 3.593796 1.507595 2.131353 13 C 4.013814 4.449515 3.965994 2.506600 3.253098 14 H 4.487303 4.928568 3.712488 2.195305 2.474261 15 H 4.922137 4.942620 4.360467 3.486643 4.145104 16 H 3.704364 4.357439 4.316705 2.767622 3.604065 11 12 13 14 15 11 H 0.000000 12 C 2.141247 0.000000 13 C 2.652938 1.315974 0.000000 14 H 3.068188 1.077430 2.072957 0.000000 15 H 3.721285 2.091531 1.073439 2.416026 0.000000 16 H 2.477403 2.092833 1.074867 3.042985 1.824942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2005964 2.4885398 1.9062423 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5567759492 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) = -231.690997292 A.U. after 9 cycles Convg = 0.8053D-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 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 0.000088809 0.000126009 0.000080929 2 1 0.000000657 0.000018671 0.000025524 3 1 0.000004646 -0.000007409 -0.000006571 4 6 -0.000134708 -0.000104071 -0.000204297 5 6 0.000729943 0.000121430 -0.000055577 6 1 0.000020601 -0.000145847 0.000655071 7 1 -0.000074276 -0.000152081 -0.000059691 8 1 -0.000026225 0.000126122 -0.000616502 9 6 -0.000034759 0.000070714 -0.000026548 10 1 -0.000002751 0.000006899 -0.000021117 11 1 -0.000012618 -0.000015302 -0.000006270 12 6 -0.000192970 0.000723484 0.000165243 13 6 -0.000293637 -0.000718644 0.000160081 14 1 0.000105410 0.000160425 0.000334590 15 1 -0.000022179 -0.000012939 0.000004018 16 1 -0.000155942 -0.000197459 -0.000428886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729943 RMS 0.000256309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.720286 -1.110899 -0.293902 2 1 0 1.193860 -2.058971 -0.056851 3 1 0 0.668231 -1.030351 -1.374102 4 6 0 1.541650 0.017091 0.276811 5 6 0 1.901656 1.097948 -0.381023 6 1 0 1.815199 -0.092756 1.313212 7 1 0 2.469923 1.880791 0.084076 8 1 0 1.639557 1.247657 -1.412540 9 6 0 -0.721489 -1.111394 0.293596 10 1 0 -1.194601 -2.059657 0.056506 11 1 0 -0.669121 -1.031246 1.373819 12 6 0 -1.544055 0.016450 -0.276054 13 6 0 -1.898084 1.099583 0.380478 14 1 0 -1.824454 -0.095459 -1.309627 15 1 0 -2.467707 1.882385 -0.083236 16 1 0 -1.628923 1.251266 1.409097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085958 0.000000 3 H 1.084449 1.751998 0.000000 4 C 1.507552 2.131272 2.141380 0.000000 5 C 2.506438 3.251492 2.652772 1.315524 0.000000 6 H 2.195055 2.475709 3.068595 1.077507 2.072603 7 H 3.486303 4.143661 3.721173 2.090984 1.073354 8 H 2.767526 3.601434 2.476747 2.092316 1.074772 9 C 1.556877 2.165474 2.172350 2.528944 3.495310 10 H 2.165576 2.391149 2.564421 3.442163 4.443952 11 H 2.172116 2.563929 3.056073 2.681407 3.771184 12 C 2.529520 3.442615 2.682482 3.134842 3.612973 13 C 3.492403 4.441603 3.768440 3.607534 3.875294 14 H 2.922074 3.812485 2.663016 3.722916 4.021246 15 H 4.378063 5.379783 4.470400 4.436655 4.449197 16 H 3.741499 4.590727 4.269530 3.585777 3.961442 6 7 8 9 10 6 H 0.000000 7 H 2.415434 0.000000 8 H 3.042578 1.824891 0.000000 9 C 2.917537 4.379746 3.748407 0.000000 10 H 3.808793 5.381136 4.596616 1.085932 0.000000 11 H 2.656366 4.471800 4.276353 1.084458 1.751877 12 C 3.717832 4.440437 3.597618 1.507696 2.131416 13 C 4.010004 4.447204 3.968847 2.506061 3.252790 14 H 4.486241 4.928453 3.716709 2.195217 2.474087 15 H 4.918794 4.940465 4.363434 3.486258 4.144879 16 H 3.698319 4.353449 4.317941 2.765853 3.602825 11 12 13 14 15 11 H 0.000000 12 C 2.141321 0.000000 13 C 2.652830 1.315123 0.000000 14 H 3.067796 1.076764 2.071232 0.000000 15 H 3.721178 2.090940 1.073444 2.414473 0.000000 16 H 2.476353 2.090863 1.074017 3.040289 1.824535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2004324 2.4890791 1.9066201 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5640564709 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) = -231.690998690 A.U. after 8 cycles Convg = 0.9006D-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 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 -0.000031590 0.000062978 0.000071221 2 1 0.000007098 -0.000007161 0.000019529 3 1 0.000017969 -0.000004212 0.000004077 4 6 -0.000030722 0.000266874 0.000217692 5 6 0.000472207 -0.000345631 -0.000434039 6 1 -0.000078802 0.000140352 -0.000382166 7 1 0.000061128 0.000049981 -0.000004325 8 1 0.000118345 -0.000143900 0.000366139 9 6 -0.000020294 0.000069551 -0.000098252 10 1 -0.000008300 -0.000003242 -0.000022562 11 1 -0.000011071 -0.000007502 0.000001734 12 6 0.000198800 -0.000092452 -0.000104072 13 6 -0.000652678 0.000017884 0.000294487 14 1 0.000035691 -0.000014297 -0.000154324 15 1 -0.000018165 -0.000009419 0.000024496 16 1 -0.000059616 0.000020197 0.000200364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652678 RMS 0.000186317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027063 Magnitude of corrector gradient = 0.0009794939 Magnitude of analytic gradient = 0.0012908408 Magnitude of difference = 0.0008468193 Angle between gradients (degrees)= 40.9962 Pt 36 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 0.720277 -1.110958 -0.293749 2 1 0 1.193930 -2.059011 -0.056709 3 1 0 0.668297 -1.030482 -1.373957 4 6 0 1.541934 0.017088 0.276670 5 6 0 1.901270 1.098039 -0.380884 6 1 0 1.817827 -0.092936 1.311492 7 1 0 2.470390 1.880812 0.083567 8 1 0 1.636850 1.247909 -1.410810 9 6 0 -0.721422 -1.111447 0.293554 10 1 0 -1.194601 -2.059623 0.056277 11 1 0 -0.669289 -1.031332 1.373772 12 6 0 -1.543487 0.016494 -0.276343 13 6 0 -1.898690 1.099571 0.380747 14 1 0 -1.822596 -0.095285 -1.310703 15 1 0 -2.467819 1.882432 -0.083376 16 1 0 -1.630742 1.251246 1.410154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085974 0.000000 3 H 1.084448 1.751943 0.000000 4 C 1.507643 2.131300 2.141312 0.000000 5 C 2.506393 3.251520 2.652738 1.315277 0.000000 6 H 2.194946 2.475212 3.067907 1.076605 2.071116 7 H 3.486539 4.143819 3.721230 2.091121 1.073474 8 H 2.766258 3.600763 2.475989 2.090817 1.073837 9 C 1.556734 2.165441 2.172204 2.529162 3.495026 10 H 2.165465 2.391202 2.564194 3.442372 4.443687 11 H 2.172063 2.563978 3.056002 2.681851 3.771049 12 C 2.529047 3.442297 2.681959 3.134589 3.612066 13 C 3.492903 4.442107 3.769024 3.608393 3.875537 14 H 2.920957 3.811582 2.661418 3.721888 4.019423 15 H 4.378195 5.379971 4.470558 4.437033 4.448901 16 H 3.743072 4.592196 4.271199 3.588009 3.963130 6 7 8 9 10 6 H 0.000000 7 H 2.414399 0.000000 8 H 3.039991 1.824422 0.000000 9 C 2.919135 4.380111 3.746047 0.000000 10 H 3.810268 5.381443 4.594478 1.085926 0.000000 11 H 2.658987 4.472448 4.274004 1.084438 1.751892 12 C 3.719089 4.440318 3.594154 1.507589 2.131342 13 C 4.012587 4.448316 3.966324 2.506425 3.252926 14 H 4.486490 4.927340 3.712407 2.195179 2.474194 15 H 4.920822 4.941030 4.360390 3.486444 4.144922 16 H 3.702592 4.356084 4.316828 2.766944 3.603478 11 12 13 14 15 11 H 0.000000 12 C 2.141270 0.000000 13 C 2.652975 1.315672 0.000000 14 H 3.068014 1.077171 2.072311 0.000000 15 H 3.721292 2.091256 1.073401 2.415368 0.000000 16 H 2.477071 2.092008 1.074468 3.041877 1.824754 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2002611 2.4891044 1.9065657 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5647594570 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) = -231.690999193 A.U. after 8 cycles Convg = 0.7263D-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 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 0.000048178 0.000090092 0.000079983 2 1 0.000005788 0.000007590 0.000021386 3 1 0.000007723 -0.000007838 -0.000002921 4 6 -0.000049644 0.000079089 -0.000099162 5 6 0.000558479 -0.000146107 -0.000080042 6 1 -0.000014800 -0.000032901 0.000278944 7 1 0.000014931 -0.000041048 -0.000027654 8 1 0.000033044 0.000037602 -0.000333302 9 6 -0.000015149 0.000078954 -0.000063790 10 1 -0.000012988 -0.000009809 -0.000023434 11 1 -0.000010731 -0.000008050 0.000011813 12 6 -0.000085040 0.000441790 0.000073672 13 6 -0.000389595 -0.000491378 0.000144653 14 1 0.000073336 0.000095996 0.000143563 15 1 -0.000044449 0.000009514 0.000009711 16 1 -0.000119084 -0.000103495 -0.000133420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558479 RMS 0.000163607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000011326 Magnitude of corrector gradient = 0.0009268730 Magnitude of analytic gradient = 0.0011334995 Magnitude of difference = 0.0007290033 Angle between gradients (degrees)= 39.8793 Pt 36 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: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14348 NET REACTION COORDINATE UP TO THIS POINT = 5.09200 # OF POINTS ALONG THE PATH = 36 # 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 0.720610 -1.109374 -0.292436 2 1 0 1.194337 -2.056761 -0.052604 3 1 0 0.670758 -1.031019 -1.372957 4 6 0 1.540645 0.019989 0.277397 5 6 0 1.912192 1.093891 -0.385851 6 1 0 1.803752 -0.083127 1.317606 7 1 0 2.479640 1.877682 0.078558 8 1 0 1.660958 1.236824 -1.421568 9 6 0 -0.722104 -1.110097 0.292200 10 1 0 -1.195208 -2.057695 0.052137 11 1 0 -0.671936 -1.032368 1.372749 12 6 0 -1.543348 0.019220 -0.276429 13 6 0 -1.908060 1.095627 0.385043 14 1 0 -1.813638 -0.085899 -1.313455 15 1 0 -2.476550 1.879624 -0.078030 16 1 0 -1.649475 1.240461 1.417479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086038 0.000000 3 H 1.084504 1.752031 0.000000 4 C 1.507523 2.131131 2.141258 0.000000 5 C 2.506585 3.248534 2.651561 1.315755 0.000000 6 H 2.195134 2.478728 3.069414 1.077911 2.073378 7 H 3.486305 4.141141 3.720146 2.090998 1.073313 8 H 2.768363 3.597152 2.475070 2.093238 1.075294 9 C 1.556671 2.165135 2.172341 2.529298 3.500976 10 H 2.165272 2.391839 2.562574 3.442732 4.447501 11 H 2.172086 2.562027 3.056424 2.683797 3.780393 12 C 2.529721 3.443067 2.684705 3.133327 3.620448 13 C 3.497273 4.444542 3.776703 3.614160 3.897257 14 H 2.917601 3.810768 2.658762 3.713925 4.016735 15 H 4.381998 5.382489 4.478194 4.440994 4.469137 16 H 3.750045 4.595659 4.281312 3.600862 3.994866 6 7 8 9 10 6 H 0.000000 7 H 2.415955 0.000000 8 H 3.043967 1.825189 0.000000 9 C 2.913087 4.384476 3.758194 0.000000 10 H 3.807110 5.384459 4.602537 1.086001 0.000000 11 H 2.652005 4.480597 4.289503 1.084502 1.751891 12 C 3.708706 4.445709 3.614067 1.507693 2.131369 13 C 4.004583 4.467377 4.002708 2.506059 3.249989 14 H 4.473030 4.921949 3.719422 2.195121 2.476950 15 H 4.911331 4.958663 4.397415 3.486199 4.142616 16 H 3.699545 4.387294 4.361096 2.766115 3.598382 11 12 13 14 15 11 H 0.000000 12 C 2.141258 0.000000 13 C 2.651779 1.314995 0.000000 14 H 3.068384 1.076814 2.071187 0.000000 15 H 3.720362 2.090773 1.073437 2.414333 0.000000 16 H 2.474538 2.090937 1.074136 3.040424 1.824590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2166076 2.4746231 1.9013624 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4633701040 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) = -231.691041441 A.U. after 9 cycles Convg = 0.8952D-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 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 -0.000043188 0.000008365 0.000073508 2 1 -0.000003233 0.000006659 0.000013971 3 1 0.000020616 -0.000005101 0.000027937 4 6 0.000059857 0.000462082 0.000219506 5 6 0.000322288 -0.000521681 -0.000512357 6 1 -0.000119221 0.000219009 -0.000675751 7 1 0.000076164 0.000079301 -0.000006574 8 1 0.000170794 -0.000242475 0.000738869 9 6 -0.000017451 0.000050460 -0.000105844 10 1 0.000001397 0.000011056 -0.000022710 11 1 -0.000015629 -0.000003075 -0.000011590 12 6 0.000278073 -0.000214341 -0.000199022 13 6 -0.000684612 0.000155016 0.000421302 14 1 0.000038626 -0.000009335 -0.000122497 15 1 -0.000023224 -0.000005608 0.000035300 16 1 -0.000061257 0.000009670 0.000125951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738869 RMS 0.000248486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.720628 -1.109491 -0.292278 2 1 0 1.194390 -2.056835 -0.052444 3 1 0 0.670835 -1.031250 -1.372778 4 6 0 1.541172 0.019943 0.277055 5 6 0 1.911670 1.093881 -0.385653 6 1 0 1.807374 -0.083247 1.315013 7 1 0 2.480485 1.877564 0.077650 8 1 0 1.657365 1.236726 -1.419006 9 6 0 -0.721939 -1.110057 0.292155 10 1 0 -1.195168 -2.057544 0.052003 11 1 0 -0.672022 -1.032214 1.372679 12 6 0 -1.542760 0.019292 -0.276726 13 6 0 -1.908852 1.095679 0.385424 14 1 0 -1.812161 -0.085750 -1.314299 15 1 0 -2.477468 1.879558 -0.077696 16 1 0 -1.651128 1.240460 1.418377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086016 0.000000 3 H 1.084472 1.751918 0.000000 4 C 1.507665 2.131158 2.141131 0.000000 5 C 2.506421 3.248466 2.651466 1.315216 0.000000 6 H 2.194898 2.478051 3.068331 1.076508 2.070936 7 H 3.486609 4.141312 3.720185 2.091131 1.073480 8 H 2.766175 3.595745 2.473680 2.090618 1.073729 9 C 1.556458 2.165053 2.172102 2.529585 3.500380 10 H 2.165088 2.391839 2.562273 3.442987 4.446961 11 H 2.171988 2.562093 3.056272 2.684336 3.779878 12 C 2.529293 3.442760 2.684208 3.133259 3.619350 13 C 3.498031 4.445243 3.777550 3.615470 3.897557 14 H 2.916777 3.810092 2.657566 3.713276 4.015075 15 H 4.382725 5.383156 4.479046 4.442239 4.469525 16 H 3.751512 4.597004 4.282841 3.603202 3.996191 6 7 8 9 10 6 H 0.000000 7 H 2.414317 0.000000 8 H 3.039686 1.824330 0.000000 9 C 2.915133 4.384907 3.754537 0.000000 10 H 3.808976 5.384808 4.599242 1.085979 0.000000 11 H 2.655423 4.481318 4.285748 1.084474 1.751904 12 C 3.710464 4.445813 3.609397 1.507582 2.131228 13 C 4.008034 4.469043 3.999220 2.506538 3.250128 14 H 4.473736 4.921273 3.714500 2.195104 2.476980 15 H 4.914479 4.960386 4.394222 3.486613 4.142691 16 H 3.704608 4.390179 4.358541 2.767075 3.598849 11 12 13 14 15 11 H 0.000000 12 C 2.141118 0.000000 13 C 2.651858 1.315703 0.000000 14 H 3.068478 1.077111 2.072241 0.000000 15 H 3.720435 2.091383 1.073439 2.415421 0.000000 16 H 2.475032 2.091977 1.074419 3.041756 1.824696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2170557 2.4745334 1.9012196 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4706956722 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) = -231.691042997 A.U. after 8 cycles Convg = 0.8977D-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 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 0.000062246 0.000093229 0.000083726 2 1 0.000006659 0.000001969 0.000023069 3 1 0.000005954 -0.000012845 -0.000004775 4 6 -0.000077645 0.000034517 -0.000124269 5 6 0.000573465 -0.000104069 -0.000042531 6 1 -0.000010007 -0.000054272 0.000354815 7 1 -0.000005411 -0.000046802 -0.000022865 8 1 0.000017154 0.000062854 -0.000429335 9 6 -0.000017082 0.000088434 -0.000056386 10 1 -0.000009955 -0.000005850 -0.000022722 11 1 -0.000010594 -0.000012419 0.000004670 12 6 -0.000103928 0.000508684 0.000133756 13 6 -0.000390367 -0.000527706 0.000081209 14 1 0.000066433 0.000080026 0.000097252 15 1 -0.000011465 -0.000017970 0.000008911 16 1 -0.000095456 -0.000087780 -0.000084526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573465 RMS 0.000175992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022546 Magnitude of corrector gradient = 0.0009613739 Magnitude of analytic gradient = 0.0012193049 Magnitude of difference = 0.0008957364 Angle between gradients (degrees)= 46.6746 Pt 37 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 0.720650 -1.109519 -0.292323 2 1 0 1.194343 -2.056852 -0.052321 3 1 0 0.670878 -1.031378 -1.372831 4 6 0 1.540764 0.019975 0.277239 5 6 0 1.911851 1.093827 -0.385779 6 1 0 1.804884 -0.082976 1.316580 7 1 0 2.479577 1.877715 0.078264 8 1 0 1.659608 1.236561 -1.420611 9 6 0 -0.722054 -1.110066 0.292164 10 1 0 -1.195267 -2.057574 0.051977 11 1 0 -0.672025 -1.032375 1.372713 12 6 0 -1.542996 0.019373 -0.276540 13 6 0 -1.908262 1.095657 0.385165 14 1 0 -1.812660 -0.085553 -1.313852 15 1 0 -2.476515 1.879702 -0.078031 16 1 0 -1.650249 1.240320 1.417852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086014 0.000000 3 H 1.084473 1.751959 0.000000 4 C 1.507563 2.131157 2.141209 0.000000 5 C 2.506477 3.248506 2.651562 1.315468 0.000000 6 H 2.194976 2.478475 3.068935 1.077306 2.072277 7 H 3.486363 4.141220 3.720200 2.090971 1.073373 8 H 2.767449 3.596563 2.474554 2.092105 1.074653 9 C 1.556605 2.165098 2.172247 2.529340 3.500600 10 H 2.165200 2.391886 2.562353 3.442793 4.447150 11 H 2.172059 2.561953 3.056370 2.684016 3.780138 12 C 2.529573 3.442965 2.684617 3.133089 3.619717 13 C 3.497567 4.444758 3.777141 3.614488 3.897130 14 H 2.917137 3.810453 2.658200 3.713241 4.015500 15 H 4.382149 5.382594 4.478501 4.441096 4.468787 16 H 3.750681 4.596135 4.282074 3.601778 3.995385 6 7 8 9 10 6 H 0.000000 7 H 2.415150 0.000000 8 H 3.042121 1.824844 0.000000 9 C 2.913718 4.384407 3.756670 0.000000 10 H 3.807777 5.384392 4.601104 1.085999 0.000000 11 H 2.653222 4.480717 4.288036 1.084493 1.751902 12 C 3.709017 4.445268 3.612079 1.507648 2.131326 13 C 4.005517 4.467543 4.001298 2.506183 3.249960 14 H 4.472785 4.920946 3.716992 2.195071 2.477000 15 H 4.911967 4.958556 4.395869 3.486243 4.142540 16 H 3.701259 4.388192 4.360280 2.766412 3.598435 11 12 13 14 15 11 H 0.000000 12 C 2.141215 0.000000 13 C 2.651802 1.315166 0.000000 14 H 3.068412 1.076914 2.071486 0.000000 15 H 3.720354 2.090858 1.073400 2.414576 0.000000 16 H 2.474693 2.091215 1.074216 3.040810 1.824607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2167543 2.4748835 1.9014652 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4727186533 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) = -231.691043329 A.U. after 8 cycles Convg = 0.5538D-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 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 -0.000017193 0.000049094 0.000087735 2 1 0.000006256 -0.000003022 0.000021536 3 1 0.000014785 -0.000004223 0.000001276 4 6 -0.000026241 0.000227646 0.000114171 5 6 0.000446391 -0.000289566 -0.000369198 6 1 -0.000067917 0.000101393 -0.000231694 7 1 0.000051281 0.000032797 -0.000016652 8 1 0.000107868 -0.000112244 0.000261060 9 6 -0.000020173 0.000050935 -0.000087322 10 1 -0.000002853 0.000007346 -0.000020737 11 1 -0.000013987 -0.000005539 -0.000006048 12 6 0.000184232 -0.000044418 -0.000139634 13 6 -0.000593858 -0.000025385 0.000346271 14 1 0.000043954 0.000020813 -0.000049844 15 1 -0.000040221 0.000012381 0.000023008 16 1 -0.000072323 -0.000018007 0.000066072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593858 RMS 0.000159305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008894 Magnitude of corrector gradient = 0.0008755628 Magnitude of analytic gradient = 0.0011036955 Magnitude of difference = 0.0005790217 Angle between gradients (degrees)= 31.4101 Pt 37 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: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14362 NET REACTION COORDINATE UP TO THIS POINT = 5.23562 # OF POINTS ALONG THE PATH = 37 # 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 0.721253 -1.108321 -0.290630 2 1 0 1.194995 -2.054868 -0.047497 3 1 0 0.673930 -1.032769 -1.371439 4 6 0 1.540334 0.022778 0.277470 5 6 0 1.921523 1.089844 -0.390326 6 1 0 1.796834 -0.073440 1.318535 7 1 0 2.489211 1.874834 0.072076 8 1 0 1.676992 1.225657 -1.426903 9 6 0 -0.722292 -1.108652 0.290526 10 1 0 -1.195704 -2.055285 0.047187 11 1 0 -0.674901 -1.033300 1.371353 12 6 0 -1.541436 0.022342 -0.277395 13 6 0 -1.919406 1.091769 0.390322 14 1 0 -1.800341 -0.075729 -1.318576 15 1 0 -2.487017 1.876828 -0.072041 16 1 0 -1.672333 1.229585 1.427064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086046 0.000000 3 H 1.084479 1.751861 0.000000 4 C 1.507653 2.131074 2.140967 0.000000 5 C 2.506495 3.245703 2.650388 1.315251 0.000000 6 H 2.194827 2.480788 3.068743 1.076506 2.070986 7 H 3.486610 4.139064 3.719292 2.091091 1.073450 8 H 2.766227 3.591230 2.471780 2.090570 1.073654 9 C 1.556138 2.164619 2.171939 2.529779 3.505239 10 H 2.164621 2.392573 2.559994 3.443441 4.449759 11 H 2.171880 2.559932 3.056511 2.686848 3.788492 12 C 2.529493 3.443212 2.686641 3.131323 3.625520 13 C 3.503879 4.448877 3.787196 3.622883 3.919457 14 H 2.912276 3.808500 2.653438 3.703671 4.009049 15 H 4.387698 5.386654 4.488404 4.447383 4.489529 16 H 3.761054 4.602557 4.295906 3.619279 4.029669 6 7 8 9 10 6 H 0.000000 7 H 2.414294 0.000000 8 H 3.039646 1.824300 0.000000 9 C 2.911093 4.388925 3.762330 0.000000 10 H 3.807797 5.387490 4.603249 1.086023 0.000000 11 H 2.652092 4.489651 4.297037 1.084487 1.751887 12 C 3.701380 4.449716 3.623205 1.507540 2.131059 13 C 4.003714 4.488916 4.031663 2.506969 3.247373 14 H 4.460272 4.913132 3.714456 2.195069 2.479825 15 H 4.908017 4.978315 4.427036 3.486947 4.140436 16 H 3.707395 4.423888 4.400355 2.767968 3.594663 11 12 13 14 15 11 H 0.000000 12 C 2.140942 0.000000 13 C 2.650874 1.316200 0.000000 14 H 3.069084 1.077362 2.073056 0.000000 15 H 3.719676 2.091748 1.073443 2.416165 0.000000 16 H 2.473584 2.092785 1.074649 3.042822 1.824815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2329189 2.4605031 1.8960176 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3713337173 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) = -231.691084605 A.U. after 10 cycles Convg = 0.3840D-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 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 0.000078236 0.000097597 0.000085937 2 1 0.000014482 -0.000005696 0.000028210 3 1 0.000005765 -0.000011049 -0.000019663 4 6 -0.000035084 0.000065004 -0.000163530 5 6 0.000482980 -0.000147879 0.000080853 6 1 -0.000012896 -0.000048629 0.000358649 7 1 0.000017098 -0.000038448 -0.000030484 8 1 0.000028716 0.000067802 -0.000502676 9 6 -0.000019482 0.000087049 -0.000046609 10 1 -0.000017036 -0.000010236 -0.000021940 11 1 -0.000008372 -0.000013188 0.000010407 12 6 -0.000366913 0.000980329 0.000375123 13 6 -0.000109847 -0.000972869 -0.000204808 14 1 0.000089625 0.000150438 0.000281580 15 1 -0.000015811 -0.000035778 0.000010063 16 1 -0.000131462 -0.000164448 -0.000241115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980329 RMS 0.000257096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.721139 -1.108174 -0.290763 2 1 0 1.194856 -2.054778 -0.047640 3 1 0 0.673682 -1.032562 -1.371607 4 6 0 1.540052 0.022858 0.277537 5 6 0 1.921928 1.089741 -0.390481 6 1 0 1.794481 -0.073038 1.319926 7 1 0 2.489337 1.874704 0.072286 8 1 0 1.680164 1.225261 -1.428916 9 6 0 -0.722557 -1.108609 0.290662 10 1 0 -1.195898 -2.055355 0.047433 11 1 0 -0.674823 -1.033386 1.371536 12 6 0 -1.542281 0.022421 -0.276823 13 6 0 -1.918369 1.091516 0.389823 14 1 0 -1.802008 -0.075307 -1.317233 15 1 0 -2.486117 1.876662 -0.072172 16 1 0 -1.671018 1.228787 1.426109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086083 0.000000 3 H 1.084524 1.751981 0.000000 4 C 1.507587 2.131073 2.141071 0.000000 5 C 2.506525 3.245639 2.650451 1.315415 0.000000 6 H 2.194969 2.481347 3.069401 1.077267 2.072146 7 H 3.486530 4.138948 3.719358 2.091077 1.073440 8 H 2.767678 3.591950 2.472661 2.092220 1.074784 9 C 1.556379 2.164754 2.172189 2.529780 3.505710 10 H 2.164847 2.392644 2.560295 3.443449 4.450196 11 H 2.171991 2.559884 3.056681 2.686662 3.788864 12 C 2.530121 3.443719 2.687384 3.131787 3.626684 13 C 3.502690 4.447776 3.785904 3.621507 3.918771 14 H 2.913199 3.809379 2.654870 3.704362 4.010475 15 H 4.386744 5.385758 4.487365 4.446225 4.489034 16 H 3.759183 4.600758 4.294011 3.617244 4.028474 6 7 8 9 10 6 H 0.000000 7 H 2.415186 0.000000 8 H 3.042167 1.824868 0.000000 9 C 2.909858 4.389089 3.765231 0.000000 10 H 3.806730 5.387666 4.605842 1.086067 0.000000 11 H 2.649980 4.489648 4.299998 1.084540 1.751911 12 C 3.700365 4.450480 3.627436 1.507718 2.131262 13 C 4.000817 4.487994 4.034246 2.506062 3.246843 14 H 4.459748 4.914158 3.718800 2.195052 2.479975 15 H 4.905383 4.977551 4.429782 3.486206 4.140016 16 H 3.703472 4.422511 4.402454 2.766268 3.593338 11 12 13 14 15 11 H 0.000000 12 C 2.141098 0.000000 13 C 2.650542 1.314847 0.000000 14 H 3.068867 1.076784 2.071004 0.000000 15 H 3.719335 2.090674 1.073421 2.414201 0.000000 16 H 2.472409 2.090901 1.074204 3.040353 1.824548 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2340080 2.4605792 1.8961885 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3821076028 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) = -231.691085432 A.U. after 9 cycles Convg = 0.4181D-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 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 -0.000024284 0.000053035 0.000067300 2 1 -0.000004813 0.000010237 0.000019257 3 1 0.000016185 -0.000008147 0.000018594 4 6 -0.000077689 0.000206844 0.000124206 5 6 0.000518856 -0.000211968 -0.000496033 6 1 -0.000067512 0.000084603 -0.000200378 7 1 -0.000004379 -0.000006100 -0.000014386 8 1 0.000088875 -0.000116763 0.000346420 9 6 -0.000041522 0.000046862 -0.000080138 10 1 0.000006949 0.000017865 -0.000018420 11 1 -0.000015740 -0.000008075 -0.000018680 12 6 0.000381263 -0.000348732 -0.000284707 13 6 -0.000758261 0.000282357 0.000579751 14 1 0.000034900 -0.000021506 -0.000151485 15 1 -0.000009192 0.000005412 0.000020221 16 1 -0.000043634 0.000014077 0.000088477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758261 RMS 0.000214711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000023865 Magnitude of corrector gradient = 0.0009026987 Magnitude of analytic gradient = 0.0014875595 Magnitude of difference = 0.0011295059 Angle between gradients (degrees)= 49.2827 Pt 38 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 0.721267 -1.108332 -0.290628 2 1 0 1.195024 -2.054836 -0.047355 3 1 0 0.673980 -1.032874 -1.371450 4 6 0 1.540113 0.022845 0.277538 5 6 0 1.921431 1.089896 -0.390367 6 1 0 1.795711 -0.073258 1.319190 7 1 0 2.488561 1.875012 0.072318 8 1 0 1.677586 1.225600 -1.427411 9 6 0 -0.722354 -1.108713 0.290504 10 1 0 -1.195765 -2.055286 0.046991 11 1 0 -0.674991 -1.033557 1.371335 12 6 0 -1.541386 0.022424 -0.277301 13 6 0 -1.919095 1.091638 0.390226 14 1 0 -1.800214 -0.075362 -1.318334 15 1 0 -2.486407 1.876834 -0.072161 16 1 0 -1.671927 1.229135 1.426689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086047 0.000000 3 H 1.084484 1.751890 0.000000 4 C 1.507608 2.131056 2.141002 0.000000 5 C 2.506501 3.245715 2.650436 1.315333 0.000000 6 H 2.194840 2.480912 3.068988 1.076850 2.071550 7 H 3.486459 4.138993 3.719270 2.090979 1.073369 8 H 2.766597 3.591473 2.472056 2.091021 1.073935 9 C 1.556199 2.164633 2.172001 2.529693 3.505291 10 H 2.164653 2.392651 2.559931 3.443371 4.449760 11 H 2.171923 2.559814 3.056566 2.686831 3.788675 12 C 2.529503 3.443229 2.686757 3.131051 3.625381 13 C 3.503562 4.448541 3.786963 3.622311 3.919052 14 H 2.912228 3.808564 2.653542 3.703273 4.008690 15 H 4.387268 5.386240 4.488051 4.446620 4.488826 16 H 3.760360 4.601813 4.295294 3.618409 4.029058 6 7 8 9 10 6 H 0.000000 7 H 2.414640 0.000000 8 H 3.040527 1.824446 0.000000 9 C 2.910500 4.388644 3.762971 0.000000 10 H 3.807342 5.387220 4.603718 1.086010 0.000000 11 H 2.651275 4.489464 4.297835 1.084476 1.751862 12 C 3.700562 4.449134 3.623833 1.507543 2.131078 13 C 4.002467 4.488003 4.032104 2.506727 3.247175 14 H 4.459508 4.912378 3.714766 2.194984 2.479832 15 H 4.906654 4.977066 4.427148 3.486674 4.140231 16 H 3.705712 4.422798 4.400584 2.767334 3.594122 11 12 13 14 15 11 H 0.000000 12 C 2.140967 0.000000 13 C 2.650816 1.315855 0.000000 14 H 3.068971 1.077174 2.072486 0.000000 15 H 3.719581 2.091407 1.073395 2.415549 0.000000 16 H 2.473201 2.092074 1.074362 3.041927 1.824676 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2328932 2.4609397 1.8962816 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3800953338 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) = -231.691085795 A.U. after 9 cycles Convg = 0.3178D-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 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 0.000051537 0.000068288 0.000090321 2 1 0.000014627 -0.000008329 0.000023500 3 1 0.000008755 -0.000008594 -0.000014007 4 6 -0.000025861 0.000121094 -0.000025855 5 6 0.000424621 -0.000235643 -0.000010628 6 1 -0.000029284 0.000014406 0.000104813 7 1 0.000056888 0.000014101 -0.000020136 8 1 0.000060336 0.000014249 -0.000291623 9 6 -0.000002277 0.000085283 -0.000077862 10 1 -0.000020340 -0.000017459 -0.000023893 11 1 -0.000007186 -0.000008178 0.000019186 12 6 -0.000218270 0.000646984 0.000223084 13 6 -0.000229260 -0.000689719 -0.000126284 14 1 0.000066936 0.000100424 0.000141868 15 1 -0.000041425 -0.000003745 0.000013906 16 1 -0.000109797 -0.000093159 -0.000026390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689719 RMS 0.000177175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000012827 Magnitude of corrector gradient = 0.0008611207 Magnitude of analytic gradient = 0.0012275021 Magnitude of difference = 0.0010159556 Angle between gradients (degrees)= 54.8824 Pt 38 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: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14363 NET REACTION COORDINATE UP TO THIS POINT = 5.37925 # OF POINTS ALONG THE PATH = 38 # 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 0.721279 -1.106690 -0.289164 2 1 0 1.195201 -2.052554 -0.043018 3 1 0 0.676037 -1.033570 -1.370363 4 6 0 1.538994 0.025869 0.277907 5 6 0 1.932494 1.085593 -0.395315 6 1 0 1.783419 -0.062964 1.323463 7 1 0 2.499532 1.871564 0.066385 8 1 0 1.701629 1.214048 -1.437614 9 6 0 -0.723406 -1.107338 0.289317 10 1 0 -1.196790 -2.053340 0.042876 11 1 0 -0.677947 -1.034786 1.370531 12 6 0 -1.541646 0.025414 -0.276977 13 6 0 -1.927929 1.087377 0.394235 14 1 0 -1.791022 -0.064949 -1.320600 15 1 0 -2.494152 1.873998 -0.066999 16 1 0 -1.691688 1.217115 1.434330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086208 0.000000 3 H 1.084613 1.752057 0.000000 4 C 1.507619 2.130969 2.141004 0.000000 5 C 2.506873 3.242789 2.649576 1.315707 0.000000 6 H 2.195010 2.484298 3.070028 1.077415 2.072585 7 H 3.486918 4.136659 3.718761 2.091403 1.073522 8 H 2.768727 3.587764 2.471467 2.093139 1.075261 9 C 1.556199 2.164470 2.172192 2.530364 3.511620 10 H 2.164575 2.393532 2.558252 3.444250 4.453912 11 H 2.172001 2.557861 3.057086 2.689543 3.798503 12 C 2.530343 3.444273 2.689806 3.130214 3.634230 13 C 3.507030 4.450201 3.793792 3.627655 3.940337 14 H 2.908735 3.807928 2.650864 3.694926 4.005554 15 H 4.390085 5.387922 4.494753 4.449809 4.508278 16 H 3.767348 4.605151 4.305578 3.632311 4.061969 6 7 8 9 10 6 H 0.000000 7 H 2.415670 0.000000 8 H 3.043189 1.825100 0.000000 9 C 2.905916 4.394415 3.775171 0.000000 10 H 3.805673 5.391495 4.611779 1.086161 0.000000 11 H 2.646691 4.499337 4.313388 1.084599 1.751947 12 C 3.691243 4.456151 3.644003 1.507757 2.131303 13 C 3.995104 4.508308 4.067605 2.505724 3.243782 14 H 4.446088 4.907408 3.721308 2.195042 2.483119 15 H 4.897226 4.995465 4.463037 3.485809 4.137536 16 H 3.705032 4.457118 4.445523 2.766172 3.588447 11 12 13 14 15 11 H 0.000000 12 C 2.141094 0.000000 13 C 2.649374 1.314346 0.000000 14 H 3.069480 1.076802 2.070569 0.000000 15 H 3.718349 2.090125 1.073367 2.413591 0.000000 16 H 2.470385 2.090750 1.074449 3.040262 1.824673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2511289 2.4465384 1.8909830 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2873435314 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) = -231.691124615 A.U. after 10 cycles Convg = 0.3922D-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 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 -0.000015602 0.000004127 0.000043736 2 1 -0.000030729 0.000052338 0.000007238 3 1 0.000018991 -0.000009434 0.000066374 4 6 0.000027323 0.000485822 -0.000039299 5 6 0.000403429 -0.000407655 -0.000556719 6 1 -0.000092887 0.000125273 -0.000307541 7 1 -0.000049293 -0.000060394 -0.000019254 8 1 0.000108057 -0.000202793 0.000687771 9 6 -0.000053622 0.000008803 -0.000096393 10 1 0.000030266 0.000045854 -0.000015276 11 1 -0.000022081 0.000000927 -0.000043617 12 6 0.000677268 -0.000845466 -0.000611720 13 6 -0.000968198 0.000775782 0.001083092 14 1 0.000041660 -0.000043134 -0.000145472 15 1 -0.000033789 0.000047675 0.000028836 16 1 -0.000040792 0.000022274 -0.000081759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083092 RMS 0.000349252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.721687 -1.107041 -0.289044 2 1 0 1.195498 -2.052719 -0.042576 3 1 0 0.676675 -1.034229 -1.370156 4 6 0 1.539326 0.025759 0.277720 5 6 0 1.931397 1.085594 -0.395164 6 1 0 1.784961 -0.063081 1.322485 7 1 0 2.497818 1.871852 0.066328 8 1 0 1.697695 1.213857 -1.435415 9 6 0 -0.722868 -1.107342 0.289045 10 1 0 -1.196442 -2.053058 0.042342 11 1 0 -0.677903 -1.034713 1.370180 12 6 0 -1.540283 0.025461 -0.277632 13 6 0 -1.929192 1.087749 0.395005 14 1 0 -1.789180 -0.065151 -1.321664 15 1 0 -2.495870 1.874168 -0.066237 16 1 0 -1.692256 1.217939 1.434634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086071 0.000000 3 H 1.084496 1.751847 0.000000 4 C 1.507644 2.130934 2.140849 0.000000 5 C 2.506453 3.242665 2.649261 1.315196 0.000000 6 H 2.194864 2.483851 3.069485 1.076923 2.071525 7 H 3.486364 4.136442 3.718246 2.090801 1.073317 8 H 2.766464 3.586463 2.469945 2.090810 1.073866 9 C 1.555932 2.164217 2.171869 2.530132 3.510304 10 H 2.164252 2.393447 2.557682 3.444026 4.452631 11 H 2.171891 2.557704 3.056849 2.689642 3.797445 12 C 2.529664 3.443629 2.689137 3.129282 3.631839 13 C 3.508873 4.451708 3.795936 3.629352 3.940624 14 H 2.907970 3.807203 2.649888 3.693947 4.003162 15 H 4.392029 5.389545 4.497112 4.451710 4.508961 16 H 3.768782 4.606352 4.307080 3.633574 4.061593 6 7 8 9 10 6 H 0.000000 7 H 2.414552 0.000000 8 H 3.040427 1.824386 0.000000 9 C 2.906490 4.392951 3.771054 0.000000 10 H 3.806250 5.390088 4.607877 1.086054 0.000000 11 H 2.648026 4.498150 4.309396 1.084504 1.751874 12 C 3.691268 4.453507 3.638303 1.507493 2.130927 13 C 3.997444 4.507911 4.064560 2.506965 3.244374 14 H 4.445898 4.904778 3.715790 2.194897 2.482666 15 H 4.899693 4.995447 4.460565 3.487000 4.138044 16 H 3.707374 4.456072 4.441730 2.767494 3.589391 11 12 13 14 15 11 H 0.000000 12 C 2.140783 0.000000 13 C 2.649818 1.316111 0.000000 14 H 3.069366 1.077109 2.072616 0.000000 15 H 3.718855 2.091782 1.073463 2.415878 0.000000 16 H 2.471337 2.092117 1.074205 3.041857 1.824567 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2499132 2.4470780 1.8911337 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2903657040 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) = -231.691126342 A.U. after 9 cycles Convg = 0.3772D-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 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 0.000078727 0.000059509 0.000105859 2 1 0.000021859 -0.000024976 0.000023744 3 1 0.000009341 -0.000010636 -0.000024866 4 6 -0.000125737 -0.000020344 0.000118665 5 6 0.000462579 -0.000141809 -0.000043342 6 1 -0.000029123 0.000010114 0.000052844 7 1 0.000066296 0.000047652 -0.000013617 8 1 0.000054468 0.000035738 -0.000356080 9 6 0.000026276 0.000107431 -0.000076514 10 1 -0.000020939 -0.000018566 -0.000022311 11 1 -0.000001856 -0.000012782 0.000015086 12 6 -0.000383939 0.000946706 0.000435265 13 6 -0.000130849 -0.000932517 -0.000427527 14 1 0.000058810 0.000092240 0.000095659 15 1 0.000002855 -0.000057011 0.000014494 16 1 -0.000088768 -0.000080747 0.000102641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946706 RMS 0.000241662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034090 Magnitude of corrector gradient = 0.0009542380 Magnitude of analytic gradient = 0.0016742827 Magnitude of difference = 0.0016254097 Angle between gradients (degrees)= 70.4008 Pt 39 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 0.721327 -1.106911 -0.289025 2 1 0 1.195164 -2.052659 -0.042589 3 1 0 0.676262 -1.034053 -1.370181 4 6 0 1.538878 0.025823 0.277851 5 6 0 1.932111 1.085479 -0.395347 6 1 0 1.783921 -0.062838 1.322830 7 1 0 2.499063 1.871587 0.066149 8 1 0 1.700318 1.213707 -1.436823 9 6 0 -0.723363 -1.107333 0.289229 10 1 0 -1.196850 -2.053193 0.042642 11 1 0 -0.678074 -1.034811 1.370415 12 6 0 -1.541191 0.025567 -0.277143 13 6 0 -1.927972 1.087564 0.394427 14 1 0 -1.789994 -0.064656 -1.321075 15 1 0 -2.493896 1.874291 -0.066912 16 1 0 -1.692016 1.217191 1.434654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086136 0.000000 3 H 1.084545 1.751946 0.000000 4 C 1.507589 2.130941 2.140901 0.000000 5 C 2.506766 3.242751 2.649505 1.315560 0.000000 6 H 2.194828 2.484027 3.069605 1.076980 2.071889 7 H 3.486825 4.136627 3.718655 2.091319 1.073489 8 H 2.767875 3.587229 2.470943 2.092185 1.074637 9 C 1.556119 2.164368 2.172087 2.530200 3.511212 10 H 2.164453 2.393531 2.557981 3.444103 4.453481 11 H 2.171926 2.557658 3.056975 2.689520 3.798238 12 C 2.530145 3.444078 2.689726 3.129672 3.633347 13 C 3.507366 4.450389 3.794356 3.627663 3.940050 14 H 2.908291 3.807604 2.650389 3.694069 4.004229 15 H 4.390280 5.388013 4.495207 4.449603 4.507731 16 H 3.767856 4.605428 4.306268 3.632661 4.062086 6 7 8 9 10 6 H 0.000000 7 H 2.415094 0.000000 8 H 3.041750 1.824753 0.000000 9 C 2.906161 4.394060 3.773687 0.000000 10 H 3.805967 5.391125 4.610318 1.086115 0.000000 11 H 2.647341 4.499162 4.311980 1.084562 1.751917 12 C 3.691083 4.455254 3.641965 1.507674 2.131215 13 C 3.995436 4.507893 4.066187 2.505938 3.243863 14 H 4.445571 4.906062 3.718856 2.194984 2.483108 15 H 4.897303 4.994733 4.461441 3.485930 4.137568 16 H 3.705822 4.457149 4.444470 2.766532 3.588635 11 12 13 14 15 11 H 0.000000 12 C 2.140986 0.000000 13 C 2.649391 1.314703 0.000000 14 H 3.069476 1.076957 2.071134 0.000000 15 H 3.718332 2.090365 1.073333 2.414109 0.000000 16 H 2.470570 2.091164 1.074500 3.040851 1.824690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2507322 2.4470902 1.8912349 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2968422083 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) = -231.691126419 A.U. after 9 cycles Convg = 0.2919D-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 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 -0.000022897 0.000053295 0.000074380 2 1 -0.000003069 0.000014009 0.000019600 3 1 0.000011934 -0.000008297 0.000015813 4 6 0.000035257 0.000373852 -0.000156014 5 6 0.000419869 -0.000342749 -0.000294906 6 1 -0.000056557 0.000053355 0.000012098 7 1 -0.000027657 -0.000052020 -0.000016479 8 1 0.000070560 -0.000098713 0.000221554 9 6 -0.000043936 0.000017484 -0.000087854 10 1 0.000008085 0.000017496 -0.000017764 11 1 -0.000019629 -0.000004236 -0.000018109 12 6 0.000481498 -0.000482993 -0.000456861 13 6 -0.000788580 0.000409448 0.000836321 14 1 0.000044109 0.000003569 -0.000027690 15 1 -0.000051680 0.000060123 0.000016862 16 1 -0.000057306 -0.000013623 -0.000120951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836321 RMS 0.000242870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000021402 Magnitude of corrector gradient = 0.0008413295 Magnitude of analytic gradient = 0.0016826548 Magnitude of difference = 0.0013840821 Angle between gradients (degrees)= 55.0125 Pt 39 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 0.721636 -1.107074 -0.289046 2 1 0 1.195476 -2.052775 -0.042560 3 1 0 0.676597 -1.034287 -1.370186 4 6 0 1.539149 0.025787 0.277754 5 6 0 1.931476 1.085515 -0.395195 6 1 0 1.784093 -0.062878 1.322883 7 1 0 2.497546 1.871895 0.066510 8 1 0 1.698605 1.213659 -1.435959 9 6 0 -0.722943 -1.107357 0.289085 10 1 0 -1.196562 -2.053085 0.042403 11 1 0 -0.677914 -1.034781 1.370236 12 6 0 -1.540403 0.025518 -0.277511 13 6 0 -1.928860 1.087808 0.394836 14 1 0 -1.789570 -0.065088 -1.321295 15 1 0 -2.495373 1.874325 -0.066445 16 1 0 -1.691734 1.218019 1.434295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086108 0.000000 3 H 1.084523 1.751897 0.000000 4 C 1.507635 2.130993 2.140901 0.000000 5 C 2.506477 3.242670 2.649318 1.315220 0.000000 6 H 2.194875 2.484068 3.069659 1.077105 2.071792 7 H 3.486336 4.136462 3.718312 2.090757 1.073313 8 H 2.766890 3.586682 2.470240 2.091238 1.074169 9 C 1.555970 2.164286 2.171919 2.530060 3.510394 10 H 2.164319 2.393547 2.557749 3.444011 4.452743 11 H 2.171908 2.557713 3.056896 2.689552 3.797541 12 C 2.529767 3.443768 2.689278 3.129211 3.631995 13 C 3.508608 4.451522 3.795655 3.628868 3.940349 14 H 2.908165 3.807435 2.650230 3.693993 4.003464 15 H 4.391747 5.389346 4.496794 4.451172 4.508579 16 H 3.768331 4.605993 4.306621 3.632851 4.061064 6 7 8 9 10 6 H 0.000000 7 H 2.414713 0.000000 8 H 3.041063 1.824554 0.000000 9 C 2.906012 4.392839 3.771841 0.000000 10 H 3.805898 5.390036 4.608596 1.086080 0.000000 11 H 2.647322 4.498001 4.310227 1.084520 1.751879 12 C 3.690712 4.453369 3.639348 1.507540 2.131000 13 C 3.996419 4.507290 4.065237 2.506824 3.244330 14 H 4.445531 4.904821 3.716948 2.194844 2.482632 15 H 4.898655 4.994689 4.461110 3.486881 4.138032 16 H 3.706006 4.455160 4.442158 2.767207 3.589245 11 12 13 14 15 11 H 0.000000 12 C 2.140839 0.000000 13 C 2.649840 1.315830 0.000000 14 H 3.069270 1.076930 2.072118 0.000000 15 H 3.718885 2.091555 1.073465 2.415394 0.000000 16 H 2.471243 2.091707 1.074085 3.041251 1.824498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2498400 2.4472928 1.8912455 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2938378125 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) = -231.691126788 A.U. after 9 cycles Convg = 0.2274D-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 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 0.000071499 0.000038689 0.000088120 2 1 0.000008342 -0.000003135 0.000021660 3 1 0.000013884 -0.000009181 -0.000004880 4 6 -0.000138601 -0.000013344 0.000192320 5 6 0.000455884 -0.000131250 -0.000203345 6 1 -0.000040749 0.000043963 -0.000079928 7 1 0.000073048 0.000053004 -0.000016525 8 1 0.000074377 -0.000012944 -0.000129012 9 6 0.000009965 0.000093476 -0.000077660 10 1 -0.000011235 -0.000001717 -0.000021684 11 1 -0.000003155 -0.000009535 0.000006026 12 6 -0.000236261 0.000663449 0.000334703 13 6 -0.000243319 -0.000663020 -0.000287579 14 1 0.000044577 0.000054501 -0.000038506 15 1 -0.000004185 -0.000058009 0.000022231 16 1 -0.000074069 -0.000044947 0.000194060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663449 RMS 0.000184806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000013354 Magnitude of corrector gradient = 0.0008742591 Magnitude of analytic gradient = 0.0012803703 Magnitude of difference = 0.0011285689 Angle between gradients (degrees)= 59.6852 Pt 39 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 0.721342 -1.106959 -0.288999 2 1 0 1.195205 -2.052666 -0.042495 3 1 0 0.676320 -1.034173 -1.370153 4 6 0 1.538856 0.025836 0.277830 5 6 0 1.931978 1.085527 -0.395287 6 1 0 1.784175 -0.062868 1.322594 7 1 0 2.498847 1.871705 0.066206 8 1 0 1.699650 1.213839 -1.436364 9 6 0 -0.723331 -1.107379 0.289199 10 1 0 -1.196837 -2.053202 0.042553 11 1 0 -0.678104 -1.034881 1.370378 12 6 0 -1.541008 0.025558 -0.277236 13 6 0 -1.928043 1.087628 0.394485 14 1 0 -1.789625 -0.064715 -1.321319 15 1 0 -2.493789 1.874419 -0.066961 16 1 0 -1.692052 1.217366 1.434737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086127 0.000000 3 H 1.084536 1.751926 0.000000 4 C 1.507597 2.130933 2.140896 0.000000 5 C 2.506777 3.242769 2.649560 1.315513 0.000000 6 H 2.194760 2.483878 3.069473 1.076839 2.071659 7 H 3.486851 4.136663 3.718717 2.091315 1.073495 8 H 2.767605 3.587114 2.470859 2.091809 1.074375 9 C 1.556082 2.164340 2.172057 2.530177 3.511128 10 H 2.164420 2.393553 2.557905 3.444092 4.453404 11 H 2.171906 2.557613 3.056955 2.689553 3.798188 12 C 2.530012 3.443977 2.689618 3.129482 3.633057 13 C 3.507506 4.450513 3.794560 3.627726 3.939988 14 H 2.908077 3.807433 2.650117 3.693813 4.003863 15 H 4.390328 5.388067 4.495309 4.449535 4.507501 16 H 3.768053 4.605603 4.306510 3.632760 4.062015 6 7 8 9 10 6 H 0.000000 7 H 2.414920 0.000000 8 H 3.041213 1.824615 0.000000 9 C 2.906285 4.393984 3.773123 0.000000 10 H 3.806096 5.391060 4.609815 1.086105 0.000000 11 H 2.647624 4.499125 4.311410 1.084551 1.751908 12 C 3.691087 4.454956 3.641079 1.507644 2.131188 13 C 3.995696 4.507759 4.065476 2.506086 3.243968 14 H 4.445484 4.905704 3.717926 2.194971 2.483068 15 H 4.897440 4.994412 4.460556 3.486042 4.137666 16 H 3.706175 4.456980 4.443746 2.766789 3.588876 11 12 13 14 15 11 H 0.000000 12 C 2.140973 0.000000 13 C 2.649482 1.314913 0.000000 14 H 3.069516 1.077065 2.071481 0.000000 15 H 3.718424 2.090524 1.073332 2.414435 0.000000 16 H 2.470799 2.091428 1.074546 3.041233 1.824718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2503580 2.4472801 1.8912897 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2976685585 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) = -231.691126668 A.U. after 8 cycles Convg = 0.9684D-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 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 -0.000007803 0.000062578 0.000077767 2 1 0.000001730 0.000009706 0.000020222 3 1 0.000009520 -0.000007774 0.000008574 4 6 0.000042015 0.000329358 -0.000188569 5 6 0.000408377 -0.000312372 -0.000162647 6 1 -0.000042860 0.000029794 0.000116799 7 1 -0.000020301 -0.000063376 -0.000021497 8 1 0.000061176 -0.000062263 0.000024039 9 6 -0.000038829 0.000026729 -0.000085037 10 1 0.000003264 0.000011327 -0.000019080 11 1 -0.000018881 -0.000003520 -0.000011476 12 6 0.000357648 -0.000283197 -0.000367339 13 6 -0.000670362 0.000217466 0.000692415 14 1 0.000050197 0.000033321 0.000053167 15 1 -0.000060495 0.000053432 0.000016395 16 1 -0.000074396 -0.000041210 -0.000153735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692415 RMS 0.000196349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010526 Magnitude of corrector gradient = 0.0008192059 Magnitude of analytic gradient = 0.0013603466 Magnitude of difference = 0.0010147061 Angle between gradients (degrees)= 47.9775 Pt 39 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14209 NET REACTION COORDINATE UP TO THIS POINT = 5.52134 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723022 -1.106194 -0.287485 2 1 0 1.196738 -2.050937 -0.037179 3 1 0 0.680800 -1.036411 -1.368918 4 6 0 1.538207 0.028794 0.278180 5 6 0 1.940082 1.081365 -0.399698 6 1 0 1.772108 -0.052034 1.326974 7 1 0 2.503293 1.869832 0.061358 8 1 0 1.717906 1.201362 -1.444001 9 6 0 -0.722640 -1.105951 0.287066 10 1 0 -1.196642 -2.050631 0.036966 11 1 0 -0.680231 -1.036108 1.368522 12 6 0 -1.538436 0.028745 -0.278205 13 6 0 -1.939770 1.083924 0.399942 14 1 0 -1.777696 -0.054718 -1.324947 15 1 0 -2.506331 1.871416 -0.060069 16 1 0 -1.712584 1.207187 1.442356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086094 0.000000 3 H 1.084504 1.751853 0.000000 4 C 1.507549 2.131041 2.140734 0.000000 5 C 2.505842 3.239645 2.647670 1.314887 0.000000 6 H 2.195066 2.487484 3.070471 1.077595 2.072247 7 H 3.485367 4.133912 3.716641 2.089934 1.073061 8 H 2.766249 3.581650 2.467560 2.091199 1.074397 9 C 1.555650 2.163827 2.171811 2.529655 3.513700 10 H 2.163871 2.394528 2.555375 3.444066 4.454112 11 H 2.171725 2.555168 3.057120 2.691529 3.804778 12 C 2.530289 3.444466 2.692437 3.126547 3.636325 13 C 3.515627 4.456020 3.806845 3.636544 3.961399 14 H 2.904396 3.806638 2.647613 3.684047 3.996079 15 H 4.398477 5.394266 4.508475 4.457349 4.528810 16 H 3.778394 4.611784 4.320333 3.648501 4.092794 6 7 8 9 10 6 H 0.000000 7 H 2.414536 0.000000 8 H 3.041750 1.824771 0.000000 9 C 2.901020 4.394641 3.778432 0.000000 10 H 3.804206 5.390746 4.611216 1.086116 0.000000 11 H 2.642743 4.504219 4.320603 1.084538 1.751850 12 C 3.680058 4.454265 3.652105 1.507511 2.130719 13 C 3.990968 4.524720 4.097866 2.507927 3.241825 14 H 4.431004 4.894139 3.716334 2.194725 2.485176 15 H 4.891686 5.011096 4.495377 3.488090 4.136079 16 H 3.707024 4.485518 4.483230 2.768626 3.585344 11 12 13 14 15 11 H 0.000000 12 C 2.140593 0.000000 13 C 2.649362 1.316950 0.000000 14 H 3.069581 1.076977 2.073166 0.000000 15 H 3.718765 2.092807 1.073660 2.416778 0.000000 16 H 2.470542 2.092697 1.073980 3.042138 1.824422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2655478 2.4343546 1.8864684 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2019791203 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) = -231.691162064 A.U. after 10 cycles Convg = 0.3988D-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 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 0.000052945 0.000018110 0.000148271 2 1 0.000023969 -0.000035456 0.000030093 3 1 0.000017960 -0.000003879 -0.000032701 4 6 -0.000299131 -0.000374424 0.000631556 5 6 0.000497546 0.000126182 -0.000471155 6 1 -0.000065981 0.000088955 -0.000443917 7 1 0.000205360 0.000222103 -0.000022228 8 1 0.000120046 -0.000014999 0.000034931 9 6 0.000009898 0.000121791 -0.000038484 10 1 -0.000028099 -0.000009517 -0.000020495 11 1 0.000001913 -0.000020360 0.000008881 12 6 -0.000859721 0.001754094 0.001070364 13 6 0.000274285 -0.001658050 -0.001213502 14 1 0.000050318 0.000118978 0.000001201 15 1 0.000088461 -0.000210370 0.000028847 16 1 -0.000089769 -0.000123161 0.000288338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754094 RMS 0.000476821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.722075 -1.105826 -0.287279 2 1 0 1.196042 -2.050545 -0.037005 3 1 0 0.679887 -1.035990 -1.368769 4 6 0 1.537605 0.028960 0.278245 5 6 0 1.941436 1.081642 -0.399893 6 1 0 1.773327 -0.052058 1.325444 7 1 0 2.507873 1.869367 0.059914 8 1 0 1.719674 1.202028 -1.444110 9 6 0 -0.723734 -1.106098 0.287441 10 1 0 -1.197402 -2.050966 0.037295 11 1 0 -0.680960 -1.036497 1.368934 12 6 0 -1.540064 0.028773 -0.277450 13 6 0 -1.937591 1.083222 0.398960 14 1 0 -1.777849 -0.053588 -1.324902 15 1 0 -2.502591 1.871207 -0.061189 16 1 0 -1.713422 1.204820 1.443253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086175 0.000000 3 H 1.084563 1.751952 0.000000 4 C 1.507531 2.130819 2.140667 0.000000 5 C 2.506899 3.240046 2.648507 1.315709 0.000000 6 H 2.194638 2.486660 3.069612 1.076454 2.071310 7 H 3.487319 4.134731 3.718033 2.091933 1.073678 8 H 2.767607 3.582369 2.468918 2.091827 1.074272 9 C 1.555849 2.163975 2.172118 2.530236 3.515930 10 H 2.164030 2.394597 2.555661 3.444475 4.456082 11 H 2.171717 2.555014 3.057273 2.691995 3.806865 12 C 2.530748 3.444947 2.693117 3.127434 3.639281 13 C 3.512360 4.453113 3.803566 3.633597 3.960432 14 H 2.904047 3.806646 2.647169 3.683631 3.997183 15 H 4.394578 5.390790 4.504412 4.453344 4.526313 16 H 3.776966 4.610157 4.319331 3.648159 4.095161 6 7 8 9 10 6 H 0.000000 7 H 2.415160 0.000000 8 H 3.040730 1.824469 0.000000 9 C 2.902371 4.398686 3.780999 0.000000 10 H 3.805284 5.394309 4.613659 1.086144 0.000000 11 H 2.644718 4.508462 4.322875 1.084574 1.751890 12 C 3.681624 4.459528 3.655613 1.507790 2.131149 13 C 3.989755 4.527154 4.097146 2.505795 3.240650 14 H 4.431161 4.897232 3.717990 2.195128 2.486367 15 H 4.889291 5.011928 4.493083 3.485717 4.134810 16 H 3.708239 4.491612 4.485868 2.766899 3.583732 11 12 13 14 15 11 H 0.000000 12 C 2.140897 0.000000 13 C 2.648241 1.314313 0.000000 14 H 3.070184 1.077257 2.071123 0.000000 15 H 3.717302 2.089926 1.073258 2.413930 0.000000 16 H 2.468806 2.091401 1.074983 3.041451 1.824885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2674462 2.4342530 1.8865005 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2187377265 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) = -231.691163698 A.U. after 9 cycles Convg = 0.6149D-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 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 -0.000069449 0.000115709 0.000084813 2 1 -0.000005961 0.000013579 0.000018780 3 1 -0.000005711 -0.000013417 0.000014489 4 6 0.000196465 0.000638690 -0.000554158 5 6 0.000442851 -0.000454063 -0.000000349 6 1 -0.000024507 -0.000024067 0.000397339 7 1 -0.000137731 -0.000185342 -0.000014674 8 1 0.000011362 -0.000041514 -0.000066046 9 6 -0.000123458 -0.000005003 -0.000102808 10 1 0.000002440 -0.000000790 -0.000014142 11 1 -0.000029753 -0.000004086 -0.000006731 12 6 0.000806888 -0.000899647 -0.000915101 13 6 -0.001013130 0.000758902 0.001446339 14 1 0.000058119 0.000015966 0.000185087 15 1 -0.000047532 0.000127537 -0.000004886 16 1 -0.000060892 -0.000042453 -0.000467953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446339 RMS 0.000400550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000081220 Magnitude of corrector gradient = 0.0010324760 Magnitude of analytic gradient = 0.0027750927 Magnitude of difference = 0.0026527163 Angle between gradients (degrees)= 72.4259 Pt 40 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 0.722842 -1.106094 -0.287419 2 1 0 1.196735 -2.050808 -0.037123 3 1 0 0.680532 -1.036336 -1.368893 4 6 0 1.538122 0.028954 0.278139 5 6 0 1.940177 1.081652 -0.399606 6 1 0 1.771887 -0.051838 1.326888 7 1 0 2.503880 1.869994 0.061326 8 1 0 1.718564 1.201678 -1.444126 9 6 0 -0.722871 -1.106114 0.287125 10 1 0 -1.196775 -2.050827 0.036908 11 1 0 -0.680543 -1.036384 1.368592 12 6 0 -1.538583 0.028677 -0.278132 13 6 0 -1.939207 1.083547 0.399690 14 1 0 -1.777866 -0.054427 -1.324630 15 1 0 -2.505264 1.871187 -0.060331 16 1 0 -1.712166 1.206210 1.441958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086143 0.000000 3 H 1.084548 1.751923 0.000000 4 C 1.507604 2.131043 2.140799 0.000000 5 C 2.506138 3.239816 2.648037 1.314976 0.000000 6 H 2.194980 2.487409 3.070428 1.077519 2.072173 7 H 3.485803 4.134128 3.717106 2.090246 1.073174 8 H 2.766811 3.581987 2.468172 2.091420 1.074495 9 C 1.555695 2.163902 2.171821 2.529931 3.514221 10 H 2.163940 2.394654 2.555338 3.444320 4.454597 11 H 2.171801 2.555242 3.057180 2.691934 3.805361 12 C 2.530184 3.444460 2.692300 3.126588 3.636658 13 C 3.514705 4.455235 3.805893 3.635761 3.960871 14 H 2.904367 3.806765 2.647607 3.683965 3.996272 15 H 4.397322 5.393272 4.507252 4.456159 4.527738 16 H 3.777136 4.610591 4.319132 3.647571 4.092246 6 7 8 9 10 6 H 0.000000 7 H 2.414726 0.000000 8 H 3.041819 1.824761 0.000000 9 C 2.901108 4.395467 3.779383 0.000000 10 H 3.804334 5.391501 4.612098 1.086129 0.000000 11 H 2.643007 4.505167 4.321576 1.084539 1.751848 12 C 3.679916 4.455018 3.653010 1.507531 2.130826 13 C 3.990115 4.524822 4.097914 2.507341 3.241468 14 H 4.430723 4.894652 3.717136 2.194724 2.485370 15 H 4.890442 5.010621 4.494869 3.487402 4.135673 16 H 3.706016 4.485733 4.483236 2.767523 3.584422 11 12 13 14 15 11 H 0.000000 12 C 2.140627 0.000000 13 C 2.648983 1.316318 0.000000 14 H 3.069495 1.076718 2.072268 0.000000 15 H 3.718251 2.092069 1.073507 2.415688 0.000000 16 H 2.469585 2.091751 1.073739 3.040975 1.824300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2658947 2.4346583 1.8866318 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2127433859 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) = -231.691164186 A.U. after 9 cycles Convg = 0.5288D-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 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 0.000080968 0.000007185 0.000106942 2 1 0.000009051 -0.000007688 0.000020372 3 1 0.000022285 -0.000008036 -0.000003629 4 6 -0.000322876 -0.000263674 0.000573879 5 6 0.000553962 0.000063331 -0.000525285 6 1 -0.000050068 0.000082218 -0.000386271 7 1 0.000133196 0.000152061 -0.000015549 8 1 0.000094533 -0.000031191 0.000108158 9 6 0.000019158 0.000113946 -0.000075102 10 1 -0.000015033 -0.000001076 -0.000022873 11 1 0.000003879 -0.000014045 0.000009019 12 6 -0.000556525 0.001143520 0.000799317 13 6 0.000031845 -0.001151213 -0.000881293 14 1 0.000038145 0.000047531 -0.000193541 15 1 0.000020103 -0.000104489 0.000020224 16 1 -0.000062623 -0.000028381 0.000465629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151213 RMS 0.000353082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055313 Magnitude of corrector gradient = 0.0008948252 Magnitude of analytic gradient = 0.0024462221 Magnitude of difference = 0.0024129076 Angle between gradients (degrees)= 77.2982 Pt 40 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 0.722286 -1.105918 -0.287289 2 1 0 1.196271 -2.050594 -0.036930 3 1 0 0.680140 -1.036177 -1.368773 4 6 0 1.537611 0.028997 0.278271 5 6 0 1.940961 1.081820 -0.399745 6 1 0 1.773188 -0.052069 1.325587 7 1 0 2.506475 1.869786 0.060466 8 1 0 1.718789 1.202283 -1.443720 9 6 0 -0.723534 -1.106184 0.287338 10 1 0 -1.197243 -2.050993 0.037060 11 1 0 -0.680885 -1.036659 1.368834 12 6 0 -1.539574 0.028751 -0.277644 13 6 0 -1.937855 1.083224 0.399046 14 1 0 -1.777022 -0.053648 -1.325262 15 1 0 -2.502722 1.871251 -0.061306 16 1 0 -1.713707 1.205016 1.443311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086165 0.000000 3 H 1.084550 1.751923 0.000000 4 C 1.507530 2.130860 2.140702 0.000000 5 C 2.506793 3.240094 2.648508 1.315611 0.000000 6 H 2.194621 2.486642 3.069657 1.076540 2.071381 7 H 3.486988 4.134671 3.717909 2.091564 1.073542 8 H 2.767335 3.582358 2.468828 2.091573 1.074130 9 C 1.555824 2.163957 2.172074 2.530118 3.515533 10 H 2.164014 2.394657 2.555540 3.444411 4.455742 11 H 2.171734 2.554986 3.057267 2.691966 3.806560 12 C 2.530528 3.444773 2.692909 3.126997 3.638404 13 C 3.512798 4.453497 3.804070 3.633848 3.960213 14 H 2.903653 3.806318 2.646677 3.683061 3.996156 15 H 4.394915 5.391104 4.504799 4.453482 4.525932 16 H 3.777493 4.610649 4.319868 3.648481 4.094952 6 7 8 9 10 6 H 0.000000 7 H 2.414905 0.000000 8 H 3.040628 1.824442 0.000000 9 C 2.902196 4.397821 3.780280 0.000000 10 H 3.805189 5.393569 4.612998 1.086142 0.000000 11 H 2.644573 4.507606 4.322240 1.084568 1.751891 12 C 3.681205 4.458054 3.654290 1.507714 2.131094 13 C 3.989889 4.526079 4.096463 2.506105 3.240811 14 H 4.430688 4.895732 3.716461 2.195028 2.486252 15 H 4.889380 5.010678 4.492186 3.485998 4.134966 16 H 3.708445 4.490448 4.485196 2.767374 3.584114 11 12 13 14 15 11 H 0.000000 12 C 2.140872 0.000000 13 C 2.648465 1.314706 0.000000 14 H 3.070176 1.077346 2.071614 0.000000 15 H 3.717570 2.090278 1.073305 2.414428 0.000000 16 H 2.469286 2.091795 1.074971 3.041914 1.824906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2666279 2.4347069 1.8866906 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2202183768 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) = -231.691164781 A.U. after 9 cycles Convg = 0.3850D-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 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 -0.000045406 0.000091966 0.000101621 2 1 -0.000000371 0.000007564 0.000019945 3 1 -0.000003190 -0.000008080 0.000004142 4 6 0.000145013 0.000503293 -0.000441630 5 6 0.000385025 -0.000418286 0.000060104 6 1 -0.000021868 -0.000011703 0.000333231 7 1 -0.000048394 -0.000107094 -0.000019427 8 1 0.000027748 -0.000019778 -0.000170504 9 6 -0.000092473 0.000004321 -0.000092986 10 1 -0.000002230 -0.000000828 -0.000015625 11 1 -0.000026703 -0.000003459 -0.000004767 12 6 0.000550428 -0.000513497 -0.000687234 13 6 -0.000806877 0.000412756 0.001112099 14 1 0.000060494 0.000056112 0.000253590 15 1 -0.000039862 0.000087472 0.000005803 16 1 -0.000081335 -0.000080759 -0.000458362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112099 RMS 0.000302511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040680 Magnitude of corrector gradient = 0.0009082722 Magnitude of analytic gradient = 0.0020958586 Magnitude of difference = 0.0019191016 Angle between gradients (degrees)= 66.2289 Pt 40 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 0.722728 -1.106076 -0.287403 2 1 0 1.196643 -2.050810 -0.037145 3 1 0 0.680390 -1.036306 -1.368889 4 6 0 1.538099 0.028936 0.278114 5 6 0 1.940291 1.081730 -0.399604 6 1 0 1.772357 -0.052020 1.326539 7 1 0 2.504445 1.869998 0.061157 8 1 0 1.718538 1.202011 -1.444064 9 6 0 -0.722980 -1.106112 0.287180 10 1 0 -1.196892 -2.050854 0.036998 11 1 0 -0.680574 -1.036408 1.368665 12 6 0 -1.538809 0.028711 -0.277987 13 6 0 -1.938954 1.083480 0.399533 14 1 0 -1.778190 -0.054339 -1.324360 15 1 0 -2.504835 1.871210 -0.060488 16 1 0 -1.711970 1.206059 1.441810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086161 0.000000 3 H 1.084561 1.751935 0.000000 4 C 1.507611 2.131038 2.140800 0.000000 5 C 2.506301 3.239938 2.648196 1.315080 0.000000 6 H 2.194895 2.487216 3.070268 1.077324 2.071995 7 H 3.486119 4.134338 3.717366 2.090551 1.073283 8 H 2.767086 3.582267 2.468495 2.091545 1.074494 9 C 1.555705 2.163930 2.171839 2.529999 3.514447 10 H 2.163974 2.394683 2.555389 3.444393 4.454842 11 H 2.171790 2.555241 3.057192 2.691983 3.805551 12 C 2.530293 3.444577 2.692429 3.126758 3.637002 13 C 3.514341 4.454934 3.805493 3.635479 3.960703 14 H 2.904483 3.806895 2.647802 3.684105 3.996614 15 H 4.396918 5.392933 4.506797 4.455776 4.527408 16 H 3.776759 4.610264 4.318752 3.647295 4.092099 6 7 8 9 10 6 H 0.000000 7 H 2.414808 0.000000 8 H 3.041666 1.824704 0.000000 9 C 2.901393 4.395974 3.779636 0.000000 10 H 3.804562 5.391990 4.612419 1.086150 0.000000 11 H 2.643419 4.505676 4.321771 1.084558 1.751862 12 C 3.680332 4.455700 3.653311 1.507585 2.130895 13 C 3.990305 4.525141 4.097579 2.507096 3.241318 14 H 4.430988 4.895272 3.717506 2.194711 2.485413 15 H 4.890503 5.010756 4.494329 3.487166 4.135554 16 H 3.706290 4.486109 4.482931 2.767202 3.584172 11 12 13 14 15 11 H 0.000000 12 C 2.140679 0.000000 13 C 2.648899 1.315936 0.000000 14 H 3.069463 1.076614 2.071784 0.000000 15 H 3.718151 2.091725 1.073479 2.415186 0.000000 16 H 2.469370 2.091372 1.073726 3.040508 1.824269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2660907 2.4346675 1.8866060 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2155397690 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) = -231.691164992 A.U. after 8 cycles Convg = 0.8252D-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 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 0.000068032 0.000025665 0.000083889 2 1 0.000002444 0.000004970 0.000020460 3 1 0.000020313 -0.000008482 0.000005242 4 6 -0.000250431 -0.000139746 0.000389607 5 6 0.000545272 0.000020152 -0.000474011 6 1 -0.000043893 0.000066690 -0.000241987 7 1 0.000081171 0.000077052 -0.000016897 8 1 0.000080441 -0.000044940 0.000104711 9 6 -0.000010067 0.000099253 -0.000064165 10 1 -0.000005593 0.000011343 -0.000021265 11 1 -0.000000032 -0.000012287 -0.000001498 12 6 -0.000340027 0.000757869 0.000586982 13 6 -0.000129647 -0.000789668 -0.000593404 14 1 0.000030785 0.000016756 -0.000274789 15 1 0.000003767 -0.000083921 0.000019869 16 1 -0.000052535 -0.000000707 0.000477256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789668 RMS 0.000259147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028570 Magnitude of corrector gradient = 0.0008266607 Magnitude of analytic gradient = 0.0017954212 Magnitude of difference = 0.0016833363 Angle between gradients (degrees)= 68.8034 Pt 40 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 0.722351 -1.105965 -0.287318 2 1 0 1.196307 -2.050663 -0.036999 3 1 0 0.680128 -1.036227 -1.368801 4 6 0 1.537713 0.028950 0.278227 5 6 0 1.940720 1.081864 -0.399680 6 1 0 1.773173 -0.052234 1.325733 7 1 0 2.505809 1.869923 0.060739 8 1 0 1.718254 1.202467 -1.443577 9 6 0 -0.723457 -1.106181 0.287345 10 1 0 -1.197200 -2.050968 0.037062 11 1 0 -0.680839 -1.036640 1.368836 12 6 0 -1.539345 0.028755 -0.277728 13 6 0 -1.937998 1.083287 0.399109 14 1 0 -1.776769 -0.053752 -1.325380 15 1 0 -2.502736 1.871343 -0.061382 16 1 0 -1.713605 1.205271 1.443238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086163 0.000000 3 H 1.084551 1.751919 0.000000 4 C 1.507544 2.130896 2.140737 0.000000 5 C 2.506720 3.240126 2.648509 1.315523 0.000000 6 H 2.194655 2.486671 3.069773 1.076708 2.071545 7 H 3.486800 4.134651 3.717849 2.091337 1.073475 8 H 2.767239 3.582422 2.468815 2.091493 1.074130 9 C 1.555827 2.163964 2.172041 2.530118 3.515307 10 H 2.164007 2.394653 2.555486 3.444411 4.455550 11 H 2.171772 2.555053 3.057268 2.692004 3.806347 12 C 2.530405 3.444667 2.692710 3.126880 3.637962 13 C 3.513041 4.453729 3.804265 3.634117 3.960116 14 H 2.903501 3.806148 2.646410 3.682959 3.995781 15 H 4.395064 5.391257 4.504879 4.453647 4.525707 16 H 3.777633 4.610835 4.319935 3.648569 4.094590 6 7 8 9 10 6 H 0.000000 7 H 2.414881 0.000000 8 H 3.040783 1.824474 0.000000 9 C 2.902105 4.397352 3.779933 0.000000 10 H 3.805092 5.393164 4.612700 1.086138 0.000000 11 H 2.644444 4.507099 4.321910 1.084563 1.751889 12 C 3.681090 4.457323 3.653595 1.507667 2.131057 13 C 3.990091 4.525562 4.096080 2.506266 3.240897 14 H 4.430630 4.895132 3.715809 2.194984 2.486166 15 H 4.889543 5.010034 4.491615 3.486128 4.135050 16 H 3.708469 4.489601 4.484569 2.767543 3.584285 11 12 13 14 15 11 H 0.000000 12 C 2.140858 0.000000 13 C 2.648567 1.314941 0.000000 14 H 3.070168 1.077382 2.071886 0.000000 15 H 3.717687 2.090468 1.073319 2.414686 0.000000 16 H 2.469474 2.091956 1.074913 3.042100 1.824900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2662330 2.4348866 1.8867628 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2197822413 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) = -231.691165166 A.U. after 8 cycles Convg = 0.4950D-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 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 -0.000029441 0.000073703 0.000103060 2 1 0.000001438 0.000007280 0.000019867 3 1 0.000001259 -0.000006329 0.000004192 4 6 0.000083209 0.000380988 -0.000277008 5 6 0.000372683 -0.000353000 0.000027244 6 1 -0.000025060 0.000008594 0.000209358 7 1 -0.000004131 -0.000065747 -0.000023778 8 1 0.000045876 -0.000019679 -0.000170881 9 6 -0.000062768 0.000011760 -0.000093039 10 1 -0.000004944 -0.000001786 -0.000016669 11 1 -0.000023470 -0.000002334 -0.000003433 12 6 0.000386780 -0.000285756 -0.000535300 13 6 -0.000661697 0.000202380 0.000875060 14 1 0.000063995 0.000076481 0.000281654 15 1 -0.000047405 0.000069679 0.000013115 16 1 -0.000096325 -0.000096233 -0.000413443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875060 RMS 0.000235123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022353 Magnitude of corrector gradient = 0.0008428619 Magnitude of analytic gradient = 0.0016289795 Magnitude of difference = 0.0013971125 Angle between gradients (degrees)= 59.0543 Pt 40 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 0.722660 -1.106056 -0.287396 2 1 0 1.196577 -2.050801 -0.037176 3 1 0 0.680316 -1.036256 -1.368881 4 6 0 1.538093 0.028907 0.278114 5 6 0 1.940334 1.081777 -0.399601 6 1 0 1.772851 -0.052204 1.326247 7 1 0 2.504803 1.869972 0.061029 8 1 0 1.718314 1.202250 -1.443956 9 6 0 -0.723037 -1.106110 0.287213 10 1 0 -1.196941 -2.050872 0.037062 11 1 0 -0.680573 -1.036410 1.368702 12 6 0 -1.538954 0.028715 -0.277903 13 6 0 -1.938786 1.083459 0.399432 14 1 0 -1.778398 -0.054333 -1.324230 15 1 0 -2.504635 1.871223 -0.060565 16 1 0 -1.711882 1.206032 1.441786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086164 0.000000 3 H 1.084561 1.751931 0.000000 4 C 1.507605 2.131016 2.140781 0.000000 5 C 2.506378 3.239996 2.648247 1.315154 0.000000 6 H 2.194847 2.487048 3.070132 1.077160 2.071839 7 H 3.486284 4.134436 3.717467 2.090735 1.073339 8 H 2.767171 3.582399 2.468600 2.091587 1.074469 9 C 1.555705 2.163930 2.171849 2.530031 3.514557 10 H 2.163982 2.394669 2.555428 3.444415 4.454959 11 H 2.171768 2.555226 3.057184 2.691981 3.805623 12 C 2.530354 3.444629 2.692500 3.126879 3.637196 13 C 3.514115 4.454742 3.805236 3.635311 3.960559 14 H 2.904555 3.806951 2.647913 3.684229 3.996830 15 H 4.396712 5.392754 4.506555 4.455613 4.527242 16 H 3.776615 4.610144 4.318601 3.647204 4.092044 6 7 8 9 10 6 H 0.000000 7 H 2.414806 0.000000 8 H 3.041489 1.824664 0.000000 9 C 2.901684 4.396269 3.779639 0.000000 10 H 3.804778 5.392263 4.612475 1.086156 0.000000 11 H 2.643815 4.505961 4.321724 1.084564 1.751866 12 C 3.680747 4.456127 3.653308 1.507615 2.130929 13 C 3.990610 4.525329 4.097142 2.506961 3.241247 14 H 4.431299 4.895682 3.717570 2.194714 2.485433 15 H 4.890778 5.010914 4.493840 3.487055 4.135508 16 H 3.706733 4.486395 4.482607 2.767102 3.584109 11 12 13 14 15 11 H 0.000000 12 C 2.140704 0.000000 13 C 2.648854 1.315726 0.000000 14 H 3.069459 1.076583 2.071547 0.000000 15 H 3.718109 2.091558 1.073478 2.414961 0.000000 16 H 2.469309 2.091246 1.073784 3.040361 1.824280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2661919 2.4346868 1.8865976 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2171245084 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) = -231.691165189 A.U. after 8 cycles Convg = 0.3785D-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 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 0.000056032 0.000038107 0.000076545 2 1 0.000001282 0.000007471 0.000020905 3 1 0.000017601 -0.000008671 0.000006250 4 6 -0.000186314 -0.000049821 0.000236470 5 6 0.000522121 -0.000021214 -0.000421175 6 1 -0.000041940 0.000051718 -0.000121306 7 1 0.000055539 0.000037067 -0.000016739 8 1 0.000073425 -0.000048140 0.000084229 9 6 -0.000028676 0.000092552 -0.000058027 10 1 -0.000002760 0.000014937 -0.000020887 11 1 -0.000003177 -0.000011423 -0.000004280 12 6 -0.000215008 0.000546231 0.000455046 13 6 -0.000231857 -0.000577246 -0.000390982 14 1 0.000028490 0.000003367 -0.000300422 15 1 0.000004089 -0.000079389 0.000019217 16 1 -0.000048847 0.000004453 0.000435156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577246 RMS 0.000203523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016903 Magnitude of corrector gradient = 0.0008029544 Magnitude of analytic gradient = 0.0014100482 Magnitude of difference = 0.0012263018 Angle between gradients (degrees)= 60.0890 Pt 40 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13908 NET REACTION COORDINATE UP TO THIS POINT = 5.66043 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 7 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 0.722421 -1.104933 -0.285119 2 1 0 1.196544 -2.048531 -0.030773 3 1 0 0.683040 -1.038498 -1.366962 4 6 0 1.535865 0.032132 0.278806 5 6 0 1.950341 1.077940 -0.404451 6 1 0 1.761375 -0.041383 1.329041 7 1 0 2.514765 1.867519 0.054599 8 1 0 1.738167 1.190989 -1.451385 9 6 0 -0.724762 -1.105140 0.285692 10 1 0 -1.198632 -2.048779 0.031310 11 1 0 -0.685114 -1.038769 1.367512 12 6 0 -1.537720 0.032288 -0.278343 13 6 0 -1.946663 1.078936 0.403527 14 1 0 -1.761943 -0.041435 -1.330590 15 1 0 -2.508058 1.869235 -0.056573 16 1 0 -1.735857 1.191899 1.452721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086214 0.000000 3 H 1.084597 1.751929 0.000000 4 C 1.507521 2.130760 2.140587 0.000000 5 C 2.507382 3.237695 2.647979 1.316186 0.000000 6 H 2.194556 2.489331 3.070094 1.076686 2.072097 7 H 3.487603 4.132849 3.717659 2.092166 1.073655 8 H 2.768244 3.578545 2.468002 2.092232 1.074183 9 C 1.555688 2.163690 2.172007 2.530587 3.521124 10 H 2.163658 2.395980 2.552748 3.445129 4.458956 11 H 2.171802 2.552540 3.057646 2.695340 3.816535 12 C 2.530130 3.444894 2.695079 3.123674 3.643606 13 C 3.516749 4.455268 3.812282 3.638592 3.979883 14 H 2.897603 3.804024 2.640720 3.670300 3.986450 15 H 4.397034 5.391997 4.511667 4.454295 4.541419 16 H 3.786642 4.615205 4.333169 3.664328 4.129180 6 7 8 9 10 6 H 0.000000 7 H 2.415721 0.000000 8 H 3.041389 1.824495 0.000000 9 C 2.898453 4.402799 3.788887 0.000000 10 H 3.804653 5.396966 4.617279 1.086148 0.000000 11 H 2.642266 4.517685 4.334777 1.084579 1.751930 12 C 3.670577 4.461116 3.667431 1.507574 2.131128 13 C 3.982616 4.544002 4.126890 2.505417 3.237390 14 H 4.414454 4.883962 3.712712 2.195354 2.490285 15 H 4.878365 5.024054 4.520613 3.484853 4.131967 16 H 3.710379 4.525373 4.527988 2.767789 3.579248 11 12 13 14 15 11 H 0.000000 12 C 2.140780 0.000000 13 C 2.646780 1.314402 0.000000 14 H 3.071480 1.078394 2.072803 0.000000 15 H 3.715862 2.089285 1.073047 2.414636 0.000000 16 H 2.467225 2.092974 1.076108 3.044440 1.825664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2819038 2.4229870 1.8825532 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1397675032 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) = -231.691197265 A.U. after 9 cycles Convg = 0.9490D-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 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 -0.000072680 0.000074785 0.000097410 2 1 0.000003765 0.000011755 0.000016685 3 1 -0.000001366 -0.000010030 0.000021209 4 6 0.000437934 0.001046528 -0.000744621 5 6 0.000104322 -0.000903655 0.000507279 6 1 -0.000023853 0.000041117 0.000219852 7 1 -0.000090994 -0.000195658 -0.000038377 8 1 0.000050225 -0.000077115 -0.000144714 9 6 -0.000001151 -0.000071886 -0.000171884 10 1 -0.000010594 -0.000028113 -0.000016902 11 1 -0.000039087 0.000006303 -0.000005007 12 6 0.000755207 -0.000879144 -0.001375929 13 6 -0.000894210 0.000725333 0.001888216 14 1 0.000118001 0.000179034 0.001025053 15 1 -0.000165873 0.000285997 0.000021668 16 1 -0.000169647 -0.000205252 -0.001299938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888216 RMS 0.000544057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.723089 -1.105059 -0.285337 2 1 0 1.197101 -2.048741 -0.031138 3 1 0 0.683507 -1.038538 -1.367158 4 6 0 1.536964 0.032054 0.278424 5 6 0 1.949516 1.077549 -0.404038 6 1 0 1.761469 -0.041039 1.329437 7 1 0 2.513376 1.867138 0.054984 8 1 0 1.738688 1.189812 -1.451877 9 6 0 -0.723809 -1.104949 0.285396 10 1 0 -1.198050 -2.048542 0.031276 11 1 0 -0.684493 -1.038288 1.367215 12 6 0 -1.537258 0.032169 -0.278501 13 6 0 -1.948368 1.079381 0.403970 14 1 0 -1.766526 -0.042569 -1.327123 15 1 0 -2.513290 1.868920 -0.054364 16 1 0 -1.732338 1.193327 1.449071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086204 0.000000 3 H 1.084586 1.751924 0.000000 4 C 1.507728 2.130972 2.140677 0.000000 5 C 2.506390 3.237108 2.647301 1.314919 0.000000 6 H 2.194964 2.490089 3.070608 1.077206 2.071602 7 H 3.486388 4.132083 3.716701 2.090656 1.073355 8 H 2.767434 3.577715 2.467008 2.091660 1.074718 9 C 1.555394 2.163523 2.171608 2.530596 3.519273 10 H 2.163604 2.395964 2.552642 3.445325 4.457478 11 H 2.171791 2.552802 3.057486 2.695546 3.814722 12 C 2.530318 3.445010 2.695067 3.124261 3.642276 13 C 3.519035 4.457403 3.814347 3.641455 3.980751 14 H 2.900412 3.806230 2.645037 3.673744 3.989451 15 H 4.401369 5.395888 4.516221 4.459751 4.545897 16 H 3.784162 4.613419 4.329974 3.661599 4.123526 6 7 8 9 10 6 H 0.000000 7 H 2.414691 0.000000 8 H 3.041582 1.824704 0.000000 9 C 2.898022 4.400654 3.787867 0.000000 10 H 3.804477 5.395164 4.616396 1.086209 0.000000 11 H 2.641715 4.515509 4.333996 1.084584 1.751881 12 C 3.670480 4.459368 3.667257 1.507553 2.130818 13 C 3.984309 4.544173 4.129255 2.506971 3.238176 14 H 4.416340 4.886181 3.717641 2.194568 2.488442 15 H 4.882254 5.027855 4.526980 3.487345 4.133243 16 H 3.707379 4.519247 4.523664 2.766468 3.578453 11 12 13 14 15 11 H 0.000000 12 C 2.140437 0.000000 13 C 2.647593 1.315838 0.000000 14 H 3.069481 1.075992 2.070875 0.000000 15 H 3.717156 2.092015 1.073582 2.414822 0.000000 16 H 2.466736 2.090657 1.073261 3.039056 1.823905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2831218 2.4222300 1.8819893 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1442694567 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) = -231.691201455 A.U. after 8 cycles Convg = 0.7891D-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 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 0.000147888 0.000029921 0.000080274 2 1 0.000003006 -0.000000002 0.000014238 3 1 0.000024849 -0.000011910 0.000003483 4 6 -0.000414508 -0.000264454 0.000460521 5 6 0.000733130 0.000174867 -0.000808311 6 1 -0.000040898 0.000026854 -0.000150434 7 1 0.000001318 0.000039939 0.000006539 8 1 0.000043149 -0.000045744 0.000258807 9 6 -0.000000514 0.000144315 -0.000075812 10 1 0.000007956 0.000017743 -0.000020720 11 1 0.000015841 -0.000018343 -0.000005468 12 6 -0.000372734 0.000766689 0.000887791 13 6 -0.000241586 -0.000700754 -0.000762473 14 1 0.000000884 -0.000084112 -0.000734477 15 1 0.000076025 -0.000160033 0.000006540 16 1 0.000016196 0.000085023 0.000839501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887791 RMS 0.000346620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000085366 Magnitude of corrector gradient = 0.0010708904 Magnitude of analytic gradient = 0.0024014511 Magnitude of difference = 0.0023442979 Angle between gradients (degrees)= 73.9961 Pt 41 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 0.722599 -1.105003 -0.285149 2 1 0 1.196661 -2.048618 -0.030812 3 1 0 0.683269 -1.038560 -1.366966 4 6 0 1.536019 0.032086 0.278827 5 6 0 1.950064 1.077690 -0.404246 6 1 0 1.761073 -0.041332 1.329378 7 1 0 2.513723 1.867266 0.055141 8 1 0 1.737721 1.190467 -1.450962 9 6 0 -0.724530 -1.105135 0.285577 10 1 0 -1.198473 -2.048755 0.031193 11 1 0 -0.684987 -1.038753 1.367394 12 6 0 -1.537558 0.032253 -0.278430 13 6 0 -1.947132 1.079280 0.403529 14 1 0 -1.762553 -0.041746 -1.329998 15 1 0 -2.509158 1.869514 -0.056302 16 1 0 -1.735036 1.192524 1.451568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086201 0.000000 3 H 1.084568 1.751883 0.000000 4 C 1.507546 2.130815 2.140584 0.000000 5 C 2.506991 3.237418 2.647662 1.315793 0.000000 6 H 2.194658 2.489554 3.070244 1.076892 2.072047 7 H 3.486876 4.132335 3.717092 2.091369 1.073395 8 H 2.767449 3.577883 2.467283 2.091579 1.073975 9 C 1.555606 2.163617 2.171919 2.530494 3.520517 10 H 2.163622 2.395937 2.552704 3.445094 4.458425 11 H 2.171770 2.552530 3.057589 2.695281 3.815957 12 C 2.530160 3.444894 2.695112 3.123686 3.643114 13 C 3.517504 4.455988 3.812992 3.639300 3.980030 14 H 2.897965 3.804256 2.641411 3.670742 3.986688 15 H 4.398224 5.393098 4.512906 4.455549 4.542325 16 H 3.786131 4.614900 4.332444 3.663569 4.127614 6 7 8 9 10 6 H 0.000000 7 H 2.415141 0.000000 8 H 3.041079 1.824440 0.000000 9 C 2.898176 4.401653 3.787881 0.000000 10 H 3.804465 5.395943 4.616339 1.086164 0.000000 11 H 2.641875 4.516491 4.333828 1.084573 1.751916 12 C 3.670345 4.459980 3.666571 1.507571 2.131066 13 C 3.982933 4.543294 4.126698 2.506060 3.237859 14 H 4.414547 4.883592 3.712802 2.195079 2.489802 15 H 4.879172 5.024118 4.521301 3.485730 4.132600 16 H 3.709462 4.522968 4.526006 2.767651 3.579282 11 12 13 14 15 11 H 0.000000 12 C 2.140717 0.000000 13 C 2.647283 1.314946 0.000000 14 H 3.071009 1.077912 2.072651 0.000000 15 H 3.716520 2.090185 1.073213 2.415085 0.000000 16 H 2.467445 2.092395 1.075265 3.043237 1.825172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2819194 2.4230187 1.8825021 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1439314502 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) = -231.691201977 A.U. after 8 cycles Convg = 0.6612D-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 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 -0.000028289 0.000056342 0.000116550 2 1 0.000007998 0.000002362 0.000019294 3 1 0.000000535 -0.000006929 -0.000001747 4 6 0.000220992 0.000602397 -0.000345737 5 6 0.000170016 -0.000668581 0.000386032 6 1 -0.000028494 0.000044320 0.000070793 7 1 0.000035248 -0.000024882 -0.000027108 8 1 0.000062510 -0.000017418 -0.000296755 9 6 -0.000015500 -0.000014611 -0.000132368 10 1 -0.000011741 -0.000013149 -0.000016878 11 1 -0.000026914 -0.000000502 0.000001876 12 6 0.000414028 -0.000282448 -0.000804794 13 6 -0.000654838 0.000170781 0.001002812 14 1 0.000072615 0.000136358 0.000676835 15 1 -0.000095561 0.000144777 0.000022581 16 1 -0.000122606 -0.000128819 -0.000671385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002812 RMS 0.000311370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000052263 Magnitude of corrector gradient = 0.0008177928 Magnitude of analytic gradient = 0.0021572314 Magnitude of difference = 0.0019883488 Angle between gradients (degrees)= 67.1715 Pt 41 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 0.722904 -1.105048 -0.285262 2 1 0 1.196933 -2.048722 -0.031039 3 1 0 0.683382 -1.038556 -1.367091 4 6 0 1.536647 0.032059 0.278542 5 6 0 1.949694 1.077508 -0.404020 6 1 0 1.761513 -0.041178 1.329253 7 1 0 2.513625 1.867065 0.055098 8 1 0 1.738705 1.190038 -1.451755 9 6 0 -0.724066 -1.104998 0.285438 10 1 0 -1.198232 -2.048610 0.031253 11 1 0 -0.684674 -1.038440 1.367267 12 6 0 -1.537410 0.032229 -0.278454 13 6 0 -1.947936 1.079459 0.403765 14 1 0 -1.765845 -0.042371 -1.327572 15 1 0 -2.511864 1.869294 -0.055045 16 1 0 -1.732845 1.193307 1.449542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086210 0.000000 3 H 1.084590 1.751915 0.000000 4 C 1.507669 2.130937 2.140650 0.000000 5 C 2.506525 3.237141 2.647409 1.315091 0.000000 6 H 2.194810 2.489855 3.070407 1.076997 2.071499 7 H 3.486543 4.132128 3.716859 2.090852 1.073410 8 H 2.767666 3.577921 2.467287 2.091811 1.074675 9 C 1.555449 2.163564 2.171676 2.530567 3.519613 10 H 2.163621 2.395975 2.552655 3.445272 4.457748 11 H 2.171766 2.552719 3.057498 2.695470 3.815048 12 C 2.530309 3.445026 2.695112 3.124111 3.642563 13 C 3.518553 4.456991 3.813889 3.640748 3.980457 14 H 2.899925 3.805851 2.644364 3.673091 3.989023 15 H 4.400390 5.395054 4.515158 4.458380 4.544690 16 H 3.784533 4.613727 4.330449 3.661874 4.124342 6 7 8 9 10 6 H 0.000000 7 H 2.414650 0.000000 8 H 3.041450 1.824685 0.000000 9 C 2.898166 4.401006 3.788175 0.000000 10 H 3.804561 5.395457 4.616682 1.086208 0.000000 11 H 2.641933 4.515846 4.334255 1.084590 1.751890 12 C 3.670559 4.459682 3.667435 1.507577 2.130927 13 C 3.984014 4.543943 4.128741 2.506733 3.238153 14 H 4.415991 4.885856 3.717004 2.194603 2.488691 15 H 4.881387 5.026696 4.525431 3.486913 4.133164 16 H 3.707959 4.520059 4.524290 2.766763 3.578740 11 12 13 14 15 11 H 0.000000 12 C 2.140535 0.000000 13 C 2.647577 1.315539 0.000000 14 H 3.069730 1.076289 2.071035 0.000000 15 H 3.717057 2.091478 1.073481 2.414608 0.000000 16 H 2.467008 2.090996 1.073720 3.039794 1.824174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2828330 2.4224987 1.8821294 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1463377744 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) = -231.691203123 A.U. after 8 cycles Convg = 0.5673D-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 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 0.000092208 0.000036572 0.000070893 2 1 0.000001232 0.000006217 0.000017877 3 1 0.000020562 -0.000009388 0.000007618 4 6 -0.000253627 -0.000090843 0.000195582 5 6 0.000620617 0.000061291 -0.000644310 6 1 -0.000041592 0.000024935 0.000004263 7 1 -0.000006886 -0.000003798 -0.000005406 8 1 0.000047549 -0.000060839 0.000225432 9 6 -0.000016225 0.000099172 -0.000074882 10 1 0.000005297 0.000017647 -0.000020634 11 1 0.000002399 -0.000011965 -0.000008224 12 6 -0.000131328 0.000428278 0.000526899 13 6 -0.000354399 -0.000406027 -0.000281592 14 1 0.000010936 -0.000044766 -0.000517126 15 1 0.000013572 -0.000086453 0.000012172 16 1 -0.000010316 0.000039966 0.000491439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644310 RMS 0.000222450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028921 Magnitude of corrector gradient = 0.0008773978 Magnitude of analytic gradient = 0.0015411760 Magnitude of difference = 0.0013379110 Angle between gradients (degrees)= 59.9310 Pt 41 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 0.722674 -1.104992 -0.285235 2 1 0 1.196755 -2.048645 -0.031029 3 1 0 0.683223 -1.038477 -1.367055 4 6 0 1.536231 0.032070 0.278701 5 6 0 1.950023 1.077634 -0.404201 6 1 0 1.761232 -0.041438 1.329373 7 1 0 2.513607 1.867207 0.055226 8 1 0 1.737538 1.190532 -1.450900 9 6 0 -0.724370 -1.105102 0.285572 10 1 0 -1.198374 -2.048747 0.031319 11 1 0 -0.684795 -1.038635 1.367393 12 6 0 -1.537544 0.032209 -0.278395 13 6 0 -1.947389 1.079398 0.403612 14 1 0 -1.763540 -0.042119 -1.329326 15 1 0 -2.509894 1.869541 -0.056015 16 1 0 -1.734117 1.193065 1.450856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086211 0.000000 3 H 1.084581 1.751890 0.000000 4 C 1.507584 2.130857 2.140609 0.000000 5 C 2.506870 3.237327 2.647602 1.315592 0.000000 6 H 2.194700 2.489619 3.070328 1.077005 2.072014 7 H 3.486735 4.132243 3.717014 2.091156 1.073371 8 H 2.767338 3.577813 2.467203 2.091430 1.074000 9 C 1.555556 2.163615 2.171850 2.530518 3.520298 10 H 2.163633 2.395941 2.552744 3.445151 4.458289 11 H 2.171762 2.552633 3.057561 2.695295 3.815679 12 C 2.530189 3.444929 2.695061 3.123851 3.643057 13 C 3.517855 4.456367 3.813237 3.639794 3.980249 14 H 2.898462 3.804611 2.642120 3.671477 3.987512 15 H 4.398850 5.393705 4.513468 4.456395 4.543040 16 H 3.785617 4.614616 4.331736 3.662926 4.126433 6 7 8 9 10 6 H 0.000000 7 H 2.415046 0.000000 8 H 3.041091 1.824442 0.000000 9 C 2.898122 4.401383 3.787646 0.000000 10 H 3.804405 5.395746 4.616220 1.086182 0.000000 11 H 2.641760 4.516135 4.333551 1.084583 1.751909 12 C 3.670458 4.459859 3.666421 1.507576 2.131041 13 C 3.983362 4.543402 4.126772 2.506342 3.238042 14 H 4.415053 4.884311 3.713725 2.194927 2.489442 15 H 4.879924 5.024733 4.521884 3.486155 4.132880 16 H 3.708938 4.521660 4.524664 2.767498 3.579309 11 12 13 14 15 11 H 0.000000 12 C 2.140678 0.000000 13 C 2.647467 1.315185 0.000000 14 H 3.070672 1.077523 2.072360 0.000000 15 H 3.716795 2.090624 1.073310 2.415122 0.000000 16 H 2.467494 2.092018 1.074768 3.042361 1.824859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2820709 2.4228461 1.8823587 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1433860643 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) = -231.691203374 A.U. after 8 cycles Convg = 0.4158D-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 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 0.000005566 0.000049733 0.000092874 2 1 0.000003723 0.000008915 0.000019600 3 1 0.000005740 -0.000008037 0.000003933 4 6 0.000103643 0.000375808 -0.000127121 5 6 0.000243925 -0.000471797 0.000233786 6 1 -0.000030086 0.000049027 -0.000009720 7 1 0.000048832 -0.000006310 -0.000027405 8 1 0.000070724 -0.000016868 -0.000280784 9 6 -0.000015031 0.000021018 -0.000101505 10 1 -0.000006053 0.000001098 -0.000019015 11 1 -0.000019201 -0.000003841 -0.000003857 12 6 0.000218237 -0.000027120 -0.000431171 13 6 -0.000519222 -0.000042404 0.000528359 14 1 0.000053198 0.000099604 0.000392551 15 1 -0.000064834 0.000061204 0.000026348 16 1 -0.000099160 -0.000090029 -0.000296874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528359 RMS 0.000187387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016466 Magnitude of corrector gradient = 0.0007621153 Magnitude of analytic gradient = 0.0012982538 Magnitude of difference = 0.0010536789 Angle between gradients (degrees)= 54.2533 Pt 41 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14114 NET REACTION COORDINATE UP TO THIS POINT = 5.80157 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723798 -1.103938 -0.283532 2 1 0 1.197905 -2.046615 -0.025483 3 1 0 0.686948 -1.040634 -1.365700 4 6 0 1.535748 0.035288 0.278690 5 6 0 1.959014 1.073218 -0.408528 6 1 0 1.750591 -0.030132 1.332133 7 1 0 2.521535 1.864390 0.049383 8 1 0 1.759143 1.177757 -1.459863 9 6 0 -0.724301 -1.103725 0.283553 10 1 0 -1.198749 -2.046309 0.025649 11 1 0 -0.687631 -1.040264 1.365731 12 6 0 -1.535957 0.035574 -0.278745 13 6 0 -1.958197 1.075324 0.408504 14 1 0 -1.754860 -0.031223 -1.329845 15 1 0 -2.521404 1.866748 -0.048812 16 1 0 -1.753260 1.181274 1.456708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086281 0.000000 3 H 1.084643 1.751929 0.000000 4 C 1.507711 2.130957 2.140581 0.000000 5 C 2.506269 3.234094 2.646261 1.314808 0.000000 6 H 2.194934 2.492947 3.070952 1.077116 2.071406 7 H 3.486210 4.129595 3.715821 2.090447 1.073343 8 H 2.768000 3.573375 2.465710 2.092297 1.075259 9 C 1.555178 2.163197 2.171552 2.530849 3.523952 10 H 2.163295 2.397199 2.550115 3.445947 4.459980 11 H 2.171694 2.550189 3.057807 2.698497 3.823549 12 C 2.530811 3.445817 2.698333 3.121876 3.648064 13 C 3.524371 4.460473 3.823855 3.647764 4.001510 14 H 2.896418 3.805520 2.642466 3.663320 3.982646 15 H 4.405837 5.398908 4.525548 4.463405 4.564343 16 H 3.792947 4.617957 4.342519 3.676763 4.155930 6 7 8 9 10 6 H 0.000000 7 H 2.414335 0.000000 8 H 3.042089 1.824974 0.000000 9 C 2.894341 4.404542 3.796334 0.000000 10 H 3.804008 5.397651 4.620657 1.086314 0.000000 11 H 2.639397 4.524215 4.346297 1.084658 1.751910 12 C 3.660689 4.462676 3.682024 1.507636 2.130869 13 C 3.978721 4.562848 4.161718 2.507262 3.235418 14 H 4.401626 4.876799 3.718434 2.194394 2.491424 15 H 4.873920 5.043895 4.559480 3.487657 4.131219 16 H 3.709446 4.552041 4.565454 2.766996 3.573892 11 12 13 14 15 11 H 0.000000 12 C 2.140418 0.000000 13 C 2.646948 1.315932 0.000000 14 H 3.069735 1.075728 2.070664 0.000000 15 H 3.716769 2.092169 1.073635 2.414731 0.000000 16 H 2.465578 2.090848 1.073292 3.038918 1.823872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3003351 2.4093864 1.8770860 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0590938018 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) = -231.691237714 A.U. after 9 cycles Convg = 0.9082D-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 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 0.000114559 0.000006161 0.000060079 2 1 -0.000012715 0.000019610 0.000014658 3 1 0.000028863 -0.000003067 0.000028244 4 6 -0.000429772 -0.000398536 0.000394585 5 6 0.000743057 0.000370869 -0.001207244 6 1 -0.000074580 0.000037548 -0.000078472 7 1 0.000019448 0.000047117 -0.000001945 8 1 0.000061055 -0.000106753 0.000649894 9 6 -0.000044219 0.000121207 -0.000024207 10 1 0.000025519 0.000054391 -0.000016730 11 1 0.000007893 -0.000013398 -0.000038409 12 6 -0.000373752 0.000837316 0.001123770 13 6 -0.000155179 -0.000736497 -0.000815998 14 1 -0.000006480 -0.000086017 -0.000932455 15 1 0.000069828 -0.000219986 0.000016605 16 1 0.000026478 0.000070035 0.000827624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207244 RMS 0.000410757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.723371 -1.103877 -0.283441 2 1 0 1.197498 -2.046468 -0.025266 3 1 0 0.686783 -1.040592 -1.365566 4 6 0 1.535067 0.035248 0.278922 5 6 0 1.959541 1.073449 -0.408857 6 1 0 1.750116 -0.030414 1.332205 7 1 0 2.522172 1.864584 0.049091 8 1 0 1.756894 1.178349 -1.458012 9 6 0 -0.724868 -1.103873 0.283741 10 1 0 -1.199000 -2.046415 0.025552 11 1 0 -0.687964 -1.040674 1.365863 12 6 0 -1.536323 0.035590 -0.278537 13 6 0 -1.957006 1.075143 0.408172 14 1 0 -1.751095 -0.030486 -1.332759 15 1 0 -2.518427 1.866830 -0.050147 16 1 0 -1.755393 1.180468 1.458964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086245 0.000000 3 H 1.084592 1.751862 0.000000 4 C 1.507550 2.130733 2.140411 0.000000 5 C 2.506909 3.234460 2.646577 1.315705 0.000000 6 H 2.194730 2.492506 3.070685 1.077015 2.072117 7 H 3.486836 4.129966 3.716174 2.091332 1.073389 8 H 2.767010 3.572833 2.465235 2.091131 1.073683 9 C 1.555343 2.163206 2.171861 2.530796 3.525121 10 H 2.163184 2.397037 2.550111 3.445669 4.460789 11 H 2.171650 2.549868 3.057881 2.698317 3.824713 12 C 2.530736 3.445706 2.698519 3.121570 3.649000 13 C 3.522908 4.459061 3.822578 3.645911 4.000860 14 H 2.894170 3.803673 2.639061 3.660697 3.980087 15 H 4.403269 5.396538 4.522920 4.460246 4.561833 16 H 3.794532 4.619050 4.344572 3.678472 4.159441 6 7 8 9 10 6 H 0.000000 7 H 2.415258 0.000000 8 H 3.040800 1.824260 0.000000 9 C 2.894329 4.405686 3.794917 0.000000 10 H 3.803799 5.398480 4.619240 1.086208 0.000000 11 H 2.639316 4.525415 4.344614 1.084594 1.751887 12 C 3.660537 4.463624 3.679992 1.507645 2.130963 13 C 3.977292 4.562367 4.157686 2.506344 3.234980 14 H 4.400059 4.874588 3.712541 2.195081 2.492747 15 H 4.871436 5.041576 4.553511 3.486175 4.130388 16 H 3.710916 4.555581 4.565624 2.767913 3.574495 11 12 13 14 15 11 H 0.000000 12 C 2.140587 0.000000 13 C 2.646569 1.314995 0.000000 14 H 3.071367 1.077905 2.072596 0.000000 15 H 3.716081 2.090485 1.073320 2.415305 0.000000 16 H 2.466078 2.092282 1.075130 3.043049 1.825028 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2995184 2.4100489 1.8775249 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0613703675 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) = -231.691239435 A.U. after 8 cycles Convg = 0.5864D-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 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 -0.000039585 0.000075043 0.000110504 2 1 0.000003445 0.000001798 0.000016967 3 1 -0.000007223 -0.000008333 -0.000003433 4 6 0.000199573 0.000512290 -0.000175295 5 6 0.000185218 -0.000595626 0.000546673 6 1 -0.000026362 0.000037033 -0.000020724 7 1 0.000028189 -0.000024842 -0.000027351 8 1 0.000061539 0.000015850 -0.000531087 9 6 -0.000044835 0.000009801 -0.000112342 10 1 -0.000015669 -0.000015237 -0.000013081 11 1 -0.000024119 -0.000001970 0.000005766 12 6 0.000427833 -0.000213484 -0.000831983 13 6 -0.000679786 0.000139226 0.000900201 14 1 0.000057323 0.000113361 0.000668956 15 1 -0.000029735 0.000067854 0.000021296 16 1 -0.000095805 -0.000112763 -0.000555066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900201 RMS 0.000301377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000057051 Magnitude of corrector gradient = 0.0009000143 Magnitude of analytic gradient = 0.0020880022 Magnitude of difference = 0.0019640752 Angle between gradients (degrees)= 69.5660 Pt 42 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 0.723730 -1.103938 -0.283508 2 1 0 1.197793 -2.046592 -0.025409 3 1 0 0.686951 -1.040629 -1.365651 4 6 0 1.535525 0.035274 0.278773 5 6 0 1.959034 1.073321 -0.408586 6 1 0 1.750509 -0.030185 1.332005 7 1 0 2.521520 1.864570 0.049298 8 1 0 1.758685 1.177857 -1.459508 9 6 0 -0.724413 -1.103736 0.283560 10 1 0 -1.198768 -2.046283 0.025579 11 1 0 -0.687699 -1.040337 1.365702 12 6 0 -1.535933 0.035612 -0.278747 13 6 0 -1.957805 1.075178 0.408458 14 1 0 -1.753912 -0.031059 -1.330612 15 1 0 -2.520357 1.866569 -0.049241 16 1 0 -1.753564 1.181000 1.457303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086253 0.000000 3 H 1.084618 1.751905 0.000000 4 C 1.507639 2.130905 2.140508 0.000000 5 C 2.506408 3.234219 2.646309 1.315053 0.000000 6 H 2.194789 2.492782 3.070749 1.076940 2.071440 7 H 3.486381 4.129773 3.715899 2.090734 1.073370 8 H 2.767797 3.573277 2.465584 2.092108 1.074944 9 C 1.555212 2.163172 2.171595 2.530748 3.524135 10 H 2.163227 2.397103 2.550059 3.445772 4.460061 11 H 2.171651 2.550062 3.057769 2.698347 3.823721 12 C 2.530746 3.445723 2.698308 3.121647 3.648081 13 C 3.523918 4.459987 3.823458 3.647132 4.001149 14 H 2.895895 3.805060 2.641641 3.662637 3.981928 15 H 4.404873 5.397966 4.524551 4.462221 4.563258 16 H 3.793198 4.618040 4.342904 3.676918 4.156504 6 7 8 9 10 6 H 0.000000 7 H 2.414517 0.000000 8 H 3.041706 1.824825 0.000000 9 C 2.894302 4.404747 3.796014 0.000000 10 H 3.803897 5.397766 4.620291 1.086261 0.000000 11 H 2.639394 4.524433 4.345916 1.084619 1.751870 12 C 3.660540 4.462693 3.681498 1.507603 2.130864 13 C 3.978235 4.562509 4.160785 2.506894 3.235158 14 H 4.401192 4.876154 3.717046 2.194550 2.491699 15 H 4.872968 5.042841 4.557782 3.486959 4.130691 16 H 3.709609 4.552592 4.565489 2.767100 3.573931 11 12 13 14 15 11 H 0.000000 12 C 2.140415 0.000000 13 C 2.646674 1.315646 0.000000 14 H 3.070107 1.076280 2.071158 0.000000 15 H 3.716288 2.091452 1.073431 2.414611 0.000000 16 H 2.465521 2.091207 1.073773 3.039993 1.824185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3002399 2.4097624 1.8773438 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0650483779 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) = -231.691240362 A.U. after 8 cycles Convg = 0.5509D-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 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 0.000063733 0.000024823 0.000074641 2 1 0.000001036 0.000006114 0.000017742 3 1 0.000022634 -0.000005561 0.000011779 4 6 -0.000254899 -0.000127229 0.000134265 5 6 0.000607218 0.000120146 -0.000822704 6 1 -0.000056216 0.000030441 0.000046357 7 1 0.000015526 0.000016595 -0.000005189 8 1 0.000055234 -0.000079858 0.000415271 9 6 -0.000025217 0.000084910 -0.000060815 10 1 0.000004336 0.000020531 -0.000019338 11 1 -0.000000850 -0.000009783 -0.000011403 12 6 -0.000175688 0.000495849 0.000626429 13 6 -0.000237158 -0.000507998 -0.000354479 14 1 0.000018967 -0.000024766 -0.000524305 15 1 -0.000018578 -0.000066916 0.000009722 16 1 -0.000020078 0.000022702 0.000462025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822704 RMS 0.000248997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031240 Magnitude of corrector gradient = 0.0007742727 Magnitude of analytic gradient = 0.0017251043 Magnitude of difference = 0.0015461593 Angle between gradients (degrees)= 63.6700 Pt 42 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: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14324 NET REACTION COORDINATE UP TO THIS POINT = 5.94481 # OF POINTS ALONG THE PATH = 42 # 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 0.723691 -1.102756 -0.281416 2 1 0 1.198039 -2.044235 -0.019322 3 1 0 0.689949 -1.042692 -1.363864 4 6 0 1.533421 0.038569 0.279304 5 6 0 1.969372 1.069249 -0.413708 6 1 0 1.737703 -0.019100 1.335615 7 1 0 2.530631 1.862040 0.043044 8 1 0 1.776312 1.166177 -1.465018 9 6 0 -0.725753 -1.102783 0.281987 10 1 0 -1.200060 -2.044172 0.019784 11 1 0 -0.691708 -1.042820 1.364416 12 6 0 -1.534826 0.039031 -0.278855 13 6 0 -1.966280 1.070860 0.412697 14 1 0 -1.738008 -0.018788 -1.336638 15 1 0 -2.525919 1.864286 -0.044649 16 1 0 -1.776184 1.167892 1.467033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086315 0.000000 3 H 1.084638 1.751867 0.000000 4 C 1.507545 2.130664 2.140227 0.000000 5 C 2.507354 3.231760 2.645754 1.316290 0.000000 6 H 2.194839 2.495649 3.071273 1.077427 2.073234 7 H 3.487165 4.127793 3.715504 2.091721 1.073384 8 H 2.767125 3.568078 2.463639 2.091209 1.073276 9 C 1.555093 2.162891 2.171785 2.531119 3.530639 10 H 2.162823 2.398417 2.547465 3.446314 4.463922 11 H 2.171569 2.547294 3.058184 2.701494 3.834567 12 C 2.530728 3.446143 2.701294 3.118603 3.654987 13 C 3.527371 4.461320 3.831296 3.651209 4.021480 14 H 2.889367 3.802385 2.635165 3.649220 3.972441 15 H 4.406741 5.398615 4.531298 4.462783 4.579948 16 H 3.802932 4.623095 4.356888 3.693177 4.192386 6 7 8 9 10 6 H 0.000000 7 H 2.416229 0.000000 8 H 3.041368 1.824137 0.000000 9 C 2.890176 4.410364 3.802702 0.000000 10 H 3.802996 5.401582 4.622745 1.086246 0.000000 11 H 2.636451 4.535163 4.356201 1.084623 1.751902 12 C 3.649567 4.467093 3.693383 1.507608 2.130960 13 C 3.969796 4.580919 4.188305 2.506136 3.231857 14 H 4.384233 4.864392 3.710939 2.195371 2.496288 15 H 4.861146 5.057310 4.584103 3.485798 4.127724 16 H 3.711283 4.588925 4.606209 2.768339 3.569846 11 12 13 14 15 11 H 0.000000 12 C 2.140464 0.000000 13 C 2.645363 1.314941 0.000000 14 H 3.072308 1.078670 2.073551 0.000000 15 H 3.714978 2.090138 1.073260 2.415783 0.000000 16 H 2.464521 2.093014 1.075722 3.044706 1.825446 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3164447 2.3977151 1.8729051 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9748450237 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) = -231.691271170 A.U. after 10 cycles Convg = 0.4532D-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 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 -0.000043404 0.000065170 0.000083718 2 1 -0.000003033 0.000017364 0.000014467 3 1 -0.000013010 -0.000016711 0.000011772 4 6 0.000512966 0.001019815 -0.000308415 5 6 -0.000179023 -0.001159741 0.001358713 6 1 -0.000018070 0.000098030 -0.000336789 7 1 0.000042727 -0.000036990 -0.000047633 8 1 0.000096362 0.000006895 -0.000845561 9 6 -0.000010771 -0.000017745 -0.000129689 10 1 -0.000015771 -0.000018731 -0.000013239 11 1 -0.000031215 -0.000000443 -0.000000124 12 6 0.000480789 -0.000323493 -0.001271368 13 6 -0.000714108 0.000232435 0.001197102 14 1 0.000081835 0.000185937 0.001233870 15 1 -0.000044668 0.000133963 0.000041872 16 1 -0.000141606 -0.000185755 -0.000988695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358713 RMS 0.000501550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.724168 -1.102843 -0.281521 2 1 0 1.198318 -2.044357 -0.019332 3 1 0 0.690136 -1.042944 -1.363969 4 6 0 1.534274 0.038588 0.278911 5 6 0 1.968216 1.068897 -0.412967 6 1 0 1.739196 -0.018542 1.334395 7 1 0 2.530164 1.861671 0.043075 8 1 0 1.779603 1.164778 -1.467443 9 6 0 -0.725195 -1.102535 0.281799 10 1 0 -1.199784 -2.043885 0.019733 11 1 0 -0.691448 -1.042406 1.364243 12 6 0 -1.534471 0.039114 -0.279018 13 6 0 -1.967256 1.070943 0.412900 14 1 0 -1.741947 -0.019152 -1.333240 15 1 0 -2.528666 1.864035 -0.043264 16 1 0 -1.774415 1.168037 1.464748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086283 0.000000 3 H 1.084638 1.751892 0.000000 4 C 1.507720 2.130840 2.140405 0.000000 5 C 2.506270 3.231106 2.645330 1.314739 0.000000 6 H 2.194807 2.495807 3.071009 1.076710 2.070809 7 H 3.486449 4.127319 3.715140 2.090704 1.073429 8 H 2.768115 3.568399 2.464079 2.092425 1.075494 9 C 1.554987 2.162779 2.171466 2.531279 3.528780 10 H 2.162847 2.398420 2.547216 3.446584 4.462384 11 H 2.171672 2.547430 3.058089 2.701913 3.832739 12 C 2.530913 3.446219 2.701267 3.119051 3.653384 13 C 3.528644 4.462374 3.832429 3.653002 4.021194 14 H 2.891751 3.804335 2.638962 3.651847 3.974426 15 H 4.409089 5.400603 4.533814 4.465819 4.581580 16 H 3.801220 4.621592 4.354778 3.691787 4.188429 6 7 8 9 10 6 H 0.000000 7 H 2.414195 0.000000 8 H 3.041739 1.825011 0.000000 9 C 2.890713 4.409180 3.804546 0.000000 10 H 3.803676 5.400594 4.624279 1.086302 0.000000 11 H 2.637654 4.534085 4.358463 1.084637 1.751877 12 C 3.650112 4.466174 3.696290 1.507582 2.130763 13 C 3.971639 4.581354 4.193262 2.506773 3.231988 14 H 4.385731 4.866484 3.717662 2.194505 2.494799 15 H 4.863815 5.059567 4.591124 3.486934 4.128164 16 H 3.710852 4.586031 4.607472 2.766899 3.568573 11 12 13 14 15 11 H 0.000000 12 C 2.140251 0.000000 13 C 2.645559 1.315570 0.000000 14 H 3.070343 1.076023 2.070768 0.000000 15 H 3.715352 2.091492 1.073435 2.414407 0.000000 16 H 2.463529 2.091114 1.073778 3.039607 1.824119 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3184296 2.3974351 1.8727287 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9937900835 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) = -231.691274819 A.U. after 9 cycles Convg = 0.3266D-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 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 0.000100055 0.000018174 0.000101650 2 1 0.000003841 -0.000008084 0.000012125 3 1 0.000026470 -0.000003429 0.000010794 4 6 -0.000498119 -0.000383541 0.000207869 5 6 0.000885542 0.000439331 -0.001500770 6 1 -0.000060919 -0.000011524 0.000221748 7 1 -0.000058064 -0.000008470 0.000020112 8 1 0.000019253 -0.000089069 0.000810718 9 6 -0.000000840 0.000100837 -0.000091857 10 1 0.000010794 0.000013158 -0.000014793 11 1 0.000007948 -0.000008790 -0.000012879 12 6 -0.000154543 0.000474134 0.000749292 13 6 -0.000318259 -0.000449729 -0.000260656 14 1 0.000018470 -0.000059753 -0.000713857 15 1 0.000010506 -0.000068942 -0.000007817 16 1 0.000007865 0.000045696 0.000468321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500770 RMS 0.000363806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000084323 Magnitude of corrector gradient = 0.0009731823 Magnitude of analytic gradient = 0.0025205236 Magnitude of difference = 0.0023630987 Angle between gradients (degrees)= 69.5272 Pt 43 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 0.723776 -1.102833 -0.281433 2 1 0 1.198078 -2.044322 -0.019358 3 1 0 0.689976 -1.042777 -1.363859 4 6 0 1.533561 0.038532 0.279217 5 6 0 1.969257 1.069052 -0.413614 6 1 0 1.737887 -0.019017 1.335361 7 1 0 2.530469 1.861810 0.043119 8 1 0 1.776647 1.165840 -1.465145 9 6 0 -0.725542 -1.102699 0.281935 10 1 0 -1.200011 -2.044097 0.019935 11 1 0 -0.691542 -1.042570 1.364363 12 6 0 -1.534742 0.039049 -0.278873 13 6 0 -1.966650 1.071014 0.412733 14 1 0 -1.739742 -0.019115 -1.335195 15 1 0 -2.526920 1.864321 -0.044210 16 1 0 -1.774770 1.168296 1.465605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086300 0.000000 3 H 1.084617 1.751839 0.000000 4 C 1.507578 2.130721 2.140225 0.000000 5 C 2.507145 3.231602 2.645628 1.315986 0.000000 6 H 2.194789 2.495700 3.071154 1.077266 2.072761 7 H 3.486915 4.127594 3.715323 2.091390 1.073326 8 H 2.767054 3.567938 2.463555 2.091104 1.073399 9 C 1.554962 2.162809 2.171616 2.531000 3.530189 10 H 2.162813 2.398411 2.547465 3.446300 4.463622 11 H 2.171498 2.547323 3.058069 2.701371 3.834059 12 C 2.530771 3.446170 2.701280 3.118645 3.654733 13 C 3.527870 4.461785 3.831717 3.651756 4.021719 14 H 2.890291 3.803114 2.636710 3.650228 3.973676 15 H 4.407641 5.399418 4.532230 4.463812 4.580886 16 H 3.801697 4.622105 4.355420 3.691739 4.190353 6 7 8 9 10 6 H 0.000000 7 H 2.415696 0.000000 8 H 3.041089 1.824138 0.000000 9 C 2.890079 4.409870 3.802566 0.000000 10 H 3.802965 5.401215 4.622732 1.086276 0.000000 11 H 2.636405 4.534585 4.356048 1.084630 1.751880 12 C 3.649551 4.466774 3.693534 1.507614 2.130922 13 C 3.970266 4.581054 4.188997 2.506489 3.232018 14 H 4.384721 4.865422 3.712950 2.194964 2.495644 15 H 4.861971 5.058143 4.585588 3.486337 4.128018 16 H 3.710180 4.586885 4.604549 2.767558 3.569283 11 12 13 14 15 11 H 0.000000 12 C 2.140353 0.000000 13 C 2.645513 1.315225 0.000000 14 H 3.071449 1.077601 2.072467 0.000000 15 H 3.715199 2.090718 1.073329 2.415289 0.000000 16 H 2.464054 2.091893 1.074626 3.042310 1.824752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3170782 2.3976135 1.8727945 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9834701958 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) = -231.691276048 A.U. after 8 cycles Convg = 0.9995D-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 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 0.000005908 0.000072384 0.000071798 2 1 0.000003949 0.000009834 0.000019483 3 1 -0.000003994 -0.000015891 -0.000005997 4 6 0.000340306 0.000723291 -0.000211391 5 6 -0.000031022 -0.000890578 0.001022275 6 1 -0.000014191 0.000073440 -0.000213075 7 1 0.000062827 0.000006830 -0.000033030 8 1 0.000083418 0.000013144 -0.000752926 9 6 -0.000044247 0.000032320 -0.000083434 10 1 -0.000007826 0.000002763 -0.000016485 11 1 -0.000017377 -0.000008905 -0.000001271 12 6 0.000197688 0.000009936 -0.000479966 13 6 -0.000500452 -0.000092935 0.000374647 14 1 0.000042042 0.000086318 0.000450458 15 1 -0.000031970 0.000044811 0.000026647 16 1 -0.000085059 -0.000066762 -0.000167732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022275 RMS 0.000292243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046345 Magnitude of corrector gradient = 0.0007723726 Magnitude of analytic gradient = 0.0020247216 Magnitude of difference = 0.0019871253 Angle between gradients (degrees)= 76.1748 Pt 43 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 0.724138 -1.102850 -0.281557 2 1 0 1.198281 -2.044391 -0.019401 3 1 0 0.690067 -1.042967 -1.364013 4 6 0 1.534102 0.038598 0.278925 5 6 0 1.968137 1.068901 -0.412903 6 1 0 1.738778 -0.018579 1.334527 7 1 0 2.529450 1.861835 0.043542 8 1 0 1.779251 1.164948 -1.467152 9 6 0 -0.725292 -1.102548 0.281871 10 1 0 -1.199817 -2.043925 0.019826 11 1 0 -0.691385 -1.042452 1.364309 12 6 0 -1.534457 0.039157 -0.278981 13 6 0 -1.967026 1.070962 0.412776 14 1 0 -1.740559 -0.018941 -1.334149 15 1 0 -2.527615 1.864262 -0.043917 16 1 0 -1.775333 1.168024 1.465492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086295 0.000000 3 H 1.084646 1.751888 0.000000 4 C 1.507676 2.130873 2.140426 0.000000 5 C 2.506251 3.231117 2.645385 1.314739 0.000000 6 H 2.194736 2.495832 3.071039 1.076781 2.070925 7 H 3.486287 4.127296 3.715160 2.090530 1.073386 8 H 2.767997 3.568385 2.464112 2.092259 1.075334 9 C 1.555088 2.162861 2.171572 2.531222 3.528805 10 H 2.162881 2.398418 2.547270 3.446498 4.462385 11 H 2.171688 2.547425 3.058128 2.701762 3.832670 12 C 2.530897 3.446217 2.701257 3.118864 3.653283 13 C 3.528445 4.462216 3.832207 3.652614 4.020853 14 H 2.890941 3.803655 2.637700 3.650852 3.973226 15 H 4.408415 5.400043 4.533002 4.464843 4.580452 16 H 3.802158 4.622435 4.355775 3.692683 4.189483 6 7 8 9 10 6 H 0.000000 7 H 2.414075 0.000000 8 H 3.041674 1.825005 0.000000 9 C 2.890452 4.408822 3.804386 0.000000 10 H 3.803394 5.400273 4.624156 1.086293 0.000000 11 H 2.637214 4.533551 4.358191 1.084635 1.751881 12 C 3.649768 4.465592 3.695918 1.507579 2.130846 13 C 3.971109 4.580404 4.192558 2.506628 3.231957 14 H 4.384931 4.865010 3.715958 2.194651 2.495238 15 H 4.862849 5.057821 4.589523 3.486612 4.128079 16 H 3.711355 4.586335 4.608197 2.767498 3.569004 11 12 13 14 15 11 H 0.000000 12 C 2.140339 0.000000 13 C 2.645599 1.315395 0.000000 14 H 3.070833 1.076677 2.071454 0.000000 15 H 3.715349 2.091082 1.073383 2.414665 0.000000 16 H 2.464018 2.091781 1.074420 3.041067 1.824552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3180277 2.3977825 1.8729424 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9953654173 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) = -231.691276246 A.U. after 9 cycles Convg = 0.2885D-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 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 0.000050431 0.000002145 0.000105149 2 1 -0.000000425 0.000002220 0.000015359 3 1 0.000024309 0.000000615 0.000016497 4 6 -0.000467152 -0.000409639 0.000253367 5 6 0.000801666 0.000436939 -0.001344852 6 1 -0.000058560 0.000002649 0.000169161 7 1 -0.000007798 0.000012230 -0.000002026 8 1 0.000040290 -0.000080335 0.000692617 9 6 0.000018612 0.000055008 -0.000099588 10 1 0.000003982 0.000009096 -0.000016491 11 1 -0.000005352 -0.000002891 -0.000011260 12 6 0.000029944 0.000252500 0.000243548 13 6 -0.000407730 -0.000246224 0.000213475 14 1 0.000035383 0.000011621 -0.000230806 15 1 -0.000021194 -0.000017021 0.000011097 16 1 -0.000036404 -0.000028914 -0.000015249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344852 RMS 0.000292096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000036292 Magnitude of corrector gradient = 0.0008046021 Magnitude of analytic gradient = 0.0020236992 Magnitude of difference = 0.0018042649 Angle between gradients (degrees)= 62.8235 Pt 43 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 0.723738 -1.102846 -0.281408 2 1 0 1.198067 -2.044313 -0.019339 3 1 0 0.689951 -1.042775 -1.363828 4 6 0 1.533549 0.038521 0.279222 5 6 0 1.969350 1.069064 -0.413613 6 1 0 1.738203 -0.019125 1.335157 7 1 0 2.530892 1.861782 0.042927 8 1 0 1.776724 1.165995 -1.465190 9 6 0 -0.725503 -1.102702 0.281903 10 1 0 -1.200028 -2.044082 0.019950 11 1 0 -0.691551 -1.042541 1.364326 12 6 0 -1.534776 0.039026 -0.278861 13 6 0 -1.966680 1.071093 0.412726 14 1 0 -1.740922 -0.019407 -1.334415 15 1 0 -2.527301 1.864352 -0.043968 16 1 0 -1.773676 1.168669 1.464854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086291 0.000000 3 H 1.084611 1.751831 0.000000 4 C 1.507587 2.130701 2.140204 0.000000 5 C 2.507234 3.231632 2.645682 1.316040 0.000000 6 H 2.194737 2.495555 3.071027 1.077128 2.072627 7 H 3.487122 4.127697 3.715437 2.091604 1.073388 8 H 2.767266 3.568110 2.463740 2.091245 1.073459 9 C 1.554870 2.162753 2.171527 2.530950 3.530232 10 H 2.162780 2.398417 2.547445 3.446288 4.463699 11 H 2.171433 2.547300 3.058001 2.701336 3.834102 12 C 2.530764 3.446170 2.701269 3.118665 3.654864 13 C 3.527915 4.461845 3.831745 3.651798 4.021837 14 H 2.890885 3.803594 2.637668 3.650937 3.974766 15 H 4.407936 5.399689 4.532563 4.464147 4.581374 16 H 3.800828 4.621401 4.354467 3.690622 4.189129 6 7 8 9 10 6 H 0.000000 7 H 2.415787 0.000000 8 H 3.041042 1.824091 0.000000 9 C 2.890212 4.410145 3.802691 0.000000 10 H 3.803080 5.401487 4.622909 1.086274 0.000000 11 H 2.636652 4.534901 4.356166 1.084625 1.751851 12 C 3.649770 4.467173 3.693706 1.507621 2.130889 13 C 3.970593 4.581494 4.189111 2.506595 3.232081 14 H 4.385308 4.866656 3.714312 2.194787 2.495232 15 H 4.862509 5.058940 4.586088 3.486557 4.128147 16 H 3.709578 4.586021 4.603315 2.767158 3.569117 11 12 13 14 15 11 H 0.000000 12 C 2.140299 0.000000 13 C 2.645552 1.315293 0.000000 14 H 3.071024 1.077082 2.071873 0.000000 15 H 3.715279 2.090955 1.073371 2.414993 0.000000 16 H 2.463848 2.091341 1.074125 3.041135 1.824410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3171356 2.3975515 1.8726960 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9848141740 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) = -231.691276231 A.U. after 9 cycles Convg = 0.3245D-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 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 0.000030838 0.000092468 0.000051188 2 1 0.000008194 0.000005290 0.000021090 3 1 -0.000002542 -0.000017564 -0.000010935 4 6 0.000392374 0.000787025 -0.000336271 5 6 -0.000033436 -0.000899901 0.000993694 6 1 -0.000013892 0.000065864 -0.000110115 7 1 0.000028995 -0.000037974 -0.000022201 8 1 0.000074778 -0.000004880 -0.000710612 9 6 -0.000064496 0.000065789 -0.000065661 10 1 -0.000008133 0.000003392 -0.000019694 11 1 -0.000010782 -0.000011163 0.000004337 12 6 0.000080841 0.000097171 -0.000133852 13 6 -0.000424055 -0.000160829 0.000040960 14 1 0.000026026 0.000034883 0.000067288 15 1 -0.000023720 -0.000002658 0.000019197 16 1 -0.000060990 -0.000016915 0.000211587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993694 RMS 0.000271525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033309 Magnitude of corrector gradient = 0.0007675329 Magnitude of analytic gradient = 0.0018811813 Magnitude of difference = 0.0018771664 Angle between gradients (degrees)= 77.9229 Pt 43 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 0.724204 -1.102858 -0.281627 2 1 0 1.198323 -2.044427 -0.019494 3 1 0 0.690059 -1.042984 -1.364089 4 6 0 1.534146 0.038599 0.278873 5 6 0 1.967855 1.068922 -0.412770 6 1 0 1.738486 -0.018534 1.334706 7 1 0 2.528716 1.861969 0.043914 8 1 0 1.779024 1.164937 -1.467067 9 6 0 -0.725287 -1.102557 0.281915 10 1 0 -1.199771 -2.043962 0.019886 11 1 0 -0.691293 -1.042453 1.364356 12 6 0 -1.534395 0.039147 -0.278993 13 6 0 -1.966900 1.070960 0.412720 14 1 0 -1.739686 -0.018842 -1.334742 15 1 0 -2.527138 1.864348 -0.044210 16 1 0 -1.775953 1.167956 1.466016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086303 0.000000 3 H 1.084654 1.751900 0.000000 4 C 1.507677 2.130915 2.140474 0.000000 5 C 2.506092 3.231066 2.645358 1.314550 0.000000 6 H 2.194780 2.495972 3.071187 1.076941 2.070952 7 H 3.486035 4.127214 3.715089 2.090229 1.073336 8 H 2.767817 3.568291 2.464015 2.092107 1.075368 9 C 1.555186 2.162924 2.171654 2.531261 3.528586 10 H 2.162930 2.398417 2.547312 3.446510 4.462185 11 H 2.171760 2.547477 3.058193 2.701763 3.832382 12 C 2.530899 3.446210 2.701228 3.118839 3.652956 13 C 3.528405 4.462183 3.832132 3.652534 4.020415 14 H 2.890484 3.803257 2.636928 3.650346 3.972295 15 H 4.408164 5.399833 4.532661 4.464501 4.579684 16 H 3.802846 4.623036 4.356486 3.693442 4.189958 6 7 8 9 10 6 H 0.000000 7 H 2.413897 0.000000 8 H 3.041739 1.825090 0.000000 9 C 2.890268 4.408355 3.804214 0.000000 10 H 3.803218 5.399860 4.623990 1.086296 0.000000 11 H 2.636876 4.532956 4.357981 1.084641 1.751905 12 C 3.649534 4.464955 3.695628 1.507568 2.130879 13 C 3.970760 4.579550 4.192180 2.506569 3.231957 14 H 4.384476 4.863888 3.714858 2.194772 2.495523 15 H 4.862325 5.056623 4.588761 3.486481 4.128063 16 H 3.711642 4.586307 4.608780 2.767892 3.569271 11 12 13 14 15 11 H 0.000000 12 C 2.140392 0.000000 13 C 2.645619 1.315358 0.000000 14 H 3.071162 1.077085 2.071935 0.000000 15 H 3.715358 2.090938 1.073367 2.414945 0.000000 16 H 2.464292 2.092276 1.074850 3.042047 1.824836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3177564 2.3980724 1.8731270 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9969431627 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) = -231.691275404 A.U. after 9 cycles Convg = 0.3840D-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 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 0.000030630 -0.000021169 0.000123103 2 1 -0.000004292 0.000007329 0.000013805 3 1 0.000025594 0.000003777 0.000022720 4 6 -0.000592657 -0.000610421 0.000492875 5 6 0.000865397 0.000599536 -0.001481999 6 1 -0.000059756 0.000007538 0.000052409 7 1 0.000024378 0.000049339 -0.000014548 8 1 0.000054147 -0.000069508 0.000717882 9 6 0.000045433 0.000029228 -0.000112991 10 1 0.000004905 0.000010619 -0.000014723 11 1 -0.000010624 -0.000000033 -0.000017534 12 6 0.000105351 0.000197368 -0.000016776 13 6 -0.000448209 -0.000185906 0.000483895 14 1 0.000048273 0.000054995 0.000070649 15 1 -0.000027077 0.000005414 0.000019112 16 1 -0.000061493 -0.000078104 -0.000337879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481999 RMS 0.000338320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044194 Magnitude of corrector gradient = 0.0007921664 Magnitude of analytic gradient = 0.0023439488 Magnitude of difference = 0.0021454136 Angle between gradients (degrees)= 65.8586 Pt 43 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 0.723686 -1.102876 -0.281364 2 1 0 1.198052 -2.044306 -0.019267 3 1 0 0.689976 -1.042786 -1.363775 4 6 0 1.533417 0.038502 0.279311 5 6 0 1.969407 1.069125 -0.413639 6 1 0 1.738431 -0.019227 1.335009 7 1 0 2.531208 1.861804 0.042750 8 1 0 1.776675 1.166134 -1.465164 9 6 0 -0.725510 -1.102748 0.281866 10 1 0 -1.200058 -2.044103 0.019899 11 1 0 -0.691612 -1.042588 1.364282 12 6 0 -1.534806 0.038987 -0.278870 13 6 0 -1.966548 1.071149 0.412675 14 1 0 -1.741613 -0.019581 -1.334005 15 1 0 -2.527378 1.864376 -0.043850 16 1 0 -1.772898 1.168846 1.464388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086281 0.000000 3 H 1.084601 1.751823 0.000000 4 C 1.507570 2.130659 2.140166 0.000000 5 C 2.507371 3.231713 2.645727 1.316226 0.000000 6 H 2.194690 2.495399 3.070890 1.076969 2.072590 7 H 3.487336 4.127813 3.715520 2.091883 1.073429 8 H 2.767414 3.568242 2.463844 2.091392 1.073435 9 C 1.554798 2.162707 2.171481 2.530851 3.530345 10 H 2.162743 2.398430 2.547433 3.446219 4.463816 11 H 2.171371 2.547249 3.057953 2.701235 3.834235 12 C 2.530740 3.446160 2.701279 3.118583 3.654977 13 C 3.527809 4.461762 3.831659 3.651561 4.021758 14 H 2.891242 3.803903 2.638268 3.651299 3.975427 15 H 4.407994 5.399743 4.532676 4.464113 4.581511 16 H 3.800172 4.620836 4.353799 3.689689 4.188290 6 7 8 9 10 6 H 0.000000 7 H 2.415928 0.000000 8 H 3.040972 1.824028 0.000000 9 C 2.890351 4.410437 3.802745 0.000000 10 H 3.803203 5.401757 4.622983 1.086265 0.000000 11 H 2.636898 4.535252 4.356221 1.084616 1.751832 12 C 3.649942 4.467502 3.693733 1.507629 2.130865 13 C 3.970703 4.581679 4.188916 2.506614 3.232116 14 H 4.385697 4.867449 3.715033 2.194711 2.495001 15 H 4.862750 5.059328 4.586125 3.486638 4.128202 16 H 3.709135 4.585474 4.602363 2.766861 3.568997 11 12 13 14 15 11 H 0.000000 12 C 2.140264 0.000000 13 C 2.645544 1.315292 0.000000 14 H 3.070798 1.076805 2.071516 0.000000 15 H 3.715281 2.091046 1.073384 2.414792 0.000000 16 H 2.463664 2.090985 1.073846 3.040451 1.824221 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3169344 2.3976539 1.8726993 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9861578706 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) = -231.691275258 A.U. after 9 cycles Convg = 0.4604D-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 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 0.000039429 0.000111874 0.000045817 2 1 0.000012151 -0.000000727 0.000022052 3 1 -0.000004594 -0.000019062 -0.000016796 4 6 0.000527274 0.000986462 -0.000575491 5 6 -0.000108107 -0.001056904 0.001123506 6 1 -0.000014897 0.000059704 0.000006274 7 1 0.000005772 -0.000072008 -0.000012271 8 1 0.000065009 -0.000014161 -0.000729176 9 6 -0.000088515 0.000082160 -0.000063139 10 1 -0.000011389 -0.000001461 -0.000020665 11 1 -0.000007763 -0.000012991 0.000011576 12 6 0.000042024 0.000112007 0.000021202 13 6 -0.000409315 -0.000174094 -0.000112218 14 1 0.000016663 0.000002074 -0.000137139 15 1 -0.000018461 -0.000019871 0.000013009 16 1 -0.000045280 0.000016998 0.000423457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123506 RMS 0.000322182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047858 Magnitude of corrector gradient = 0.0008184811 Magnitude of analytic gradient = 0.0022321398 Magnitude of difference = 0.0022685663 Angle between gradients (degrees)= 82.0406 Pt 43 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 0.724251 -1.102884 -0.281662 2 1 0 1.198345 -2.044466 -0.019511 3 1 0 0.690059 -1.043045 -1.364128 4 6 0 1.534226 0.038588 0.278814 5 6 0 1.967573 1.068950 -0.412637 6 1 0 1.738187 -0.018471 1.334911 7 1 0 2.528244 1.862043 0.044147 8 1 0 1.778867 1.164897 -1.467002 9 6 0 -0.725289 -1.102578 0.281942 10 1 0 -1.199753 -2.043993 0.019891 11 1 0 -0.691280 -1.042483 1.364386 12 6 0 -1.534341 0.039127 -0.279017 13 6 0 -1.966758 1.070988 0.412662 14 1 0 -1.739179 -0.018791 -1.335091 15 1 0 -2.526845 1.864412 -0.044376 16 1 0 -1.776268 1.167913 1.466299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086308 0.000000 3 H 1.084658 1.751911 0.000000 4 C 1.507697 2.130945 2.140515 0.000000 5 C 2.505966 3.231040 2.645355 1.314359 0.000000 6 H 2.194841 2.496106 3.071341 1.077124 2.070996 7 H 3.485877 4.127166 3.715064 2.090008 1.073313 8 H 2.767684 3.568227 2.463959 2.091960 1.075408 9 C 1.555255 2.162960 2.171705 2.531339 3.528382 10 H 2.162963 2.398422 2.547311 3.446566 4.462000 11 H 2.171831 2.547513 3.058249 2.701861 3.832161 12 C 2.530896 3.446198 2.701207 3.118859 3.652642 13 C 3.528362 4.462141 3.832074 3.652486 4.019961 14 H 2.890235 3.803046 2.636501 3.650091 3.971664 15 H 4.408036 5.399721 4.532497 4.464346 4.579102 16 H 3.803220 4.623347 4.356882 3.693896 4.190052 6 7 8 9 10 6 H 0.000000 7 H 2.413834 0.000000 8 H 3.041830 1.825144 0.000000 9 C 2.890112 4.408061 3.804083 0.000000 10 H 3.803091 5.399598 4.623851 1.086300 0.000000 11 H 2.636623 4.532619 4.357856 1.084644 1.751922 12 C 3.649318 4.464533 3.695405 1.507558 2.130887 13 C 3.970400 4.578931 4.191857 2.506536 3.231976 14 H 4.384174 4.863202 3.714184 2.194850 2.495676 15 H 4.861911 5.055865 4.588284 3.486419 4.128066 16 H 3.711625 4.586192 4.609040 2.768102 3.569426 11 12 13 14 15 11 H 0.000000 12 C 2.140421 0.000000 13 C 2.645635 1.315348 0.000000 14 H 3.071354 1.077314 2.072209 0.000000 15 H 3.715367 2.090882 1.073360 2.415123 0.000000 16 H 2.464435 2.092562 1.075097 3.042602 1.824997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3174818 2.3983420 1.8732776 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9986923431 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) = -231.691274037 A.U. after 9 cycles Convg = 0.5184D-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 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 0.000028327 -0.000036847 0.000136871 2 1 -0.000006545 0.000009975 0.000010974 3 1 0.000026618 0.000005145 0.000025058 4 6 -0.000738534 -0.000803231 0.000762254 5 6 0.000970112 0.000761578 -0.001638730 6 1 -0.000055905 0.000010020 -0.000081366 7 1 0.000030060 0.000073291 -0.000020068 8 1 0.000059014 -0.000060020 0.000746706 9 6 0.000065929 0.000017032 -0.000126574 10 1 0.000007767 0.000012050 -0.000012485 11 1 -0.000011143 0.000002028 -0.000021510 12 6 0.000144591 0.000187213 -0.000156731 13 6 -0.000479115 -0.000169620 0.000637105 14 1 0.000055213 0.000076948 0.000240544 15 1 -0.000024185 0.000017950 0.000021407 16 1 -0.000072204 -0.000103511 -0.000523456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638730 RMS 0.000400686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065034 Magnitude of corrector gradient = 0.0008246471 Magnitude of analytic gradient = 0.0027760371 Magnitude of difference = 0.0026003017 Angle between gradients (degrees)= 69.2134 Pt 43 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 0.723683 -1.102916 -0.281361 2 1 0 1.198079 -2.044328 -0.019263 3 1 0 0.690010 -1.042794 -1.363770 4 6 0 1.533298 0.038480 0.279392 5 6 0 1.969322 1.069195 -0.413604 6 1 0 1.738573 -0.019296 1.334888 7 1 0 2.531092 1.861894 0.042788 8 1 0 1.776648 1.166204 -1.465164 9 6 0 -0.725493 -1.102794 0.281843 10 1 0 -1.200062 -2.044136 0.019878 11 1 0 -0.691607 -1.042618 1.364258 12 6 0 -1.534764 0.038957 -0.278905 13 6 0 -1.966428 1.071188 0.412627 14 1 0 -1.741767 -0.019645 -1.333894 15 1 0 -2.527266 1.864422 -0.043870 16 1 0 -1.772611 1.168901 1.464208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086280 0.000000 3 H 1.084601 1.751829 0.000000 4 C 1.507550 2.130647 2.140157 0.000000 5 C 2.507423 3.231772 2.645743 1.316333 0.000000 6 H 2.194651 2.495318 3.070796 1.076822 2.072506 7 H 3.487391 4.127874 3.715535 2.091987 1.073429 8 H 2.767495 3.568317 2.463886 2.091520 1.073459 9 C 1.554770 2.162702 2.171472 2.530741 3.530327 10 H 2.162738 2.398460 2.547457 3.446142 4.463825 11 H 2.171346 2.547247 3.057941 2.701095 3.834200 12 C 2.530703 3.446145 2.701247 3.118445 3.654880 13 C 3.527753 4.461734 3.831601 3.651345 4.021541 14 H 2.891322 3.803983 2.638420 3.651318 3.975511 15 H 4.407965 5.399733 4.532648 4.463938 4.581308 16 H 3.799953 4.620662 4.353567 3.689264 4.187860 6 7 8 9 10 6 H 0.000000 7 H 2.415882 0.000000 8 H 3.040913 1.824031 0.000000 9 C 2.890413 4.410427 3.802775 0.000000 10 H 3.803262 5.401769 4.623033 1.086263 0.000000 11 H 2.637011 4.535225 4.356238 1.084615 1.751834 12 C 3.649993 4.467412 3.693690 1.507631 2.130862 13 C 3.970737 4.581450 4.188764 2.506635 3.232153 14 H 4.385790 4.867521 3.715200 2.194682 2.494936 15 H 4.862792 5.059100 4.585985 3.486666 4.128239 16 H 3.709036 4.585033 4.602006 2.766773 3.568965 11 12 13 14 15 11 H 0.000000 12 C 2.140257 0.000000 13 C 2.645552 1.315314 0.000000 14 H 3.070721 1.076701 2.071407 0.000000 15 H 3.715285 2.091082 1.073382 2.414721 0.000000 16 H 2.463610 2.090881 1.073748 3.040224 1.824158 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3166198 2.3978647 1.8727818 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9878168157 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) = -231.691274551 A.U. after 9 cycles Convg = 0.5501D-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 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 0.000041139 0.000115080 0.000050321 2 1 0.000012071 -0.000002128 0.000022224 3 1 -0.000005027 -0.000018727 -0.000015353 4 6 0.000609010 0.001106081 -0.000763864 5 6 -0.000161719 -0.001158812 0.001172002 6 1 -0.000018960 0.000053221 0.000113464 7 1 0.000008468 -0.000076865 -0.000007536 8 1 0.000058280 -0.000016716 -0.000708630 9 6 -0.000102829 0.000083568 -0.000065153 10 1 -0.000012672 -0.000002805 -0.000020344 11 1 -0.000007679 -0.000014273 0.000012121 12 6 0.000020478 0.000141641 0.000100048 13 6 -0.000394969 -0.000208569 -0.000182624 14 1 0.000012457 -0.000009068 -0.000213599 15 1 -0.000020450 -0.000021518 0.000010166 16 1 -0.000037598 0.000029889 0.000496758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172002 RMS 0.000354997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000059562 Magnitude of corrector gradient = 0.0008605669 Magnitude of analytic gradient = 0.0024594923 Magnitude of difference = 0.0025145489 Angle between gradients (degrees)= 83.6700 Pt 43 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 0.724240 -1.102903 -0.281661 2 1 0 1.198327 -2.044483 -0.019494 3 1 0 0.690046 -1.043081 -1.364123 4 6 0 1.534266 0.038568 0.278780 5 6 0 1.967501 1.068986 -0.412601 6 1 0 1.738036 -0.018489 1.335033 7 1 0 2.528264 1.862057 0.044149 8 1 0 1.778650 1.164977 -1.466839 9 6 0 -0.725308 -1.102602 0.281956 10 1 0 -1.199765 -2.044017 0.019894 11 1 0 -0.691304 -1.042518 1.364398 12 6 0 -1.534377 0.039099 -0.278997 13 6 0 -1.966629 1.071029 0.412606 14 1 0 -1.739233 -0.018848 -1.335093 15 1 0 -2.526761 1.864443 -0.044410 16 1 0 -1.776101 1.167985 1.466239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086307 0.000000 3 H 1.084653 1.751909 0.000000 4 C 1.507711 2.130944 2.140514 0.000000 5 C 2.505982 3.231076 2.645395 1.314330 0.000000 6 H 2.194866 2.496133 3.071403 1.077241 2.071107 7 H 3.485921 4.127207 3.715118 2.090023 1.073330 8 H 2.767618 3.568223 2.463966 2.091819 1.075312 9 C 1.555267 2.162958 2.171714 2.531394 3.528375 10 H 2.162967 2.398416 2.547305 3.446608 4.461997 11 H 2.171847 2.547508 3.058259 2.701939 3.832156 12 C 2.530914 3.446205 2.701234 3.118924 3.652625 13 C 3.528280 4.462070 3.831989 3.652417 4.019746 14 H 2.890258 3.803059 2.636530 3.650162 3.971682 15 H 4.407997 5.399686 4.532459 4.464327 4.578942 16 H 3.803128 4.623264 4.356791 3.693801 4.189797 6 7 8 9 10 6 H 0.000000 7 H 2.413979 0.000000 8 H 3.041830 1.825083 0.000000 9 C 2.890042 4.408116 3.803946 0.000000 10 H 3.803029 5.399649 4.623740 1.086300 0.000000 11 H 2.636511 4.532685 4.357706 1.084641 1.751919 12 C 3.649260 4.464600 3.695228 1.507562 2.130886 13 C 3.970197 4.578815 4.191450 2.506515 3.231999 14 H 4.384173 4.863296 3.714068 2.194860 2.495662 15 H 4.861768 5.055801 4.587932 3.486417 4.128089 16 H 3.711346 4.586025 4.608601 2.768078 3.569458 11 12 13 14 15 11 H 0.000000 12 C 2.140424 0.000000 13 C 2.645646 1.315308 0.000000 14 H 3.071368 1.077340 2.072195 0.000000 15 H 3.715382 2.090870 1.073368 2.415130 0.000000 16 H 2.464443 2.092525 1.075102 3.042596 1.824994 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3173140 2.3984565 1.8733141 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9995505836 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) = -231.691273716 A.U. after 9 cycles Convg = 0.5434D-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 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 0.000031147 -0.000031858 0.000134715 2 1 -0.000005776 0.000009955 0.000009966 3 1 0.000024932 0.000003709 0.000020859 4 6 -0.000776303 -0.000833529 0.000886331 5 6 0.001005542 0.000782580 -0.001593259 6 1 -0.000046984 0.000013162 -0.000168355 7 1 0.000014453 0.000065763 -0.000020459 8 1 0.000057083 -0.000053366 0.000673584 9 6 0.000067334 0.000019780 -0.000128971 10 1 0.000009018 0.000012084 -0.000012030 11 1 -0.000009564 0.000002613 -0.000019714 12 6 0.000174158 0.000152710 -0.000210488 13 6 -0.000512357 -0.000132905 0.000674592 14 1 0.000053690 0.000074789 0.000259222 15 1 -0.000016248 0.000015815 0.000020503 16 1 -0.000070126 -0.000101302 -0.000526497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593259 RMS 0.000407905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067419 Magnitude of corrector gradient = 0.0008317614 Magnitude of analytic gradient = 0.0028260505 Magnitude of difference = 0.0026486978 Angle between gradients (degrees)= 69.2865 Pt 43 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 0.723714 -1.102938 -0.281397 2 1 0 1.198114 -2.044368 -0.019347 3 1 0 0.689995 -1.042781 -1.363812 4 6 0 1.533285 0.038460 0.279406 5 6 0 1.969147 1.069238 -0.413518 6 1 0 1.738704 -0.019362 1.334784 7 1 0 2.530697 1.861989 0.042988 8 1 0 1.776659 1.166236 -1.465232 9 6 0 -0.725461 -1.102806 0.281855 10 1 0 -1.200038 -2.044161 0.019930 11 1 0 -0.691539 -1.042592 1.364271 12 6 0 -1.534693 0.038940 -0.278940 13 6 0 -1.966388 1.071216 0.412606 14 1 0 -1.741611 -0.019681 -1.333971 15 1 0 -2.527078 1.864476 -0.043995 16 1 0 -1.772675 1.168944 1.464253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086286 0.000000 3 H 1.084609 1.751841 0.000000 4 C 1.507546 2.130673 2.140184 0.000000 5 C 2.507370 3.231780 2.645735 1.316291 0.000000 6 H 2.194626 2.495308 3.070765 1.076737 2.072369 7 H 3.487291 4.127867 3.715502 2.091884 1.073401 8 H 2.767545 3.568372 2.463916 2.091620 1.073575 9 C 1.554787 2.162730 2.171483 2.530697 3.530188 10 H 2.162758 2.398474 2.547494 3.446113 4.463728 11 H 2.171361 2.547301 3.057953 2.701009 3.834007 12 C 2.530671 3.446127 2.701167 3.118372 3.654658 13 C 3.527780 4.461784 3.831581 3.651306 4.021309 14 H 2.891226 3.803890 2.638244 3.651207 3.975261 15 H 4.407897 5.399697 4.532507 4.463796 4.580938 16 H 3.800093 4.620826 4.353668 3.689340 4.187744 6 7 8 9 10 6 H 0.000000 7 H 2.415672 0.000000 8 H 3.040917 1.824109 0.000000 9 C 2.890436 4.410173 3.802824 0.000000 10 H 3.803269 5.401567 4.623103 1.086268 0.000000 11 H 2.637034 4.534885 4.356261 1.084621 1.751846 12 C 3.650018 4.467051 3.693662 1.507624 2.130874 13 C 3.970828 4.581017 4.188759 2.506665 3.232191 14 H 4.385755 4.867167 3.715084 2.194679 2.494969 15 H 4.862795 5.058524 4.585804 3.486655 4.128264 16 H 3.709261 4.584683 4.602137 2.766871 3.569037 11 12 13 14 15 11 H 0.000000 12 C 2.140271 0.000000 13 C 2.645579 1.315367 0.000000 14 H 3.070751 1.076728 2.071500 0.000000 15 H 3.715301 2.091078 1.073368 2.414755 0.000000 16 H 2.463685 2.090997 1.073796 3.040371 1.824199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3163806 2.3980477 1.8728730 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9889417921 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) = -231.691274635 A.U. after 9 cycles Convg = 0.5292D-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 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 0.000041580 0.000102911 0.000056106 2 1 0.000009186 0.000001254 0.000022092 3 1 -0.000002385 -0.000016518 -0.000008239 4 6 0.000586956 0.001066212 -0.000811478 5 6 -0.000154648 -0.001121857 0.001058870 6 1 -0.000024791 0.000049370 0.000177164 7 1 0.000028625 -0.000060055 -0.000008316 8 1 0.000057968 -0.000019125 -0.000618958 9 6 -0.000099041 0.000075918 -0.000066185 10 1 -0.000011570 0.000000130 -0.000019908 11 1 -0.000009254 -0.000014097 0.000007231 12 6 -0.000002361 0.000188643 0.000132555 13 6 -0.000362375 -0.000260482 -0.000198553 14 1 0.000014163 -0.000000486 -0.000193090 15 1 -0.000031303 -0.000014160 0.000012019 16 1 -0.000040749 0.000022341 0.000458689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121857 RMS 0.000340025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000053189 Magnitude of corrector gradient = 0.0008482715 Magnitude of analytic gradient = 0.0023557591 Magnitude of difference = 0.0024013291 Angle between gradients (degrees)= 82.7730 Pt 43 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 0.724195 -1.102902 -0.281653 2 1 0 1.198293 -2.044481 -0.019514 3 1 0 0.690012 -1.043050 -1.364107 4 6 0 1.534263 0.038542 0.278776 5 6 0 1.967601 1.069022 -0.412647 6 1 0 1.738093 -0.018607 1.335045 7 1 0 2.528554 1.862038 0.044039 8 1 0 1.778347 1.165177 -1.466609 9 6 0 -0.725321 -1.102612 0.281966 10 1 0 -1.199779 -2.044035 0.019945 11 1 0 -0.691297 -1.042509 1.364403 12 6 0 -1.534473 0.039069 -0.278947 13 6 0 -1.966555 1.071064 0.412568 14 1 0 -1.739663 -0.019005 -1.334875 15 1 0 -2.526841 1.864439 -0.044367 16 1 0 -1.775646 1.168163 1.465985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086303 0.000000 3 H 1.084646 1.751897 0.000000 4 C 1.507709 2.130924 2.140482 0.000000 5 C 2.506087 3.231143 2.645441 1.314434 0.000000 6 H 2.194857 2.496072 3.071381 1.077273 2.071242 7 H 3.486066 4.127290 3.715192 2.090181 1.073362 8 H 2.767587 3.568255 2.463989 2.091710 1.075127 9 C 1.555237 2.162937 2.171697 2.531395 3.528499 10 H 2.162954 2.398396 2.547328 3.446608 4.462124 11 H 2.171812 2.547493 3.058232 2.701921 3.832259 12 C 2.530946 3.446228 2.701274 3.119006 3.652834 13 C 3.528202 4.462015 3.831892 3.652360 4.019771 14 H 2.890451 3.803198 2.636824 3.650449 3.972167 15 H 4.408022 5.399712 4.532477 4.464403 4.579119 16 H 3.802786 4.622996 4.356414 3.693374 4.189390 6 7 8 9 10 6 H 0.000000 7 H 2.414198 0.000000 8 H 3.041748 1.824962 0.000000 9 C 2.890060 4.408340 3.803778 0.000000 10 H 3.803017 5.399857 4.623647 1.086298 0.000000 11 H 2.636508 4.532902 4.357482 1.084638 1.751906 12 C 3.649381 4.464944 3.695055 1.507576 2.130886 13 C 3.970234 4.579023 4.190997 2.506509 3.232018 14 H 4.384434 4.863888 3.714301 2.194828 2.495548 15 H 4.861924 5.056169 4.587634 3.486454 4.128122 16 H 3.711055 4.585797 4.607709 2.767942 3.569435 11 12 13 14 15 11 H 0.000000 12 C 2.140410 0.000000 13 C 2.645650 1.315258 0.000000 14 H 3.071276 1.077246 2.072024 0.000000 15 H 3.715401 2.090885 1.073384 2.415040 0.000000 16 H 2.464387 2.092321 1.074970 3.042281 1.824899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3172707 2.3984279 1.8732628 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9993834865 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) = -231.691274296 A.U. after 9 cycles Convg = 0.4755D-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 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 0.000031470 -0.000015244 0.000121127 2 1 -0.000003686 0.000008862 0.000011248 3 1 0.000021917 0.000000854 0.000014728 4 6 -0.000709560 -0.000732490 0.000855192 5 6 0.000958735 0.000687211 -0.001388152 6 1 -0.000039207 0.000016858 -0.000193679 7 1 -0.000002080 0.000042207 -0.000020398 8 1 0.000054992 -0.000049537 0.000534688 9 6 0.000055264 0.000029364 -0.000119991 10 1 0.000008361 0.000011800 -0.000013290 11 1 -0.000008395 0.000001648 -0.000015906 12 6 0.000190178 0.000105375 -0.000203700 13 6 -0.000534577 -0.000084590 0.000637287 14 1 0.000048057 0.000061049 0.000188349 15 1 -0.000008210 0.000003208 0.000019208 16 1 -0.000063260 -0.000086574 -0.000426710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388152 RMS 0.000367477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051826 Magnitude of corrector gradient = 0.0008040975 Magnitude of analytic gradient = 0.0025459525 Magnitude of difference = 0.0023518983 Angle between gradients (degrees)= 67.0423 Pt 43 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 0.723749 -1.102937 -0.281447 2 1 0 1.198132 -2.044401 -0.019464 3 1 0 0.689942 -1.042752 -1.363867 4 6 0 1.533353 0.038443 0.279367 5 6 0 1.968971 1.069254 -0.413424 6 1 0 1.738849 -0.019436 1.334705 7 1 0 2.530333 1.862041 0.043189 8 1 0 1.776666 1.166273 -1.465327 9 6 0 -0.725431 -1.102791 0.281888 10 1 0 -1.200003 -2.044170 0.020021 11 1 0 -0.691454 -1.042534 1.364306 12 6 0 -1.534650 0.038927 -0.278954 13 6 0 -1.966393 1.071234 0.412600 14 1 0 -1.741439 -0.019734 -1.334088 15 1 0 -2.526932 1.864509 -0.044129 16 1 0 -1.772807 1.169014 1.464368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086291 0.000000 3 H 1.084618 1.751850 0.000000 4 C 1.507554 2.130707 2.140220 0.000000 5 C 2.507271 3.231755 2.645718 1.316166 0.000000 6 H 2.194619 2.495322 3.070777 1.076715 2.072234 7 H 3.487152 4.127830 3.715464 2.091712 1.073376 8 H 2.767584 3.568424 2.463952 2.091689 1.073730 9 C 1.554821 2.162761 2.171496 2.530717 3.530020 10 H 2.162782 2.398460 2.547524 3.446125 4.463595 11 H 2.171393 2.547369 3.057970 2.700994 3.833774 12 C 2.530657 3.446112 2.701088 3.118392 3.654452 13 C 3.527830 4.461847 3.831564 3.651388 4.021120 14 H 2.891112 3.803760 2.638004 3.651149 3.975004 15 H 4.407832 5.399656 4.532345 4.463753 4.580607 16 H 3.800319 4.621068 4.353843 3.689596 4.187715 6 7 8 9 10 6 H 0.000000 7 H 2.415454 0.000000 8 H 3.040973 1.824206 0.000000 9 C 2.890460 4.409899 3.802881 0.000000 10 H 3.803261 5.401336 4.623177 1.086273 0.000000 11 H 2.637039 4.534514 4.356290 1.084625 1.751856 12 C 3.650082 4.466723 3.693671 1.507614 2.130885 13 C 3.970977 4.580653 4.188811 2.506682 3.232215 14 H 4.385756 4.866827 3.714956 2.194690 2.495017 15 H 4.862851 5.058020 4.585662 3.486626 4.128272 16 H 3.709576 4.584436 4.602378 2.767011 3.569145 11 12 13 14 15 11 H 0.000000 12 C 2.140290 0.000000 13 C 2.645605 1.315411 0.000000 14 H 3.070817 1.076806 2.071651 0.000000 15 H 3.715315 2.091056 1.073355 2.414822 0.000000 16 H 2.463793 2.091169 1.073896 3.040635 1.824276 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3162831 2.3981513 1.8729346 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9895281611 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) = -231.691275033 A.U. after 9 cycles Convg = 0.4463D-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 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 0.000041367 0.000087617 0.000060294 2 1 0.000006623 0.000004939 0.000021938 3 1 0.000001151 -0.000013942 -0.000001611 4 6 0.000507120 0.000938794 -0.000754383 5 6 -0.000104045 -0.001000223 0.000863467 6 1 -0.000030074 0.000047964 0.000195624 7 1 0.000045940 -0.000041832 -0.000010732 8 1 0.000061231 -0.000023980 -0.000501993 9 6 -0.000084988 0.000067740 -0.000067004 10 1 -0.000010072 0.000003232 -0.000019840 11 1 -0.000010747 -0.000012870 0.000002618 12 6 -0.000019149 0.000222788 0.000129417 13 6 -0.000330854 -0.000296329 -0.000180890 14 1 0.000018815 0.000014234 -0.000134609 15 1 -0.000042934 -0.000005661 0.000015762 16 1 -0.000049385 0.000007528 0.000381942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000223 RMS 0.000298014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038662 Magnitude of corrector gradient = 0.0008087664 Magnitude of analytic gradient = 0.0020647044 Magnitude of difference = 0.0020845629 Angle between gradients (degrees)= 80.1434 Pt 43 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 0.724144 -1.102891 -0.281651 2 1 0 1.198258 -2.044472 -0.019568 3 1 0 0.689966 -1.042980 -1.364096 4 6 0 1.534240 0.038513 0.278792 5 6 0 1.967745 1.069053 -0.412718 6 1 0 1.738266 -0.018773 1.335001 7 1 0 2.528860 1.862011 0.043926 8 1 0 1.778019 1.165404 -1.466392 9 6 0 -0.725324 -1.102612 0.281977 10 1 0 -1.199787 -2.044049 0.020024 11 1 0 -0.691265 -1.042470 1.364410 12 6 0 -1.534572 0.039035 -0.278900 13 6 0 -1.966511 1.071095 0.412543 14 1 0 -1.740168 -0.019199 -1.334629 15 1 0 -2.526960 1.864420 -0.044315 16 1 0 -1.775154 1.168375 1.465723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086300 0.000000 3 H 1.084640 1.751885 0.000000 4 C 1.507698 2.130899 2.140445 0.000000 5 C 2.506205 3.231210 2.645472 1.314582 0.000000 6 H 2.194839 2.495982 3.071328 1.077259 2.071364 7 H 3.486207 4.127365 3.715243 2.090353 1.073385 8 H 2.767566 3.568295 2.463998 2.091645 1.074946 9 C 1.555196 2.162914 2.171672 2.531364 3.528647 10 H 2.162937 2.398372 2.547370 3.446582 4.462278 11 H 2.171762 2.547489 3.058193 2.701844 3.832368 12 C 2.530969 3.446247 2.701292 3.119075 3.653091 13 C 3.528136 4.461978 3.831792 3.652311 4.019879 14 H 2.890672 3.803349 2.637147 3.650781 3.972761 15 H 4.408054 5.399749 4.532484 4.464490 4.579377 16 H 3.802427 4.622732 4.356005 3.692895 4.188997 6 7 8 9 10 6 H 0.000000 7 H 2.414386 0.000000 8 H 3.041654 1.824852 0.000000 9 C 2.890129 4.408556 3.803606 0.000000 10 H 3.803033 5.400063 4.623564 1.086295 0.000000 11 H 2.636559 4.533088 4.357236 1.084637 1.751892 12 C 3.649588 4.465304 3.694876 1.507589 2.130886 13 C 3.970405 4.579278 4.190561 2.506511 3.232036 14 H 4.384795 4.864561 3.714604 2.194791 2.495418 15 H 4.862209 5.056590 4.587349 3.486493 4.128154 16 H 3.710866 4.585539 4.606772 2.767811 3.569419 11 12 13 14 15 11 H 0.000000 12 C 2.140394 0.000000 13 C 2.645649 1.315223 0.000000 14 H 3.071170 1.077137 2.071854 0.000000 15 H 3.715412 2.090907 1.073399 2.414948 0.000000 16 H 2.464328 2.092127 1.074835 3.041961 1.824803 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3172637 2.3983568 1.8731939 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9986738507 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) = -231.691274931 A.U. after 9 cycles Convg = 0.3796D-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 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 0.000030063 0.000001112 0.000106825 2 1 -0.000001761 0.000007777 0.000013203 3 1 0.000019189 -0.000001722 0.000009978 4 6 -0.000603966 -0.000590933 0.000751671 5 6 0.000873528 0.000552100 -0.001151324 6 1 -0.000035215 0.000020677 -0.000184767 7 1 -0.000009455 0.000021609 -0.000020874 8 1 0.000055667 -0.000047326 0.000399137 9 6 0.000040600 0.000038194 -0.000108345 10 1 0.000006852 0.000011493 -0.000014893 11 1 -0.000008163 0.000000186 -0.000012853 12 6 0.000191780 0.000069876 -0.000172503 13 6 -0.000541124 -0.000048484 0.000583274 14 1 0.000043327 0.000048042 0.000106624 15 1 -0.000003255 -0.000009491 0.000018304 16 1 -0.000058067 -0.000073108 -0.000323457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151324 RMS 0.000314195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034877 Magnitude of corrector gradient = 0.0007728018 Magnitude of analytic gradient = 0.0021768038 Magnitude of difference = 0.0019595671 Angle between gradients (degrees)= 63.6032 Pt 43 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 0.723779 -1.102926 -0.281494 2 1 0 1.198138 -2.044422 -0.019570 3 1 0 0.689886 -1.042720 -1.363916 4 6 0 1.533450 0.038426 0.279311 5 6 0 1.968816 1.069257 -0.413338 6 1 0 1.738987 -0.019506 1.334653 7 1 0 2.530086 1.862058 0.043336 8 1 0 1.776652 1.166314 -1.465412 9 6 0 -0.725407 -1.102767 0.281923 10 1 0 -1.199968 -2.044170 0.020109 11 1 0 -0.691379 -1.042472 1.364339 12 6 0 -1.534637 0.038915 -0.278955 13 6 0 -1.966405 1.071245 0.412598 14 1 0 -1.741336 -0.019796 -1.334184 15 1 0 -2.526857 1.864517 -0.044223 16 1 0 -1.772892 1.169086 1.464468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086294 0.000000 3 H 1.084624 1.751854 0.000000 4 C 1.507566 2.130733 2.140251 0.000000 5 C 2.507166 3.231718 2.645696 1.316024 0.000000 6 H 2.194625 2.495340 3.070806 1.076730 2.072124 7 H 3.487031 4.127787 3.715431 2.091554 1.073362 8 H 2.767608 3.568468 2.463979 2.091731 1.073875 9 C 1.554857 2.162785 2.171508 2.530764 3.529860 10 H 2.162800 2.398434 2.547543 3.446152 4.463462 11 H 2.171426 2.547427 3.057984 2.701016 3.833558 12 C 2.530661 3.446104 2.701032 3.118464 3.654291 13 C 3.527870 4.461892 3.831543 3.651501 4.020962 14 H 2.891041 3.803660 2.637820 3.651162 3.974824 15 H 4.407794 5.399630 4.532224 4.463785 4.580367 16 H 3.800499 4.621258 4.353977 3.689835 4.187660 6 7 8 9 10 6 H 0.000000 7 H 2.415289 0.000000 8 H 3.041045 1.824293 0.000000 9 C 2.890490 4.409687 3.802921 0.000000 10 H 3.803254 5.401153 4.623229 1.086275 0.000000 11 H 2.637047 4.534222 4.356306 1.084628 1.751861 12 C 3.650172 4.466508 3.693690 1.507605 2.130888 13 C 3.971127 4.580411 4.188847 2.506686 3.232226 14 H 4.385811 4.866619 3.714878 2.194707 2.495051 15 H 4.862948 5.057701 4.585571 3.486598 4.128270 16 H 3.709838 4.584260 4.602551 2.767120 3.569234 11 12 13 14 15 11 H 0.000000 12 C 2.140303 0.000000 13 C 2.645619 1.315437 0.000000 14 H 3.070880 1.076885 2.071781 0.000000 15 H 3.715321 2.091035 1.073347 2.414888 0.000000 16 H 2.463876 2.091310 1.073989 3.040871 1.824345 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3162754 2.3982073 1.8729741 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9899891800 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) = -231.691275373 A.U. after 9 cycles Convg = 0.3495D-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 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 0.000040269 0.000075152 0.000063654 2 1 0.000005159 0.000006986 0.000021716 3 1 0.000004135 -0.000011916 0.000002470 4 6 0.000414763 0.000795136 -0.000653675 5 6 -0.000035651 -0.000858023 0.000661499 6 1 -0.000033992 0.000047067 0.000187030 7 1 0.000053759 -0.000029402 -0.000012854 8 1 0.000064822 -0.000029459 -0.000392840 9 6 -0.000069583 0.000061989 -0.000068559 10 1 -0.000008886 0.000005006 -0.000019887 11 1 -0.000011498 -0.000011534 -0.000000054 12 6 -0.000027559 0.000240382 0.000109111 13 6 -0.000310765 -0.000312949 -0.000152262 14 1 0.000023498 0.000026835 -0.000075902 15 1 -0.000050459 0.000000444 0.000019033 16 1 -0.000058013 -0.000005715 0.000311518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858023 RMS 0.000251371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025872 Magnitude of corrector gradient = 0.0007743787 Magnitude of analytic gradient = 0.0017415477 Magnitude of difference = 0.0017293287 Angle between gradients (degrees)= 76.2286 Pt 43 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 0.724097 -1.102878 -0.281652 2 1 0 1.198228 -2.044465 -0.019632 3 1 0 0.689919 -1.042905 -1.364090 4 6 0 1.534208 0.038485 0.278818 5 6 0 1.967871 1.069081 -0.412783 6 1 0 1.738465 -0.018941 1.334943 7 1 0 2.529095 1.861987 0.043841 8 1 0 1.777715 1.165607 -1.466215 9 6 0 -0.725326 -1.102612 0.281990 10 1 0 -1.199791 -2.044063 0.020105 11 1 0 -0.691229 -1.042424 1.364418 12 6 0 -1.534653 0.039001 -0.278867 13 6 0 -1.966473 1.071124 0.412523 14 1 0 -1.740608 -0.019386 -1.334429 15 1 0 -2.527049 1.864401 -0.044280 16 1 0 -1.774724 1.168571 1.465515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086297 0.000000 3 H 1.084637 1.751876 0.000000 4 C 1.507686 2.130877 2.140415 0.000000 5 C 2.506307 3.231267 2.645493 1.314726 0.000000 6 H 2.194822 2.495892 3.071275 1.077227 2.071464 7 H 3.486314 4.127421 3.715270 2.090496 1.073395 8 H 2.767549 3.568329 2.463992 2.091613 1.074801 9 C 1.555158 2.162896 2.171650 2.531324 3.528777 10 H 2.162922 2.398349 2.547415 3.446548 4.462414 11 H 2.171716 2.547494 3.058157 2.701751 3.832454 12 C 2.530978 3.446255 2.701287 3.119122 3.653310 13 C 3.528077 4.461948 3.831695 3.652257 4.019974 14 H 2.890858 3.803471 2.637410 3.651073 3.973287 15 H 4.408065 5.399771 4.532462 4.464546 4.579588 16 H 3.802128 4.622521 4.355658 3.692475 4.188665 6 7 8 9 10 6 H 0.000000 7 H 2.414525 0.000000 8 H 3.041576 1.824770 0.000000 9 C 2.890210 4.408720 3.803453 0.000000 10 H 3.803060 5.400220 4.623492 1.086293 0.000000 11 H 2.636626 4.533212 4.357014 1.084636 1.751883 12 C 3.649800 4.465587 3.694702 1.507598 2.130886 13 C 3.970599 4.579467 4.190170 2.506514 3.232055 14 H 4.385145 4.865137 3.714859 2.194763 2.495308 15 H 4.862493 5.056912 4.587070 3.486520 4.128177 16 H 3.710758 4.585285 4.605961 2.767714 3.569422 11 12 13 14 15 11 H 0.000000 12 C 2.140381 0.000000 13 C 2.645645 1.315205 0.000000 14 H 3.071087 1.077050 2.071731 0.000000 15 H 3.715413 2.090924 1.073407 2.414877 0.000000 16 H 2.464281 2.091992 1.074735 3.041725 1.824734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3172389 2.3983013 1.8731405 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9978812752 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) = -231.691275342 A.U. after 8 cycles Convg = 0.9921D-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 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 0.000028763 0.000013396 0.000095914 2 1 -0.000000462 0.000007180 0.000014883 3 1 0.000017116 -0.000003582 0.000007067 4 6 -0.000498791 -0.000454229 0.000631706 5 6 0.000782760 0.000417662 -0.000941261 6 1 -0.000033892 0.000024331 -0.000163289 7 1 -0.000009280 0.000008666 -0.000021228 8 1 0.000057973 -0.000045737 0.000290694 9 6 0.000027768 0.000044205 -0.000098775 10 1 0.000005301 0.000011120 -0.000016164 11 1 -0.000008481 -0.000001110 -0.000010924 12 6 0.000185617 0.000049105 -0.000137993 13 6 -0.000538089 -0.000028291 0.000537280 14 1 0.000040550 0.000038872 0.000042053 15 1 -0.000001441 -0.000017800 0.000017675 16 1 -0.000055410 -0.000063788 -0.000247637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941261 RMS 0.000265327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022528 Magnitude of corrector gradient = 0.0007500485 Magnitude of analytic gradient = 0.0018382398 Magnitude of difference = 0.0015932866 Angle between gradients (degrees)= 59.4136 Pt 43 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 0.723805 -1.102915 -0.281533 2 1 0 1.198140 -2.044437 -0.019655 3 1 0 0.689842 -1.042694 -1.363955 4 6 0 1.533545 0.038411 0.279256 5 6 0 1.968681 1.069259 -0.413262 6 1 0 1.739104 -0.019566 1.334622 7 1 0 2.529926 1.862056 0.043439 8 1 0 1.776620 1.166354 -1.465475 9 6 0 -0.725387 -1.102744 0.281951 10 1 0 -1.199935 -2.044167 0.020182 11 1 0 -0.691319 -1.042418 1.364365 12 6 0 -1.534639 0.038901 -0.278951 13 6 0 -1.966409 1.071253 0.412594 14 1 0 -1.741290 -0.019858 -1.334253 15 1 0 -2.526827 1.864512 -0.044282 16 1 0 -1.772925 1.169152 1.464535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086295 0.000000 3 H 1.084628 1.751856 0.000000 4 C 1.507577 2.130751 2.140272 0.000000 5 C 2.507072 3.231682 2.645674 1.315893 0.000000 6 H 2.194637 2.495358 3.070840 1.076759 2.072038 7 H 3.486938 4.127751 3.715406 2.091427 1.073358 8 H 2.767620 3.568503 2.463998 2.091752 1.073996 9 C 1.554887 2.162801 2.171517 2.530813 3.529720 10 H 2.162814 2.398406 2.547556 3.446182 4.463343 11 H 2.171455 2.547471 3.057995 2.701050 3.833372 12 C 2.530676 3.446101 2.700998 3.118549 3.654166 13 C 3.527899 4.461920 3.831522 3.651605 4.020818 14 H 2.891008 3.803595 2.637703 3.651213 3.974706 15 H 4.407780 5.399618 4.532145 4.463849 4.580193 16 H 3.800619 4.621385 4.354060 3.690015 4.187567 6 7 8 9 10 6 H 0.000000 7 H 2.415172 0.000000 8 H 3.041110 1.824361 0.000000 9 C 2.890520 4.409534 3.802939 0.000000 10 H 3.803251 5.401017 4.623257 1.086277 0.000000 11 H 2.637056 4.534009 4.356305 1.084629 1.751862 12 C 3.650264 4.466376 3.693700 1.507599 2.130887 13 C 3.971253 4.580248 4.188848 2.506684 3.232230 14 H 4.385890 4.866510 3.714837 2.194725 2.495072 15 H 4.863054 5.057514 4.585507 3.486578 4.128265 16 H 3.710024 4.584120 4.602634 2.767192 3.569299 11 12 13 14 15 11 H 0.000000 12 C 2.140311 0.000000 13 C 2.645625 1.315450 0.000000 14 H 3.070930 1.076949 2.071877 0.000000 15 H 3.715323 2.091020 1.073343 2.414942 0.000000 16 H 2.463930 2.091409 1.074059 3.041046 1.824397 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3162960 2.3982466 1.8730032 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9904765018 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) = -231.691275569 A.U. after 8 cycles Convg = 0.8755D-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 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 0.000038750 0.000066038 0.000066397 2 1 0.000004493 0.000007734 0.000021444 3 1 0.000006341 -0.000010519 0.000004570 4 6 0.000328857 0.000664479 -0.000545668 5 6 0.000034346 -0.000725493 0.000484182 6 1 -0.000036530 0.000045984 0.000167197 7 1 0.000054612 -0.000022009 -0.000014465 8 1 0.000067487 -0.000034114 -0.000303347 9 6 -0.000056428 0.000058434 -0.000070291 10 1 -0.000007928 0.000005865 -0.000019904 11 1 -0.000011626 -0.000010451 -0.000001394 12 6 -0.000030248 0.000248385 0.000084971 13 6 -0.000300503 -0.000318872 -0.000125230 14 1 0.000027126 0.000035854 -0.000028301 15 1 -0.000054095 0.000004116 0.000021335 16 1 -0.000064654 -0.000015431 0.000258504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725493 RMS 0.000210180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016901 Magnitude of corrector gradient = 0.0007514308 Magnitude of analytic gradient = 0.0014561670 Magnitude of difference = 0.0014076412 Angle between gradients (degrees)= 71.2452 Pt 43 Step number 17 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13601 NET REACTION COORDINATE UP TO THIS POINT = 6.08082 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 17 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 0.725048 -1.101824 -0.279877 2 1 0 1.199147 -2.042321 -0.013729 3 1 0 0.693560 -1.045326 -1.362625 4 6 0 1.533263 0.041854 0.278767 5 6 0 1.976633 1.064659 -0.416954 6 1 0 1.726630 -0.007097 1.337665 7 1 0 2.536390 1.859407 0.038276 8 1 0 1.798696 1.152559 -1.474277 9 6 0 -0.725651 -1.101285 0.280054 10 1 0 -1.200406 -2.041594 0.014244 11 1 0 -0.694388 -1.044343 1.362803 12 6 0 -1.532950 0.042575 -0.279162 13 6 0 -1.976461 1.066762 0.417208 14 1 0 -1.728782 -0.007459 -1.336709 15 1 0 -2.535988 1.861776 -0.038021 16 1 0 -1.795884 1.155638 1.473048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086343 0.000000 3 H 1.084678 1.751896 0.000000 4 C 1.507745 2.130956 2.140381 0.000000 5 C 2.505774 3.228064 2.644354 1.314053 0.000000 6 H 2.195002 2.499328 3.071924 1.077521 2.071195 7 H 3.485838 4.124852 3.714300 2.089880 1.073400 8 H 2.767951 3.563694 2.462619 2.092196 1.075788 9 C 1.555008 2.162569 2.171563 2.531691 3.532629 10 H 2.162648 2.399716 2.544685 3.447270 4.464113 11 H 2.171750 2.544852 3.058489 2.705066 3.840543 12 C 2.531443 3.446970 2.704582 3.116560 3.657979 13 C 3.533672 4.465041 3.841579 3.658929 4.040146 14 H 2.887181 3.803119 2.635447 3.640486 3.965538 15 H 4.413136 5.403128 4.542664 4.468923 4.598122 16 H 3.811034 4.626841 4.368365 3.708105 4.220458 6 7 8 9 10 6 H 0.000000 7 H 2.414117 0.000000 8 H 3.042534 1.825279 0.000000 9 C 2.886082 4.411923 3.811800 0.000000 10 H 3.802388 5.402039 4.627409 1.086383 0.000000 11 H 2.633978 4.541372 4.369310 1.084695 1.751905 12 C 3.638881 4.467792 3.709478 1.507604 2.130829 13 C 3.964000 4.597575 4.223374 2.506744 3.229011 14 H 4.369457 4.854634 3.715867 2.194688 2.498392 15 H 4.853361 5.072952 4.621180 3.486864 4.125870 16 H 3.711925 4.617624 4.648413 2.768092 3.564407 11 12 13 14 15 11 H 0.000000 12 C 2.140239 0.000000 13 C 2.644735 1.315519 0.000000 14 H 3.071232 1.076690 2.071599 0.000000 15 H 3.714744 2.091345 1.073476 2.414997 0.000000 16 H 2.462796 2.092434 1.074851 3.041716 1.824751 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3356827 2.3859390 1.8684595 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9205340104 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) = -231.691306909 A.U. after 10 cycles Convg = 0.4213D-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 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 0.000026616 -0.000032962 0.000110658 2 1 -0.000004549 0.000008219 0.000011044 3 1 0.000032559 0.000003423 0.000020353 4 6 -0.000980151 -0.001105241 0.001250288 5 6 0.001230350 0.001124844 -0.002081246 6 1 -0.000052665 0.000023601 -0.000372794 7 1 -0.000039707 0.000038963 -0.000025457 8 1 0.000056814 -0.000098304 0.001012463 9 6 0.000063196 0.000035975 -0.000088597 10 1 0.000024508 0.000035031 -0.000012733 11 1 -0.000003234 -0.000000232 -0.000040545 12 6 -0.000001093 0.000370210 0.000352507 13 6 -0.000387237 -0.000269364 0.000394843 14 1 0.000047437 0.000028506 -0.000218311 15 1 0.000025147 -0.000081555 0.000013777 16 1 -0.000037991 -0.000081115 -0.000326250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081246 RMS 0.000518110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.724458 -1.101835 -0.279720 2 1 0 1.198924 -2.042205 -0.013789 3 1 0 0.693433 -1.044907 -1.362428 4 6 0 1.532084 0.041704 0.279474 5 6 0 1.978178 1.065024 -0.417835 6 1 0 1.727654 -0.008120 1.336990 7 1 0 2.538126 1.859539 0.037428 8 1 0 1.796038 1.153799 -1.472078 9 6 0 -0.725876 -1.101548 0.280058 10 1 0 -1.200641 -2.041777 0.014296 11 1 0 -0.694523 -1.044548 1.362750 12 6 0 -1.533278 0.042389 -0.279008 13 6 0 -1.975974 1.066859 0.417128 14 1 0 -1.728911 -0.007838 -1.337083 15 1 0 -2.535381 1.861744 -0.038204 16 1 0 -1.793658 1.156126 1.471868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086339 0.000000 3 H 1.084647 1.751842 0.000000 4 C 1.507528 2.130651 2.140071 0.000000 5 C 2.507223 3.228833 2.644738 1.316216 0.000000 6 H 2.194623 2.498333 3.071059 1.076601 2.072151 7 H 3.487078 4.125493 3.714606 2.091706 1.073341 8 H 2.767289 3.563368 2.462127 2.091498 1.073539 9 C 1.554613 2.162415 2.171499 2.530891 3.534544 10 H 2.162393 2.399730 2.544923 3.446592 4.465853 11 H 2.171289 2.544665 3.058270 2.703924 3.842409 12 C 2.531130 3.446854 2.704487 3.115822 3.659970 13 C 3.532869 4.464521 3.840848 3.657371 4.041347 14 H 2.886844 3.802891 2.635129 3.640028 3.967186 15 H 4.412219 5.402448 4.541743 4.467408 4.599032 16 H 3.808853 4.625154 4.366166 3.704632 4.219718 6 7 8 9 10 6 H 0.000000 7 H 2.415342 0.000000 8 H 3.040657 1.824109 0.000000 9 C 2.886608 4.413686 3.810069 0.000000 10 H 3.802657 5.403627 4.626132 1.086306 0.000000 11 H 2.634728 4.543151 4.367135 1.084644 1.751842 12 C 3.639736 4.469731 3.707154 1.507662 2.130827 13 C 3.964668 4.598871 4.219566 2.506696 3.229092 14 H 4.370185 4.856335 3.713878 2.194864 2.498440 15 H 4.853969 5.074071 4.617182 3.486646 4.125744 16 H 3.711240 4.617008 4.642493 2.767248 3.564095 11 12 13 14 15 11 H 0.000000 12 C 2.140166 0.000000 13 C 2.644685 1.315342 0.000000 14 H 3.071453 1.077180 2.072021 0.000000 15 H 3.714561 2.090992 1.073362 2.415122 0.000000 16 H 2.462310 2.091357 1.074097 3.041251 1.824381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3344500 2.3858952 1.8682657 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9136573724 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) = -231.691309708 A.U. after 9 cycles Convg = 0.4325D-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 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 0.000009726 0.000090419 0.000076941 2 1 -0.000000520 0.000006693 0.000019716 3 1 -0.000005880 -0.000011888 0.000005249 4 6 0.000567444 0.000998967 -0.000870817 5 6 -0.000170719 -0.001059380 0.001043574 6 1 -0.000031387 0.000031886 0.000275796 7 1 0.000063680 -0.000028386 -0.000011228 8 1 0.000056563 0.000001719 -0.000653257 9 6 -0.000099256 0.000050457 -0.000073273 10 1 -0.000015737 -0.000006074 -0.000016253 11 1 -0.000014963 -0.000014835 0.000005700 12 6 0.000097301 0.000144265 -0.000177624 13 6 -0.000405359 -0.000225064 -0.000024596 14 1 0.000022028 0.000032662 0.000142118 15 1 -0.000017111 0.000000362 0.000016005 16 1 -0.000055810 -0.000011801 0.000241948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059380 RMS 0.000329989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055931 Magnitude of corrector gradient = 0.0009158729 Magnitude of analytic gradient = 0.0022862290 Magnitude of difference = 0.0023667316 Angle between gradients (degrees)= 83.6352 Pt 44 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 0.724957 -1.101837 -0.279829 2 1 0 1.199089 -2.042295 -0.013668 3 1 0 0.693647 -1.045264 -1.362551 4 6 0 1.533000 0.041815 0.278940 5 6 0 1.976898 1.064840 -0.417073 6 1 0 1.726643 -0.007312 1.337622 7 1 0 2.536676 1.859564 0.038154 8 1 0 1.797904 1.152877 -1.473505 9 6 0 -0.725690 -1.101360 0.279984 10 1 0 -1.200401 -2.041604 0.014064 11 1 0 -0.694468 -1.044520 1.362694 12 6 0 -1.532956 0.042563 -0.279143 13 6 0 -1.976252 1.066694 0.417157 14 1 0 -1.728555 -0.007422 -1.336909 15 1 0 -2.535602 1.861639 -0.038179 16 1 0 -1.795446 1.155514 1.472803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086325 0.000000 3 H 1.084650 1.751864 0.000000 4 C 1.507679 2.130876 2.140268 0.000000 5 C 2.506129 3.228314 2.644467 1.314557 0.000000 6 H 2.194882 2.499090 3.071703 1.077367 2.071496 7 H 3.486164 4.125086 3.714399 2.090348 1.073392 8 H 2.767637 3.563542 2.462422 2.091816 1.075099 9 C 1.554917 2.162490 2.171539 2.531507 3.533029 10 H 2.162530 2.399650 2.544636 3.447067 4.464426 11 H 2.171621 2.544697 3.058402 2.704859 3.840985 12 C 2.531369 3.446909 2.704607 3.116335 3.658299 13 C 3.533391 4.464775 3.841365 3.658460 4.040216 14 H 2.887021 3.802996 2.635306 3.640210 3.965631 15 H 4.412691 5.402705 4.542257 4.468316 4.597947 16 H 3.810484 4.626318 4.367864 3.707315 4.220241 6 7 8 9 10 6 H 0.000000 7 H 2.414540 0.000000 8 H 3.041966 1.824912 0.000000 9 C 2.886082 4.412322 3.811146 0.000000 10 H 3.802332 5.402355 4.626813 1.086335 0.000000 11 H 2.634047 4.541850 4.368581 1.084651 1.751842 12 C 3.638874 4.468118 3.708628 1.507602 2.130802 13 C 3.963859 4.597696 4.222118 2.506627 3.228923 14 H 4.369383 4.854754 3.714952 2.194717 2.498394 15 H 4.853096 5.072854 4.619716 3.486599 4.125627 16 H 3.711543 4.617487 4.646816 2.767793 3.564206 11 12 13 14 15 11 H 0.000000 12 C 2.140197 0.000000 13 C 2.644662 1.315367 0.000000 14 H 3.071281 1.076859 2.071672 0.000000 15 H 3.714564 2.091029 1.073378 2.414832 0.000000 16 H 2.462606 2.092099 1.074695 3.041607 1.824694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3354227 2.3861132 1.8685166 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9237095405 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) = -231.691309965 A.U. after 9 cycles Convg = 0.3558D-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 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 0.000018555 0.000004014 0.000101943 2 1 0.000005366 -0.000000128 0.000013719 3 1 0.000020777 -0.000002974 0.000001051 4 6 -0.000633799 -0.000597969 0.000834243 5 6 0.000920248 0.000585800 -0.001250316 6 1 -0.000034610 0.000026386 -0.000266999 7 1 -0.000025043 0.000019424 -0.000019694 8 1 0.000050856 -0.000056196 0.000503047 9 6 0.000035215 0.000041316 -0.000101676 10 1 0.000003628 0.000007007 -0.000017157 11 1 -0.000005088 -0.000000669 -0.000006322 12 6 0.000084234 0.000200166 0.000114402 13 6 -0.000422934 -0.000192256 0.000388418 14 1 0.000043473 0.000033623 -0.000095811 15 1 -0.000014868 -0.000011889 0.000011016 16 1 -0.000046011 -0.000055654 -0.000209865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250316 RMS 0.000324549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037048 Magnitude of corrector gradient = 0.0007180086 Magnitude of analytic gradient = 0.0022485388 Magnitude of difference = 0.0020318173 Angle between gradients (degrees)= 63.4517 Pt 44 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 0.724596 -1.101844 -0.279764 2 1 0 1.199016 -2.042246 -0.013841 3 1 0 0.693487 -1.044948 -1.362480 4 6 0 1.532259 0.041734 0.279389 5 6 0 1.977854 1.065063 -0.417629 6 1 0 1.727593 -0.008050 1.337016 7 1 0 2.537574 1.859670 0.037736 8 1 0 1.796397 1.153764 -1.472370 9 6 0 -0.725777 -1.101515 0.280026 10 1 0 -1.200573 -2.041754 0.014273 11 1 0 -0.694436 -1.044524 1.362730 12 6 0 -1.533115 0.042430 -0.279062 13 6 0 -1.976090 1.066801 0.417139 14 1 0 -1.728884 -0.007829 -1.336977 15 1 0 -2.535451 1.861680 -0.038260 16 1 0 -1.793904 1.156095 1.471945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086345 0.000000 3 H 1.084656 1.751854 0.000000 4 C 1.507561 2.130729 2.140129 0.000000 5 C 2.507020 3.228777 2.644710 1.315899 0.000000 6 H 2.194622 2.498432 3.071126 1.076666 2.071951 7 H 3.486870 4.125451 3.714576 2.091399 1.073334 8 H 2.767460 3.563517 2.462280 2.091660 1.073906 9 C 1.554654 2.162444 2.171482 2.530957 3.534177 10 H 2.162444 2.399754 2.544903 3.446676 4.465562 11 H 2.171342 2.544712 3.058284 2.704026 3.842027 12 C 2.531131 3.446848 2.704430 3.115828 3.659492 13 C 3.533044 4.464663 3.840986 3.657629 4.041103 14 H 2.886890 3.802913 2.635176 3.640075 3.966889 15 H 4.412336 5.402544 4.541816 4.467591 4.598744 16 H 3.809149 4.625420 4.366425 3.705043 4.219589 6 7 8 9 10 6 H 0.000000 7 H 2.415073 0.000000 8 H 3.040920 1.824299 0.000000 9 C 2.886506 4.413251 3.810320 0.000000 10 H 3.802598 5.403277 4.626367 1.086326 0.000000 11 H 2.634609 4.542670 4.367438 1.084656 1.751850 12 C 3.639570 4.469142 3.707384 1.507642 2.130834 13 C 3.964687 4.598451 4.220126 2.506726 3.229062 14 H 4.370066 4.855930 3.714194 2.194783 2.498368 15 H 4.853948 5.073595 4.617653 3.486653 4.125707 16 H 3.711385 4.616673 4.643194 2.767375 3.564139 11 12 13 14 15 11 H 0.000000 12 C 2.140172 0.000000 13 C 2.644707 1.315393 0.000000 14 H 3.071358 1.077050 2.071923 0.000000 15 H 3.714584 2.091013 1.073362 2.415012 0.000000 16 H 2.462414 2.091479 1.074142 3.041215 1.824407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3345221 2.3860125 1.8683410 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9162862377 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) = -231.691310799 A.U. after 8 cycles Convg = 0.8412D-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 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 0.000021580 0.000066499 0.000073500 2 1 -0.000001761 0.000011488 0.000019351 3 1 0.000002104 -0.000009084 0.000009941 4 6 0.000341372 0.000685598 -0.000617007 5 6 0.000019250 -0.000742197 0.000560628 6 1 -0.000033995 0.000033862 0.000232652 7 1 0.000063758 -0.000012160 -0.000013342 8 1 0.000055559 -0.000015739 -0.000377959 9 6 -0.000073456 0.000046442 -0.000064920 10 1 -0.000007352 0.000006346 -0.000017303 11 1 -0.000013499 -0.000012457 -0.000003722 12 6 0.000040178 0.000186479 -0.000039258 13 6 -0.000357144 -0.000255279 -0.000033842 14 1 0.000026994 0.000034760 0.000045497 15 1 -0.000026632 -0.000004132 0.000018479 16 1 -0.000056957 -0.000020426 0.000207304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742197 RMS 0.000221116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000021247 Magnitude of corrector gradient = 0.0007943773 Magnitude of analytic gradient = 0.0015319332 Magnitude of difference = 0.0015184389 Angle between gradients (degrees)= 73.9673 Pt 44 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14314 NET REACTION COORDINATE UP TO THIS POINT = 6.22396 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725855 -1.100883 -0.278056 2 1 0 1.199938 -2.040236 -0.007767 3 1 0 0.697440 -1.047716 -1.361054 4 6 0 1.531799 0.045007 0.279044 5 6 0 1.986152 1.060705 -0.421504 6 1 0 1.715282 0.003910 1.340001 7 1 0 2.544208 1.857328 0.032497 8 1 0 1.817160 1.140638 -1.480073 9 6 0 -0.725934 -1.099956 0.278026 10 1 0 -1.201049 -2.039007 0.008293 11 1 0 -0.697420 -1.046307 1.361036 12 6 0 -1.531239 0.046265 -0.279359 13 6 0 -1.986336 1.062211 0.421811 14 1 0 -1.716056 0.004702 -1.339635 15 1 0 -2.544481 1.858759 -0.032157 16 1 0 -1.816394 1.142503 1.480007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086367 0.000000 3 H 1.084675 1.751852 0.000000 4 C 1.507637 2.130875 2.140121 0.000000 5 C 2.506270 3.225701 2.643666 1.314856 0.000000 6 H 2.194912 2.502117 3.072070 1.077490 2.071977 7 H 3.486239 4.123068 3.713733 2.090518 1.073383 8 H 2.767708 3.559017 2.461062 2.091968 1.074949 9 C 1.554645 2.162125 2.171476 2.531462 3.537402 10 H 2.162182 2.401040 2.542052 3.447445 4.466675 11 H 2.171477 2.541945 3.058662 2.707598 3.849482 12 C 2.531882 3.447691 2.708112 3.113522 3.663514 13 C 3.539036 4.467892 3.851371 3.665019 4.061015 14 H 2.883089 3.802454 2.633060 3.629092 3.957834 15 H 4.417585 5.405870 4.552320 4.472427 4.616830 16 H 3.819241 4.630503 4.380417 3.722527 4.252269 6 7 8 9 10 6 H 0.000000 7 H 2.414921 0.000000 8 H 3.042260 1.824860 0.000000 9 C 2.881986 4.415840 3.818180 0.000000 10 H 3.801570 5.404531 4.629790 1.086419 0.000000 11 H 2.631449 4.550194 4.379240 1.084713 1.751859 12 C 3.628225 4.470623 3.721713 1.507653 2.130757 13 C 3.957910 4.616233 4.253222 2.506842 3.225713 14 H 4.353680 4.844050 3.713985 2.194867 2.501777 15 H 4.844467 5.089100 4.651459 3.486736 4.122988 16 H 3.713318 4.649850 4.686661 2.768119 3.559017 11 12 13 14 15 11 H 0.000000 12 C 2.140062 0.000000 13 C 2.643728 1.315637 0.000000 14 H 3.071786 1.077065 2.072214 0.000000 15 H 3.713763 2.091149 1.073360 2.415226 0.000000 16 H 2.461128 2.092468 1.074758 3.042210 1.824767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3536211 2.3737117 1.8636749 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8384892538 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) = -231.691344876 A.U. after 9 cycles Convg = 0.8525D-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 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 -0.000012306 0.000018966 0.000093361 2 1 0.000002974 0.000003807 0.000015731 3 1 0.000017473 -0.000001380 0.000004454 4 6 -0.000452988 -0.000307543 0.000680849 5 6 0.000745312 0.000306833 -0.000865710 6 1 -0.000030303 0.000048677 -0.000367022 7 1 -0.000006193 0.000011938 -0.000032120 8 1 0.000053440 -0.000060270 0.000386855 9 6 0.000000270 0.000004754 -0.000073194 10 1 0.000013412 0.000027130 -0.000011647 11 1 -0.000009171 -0.000005245 -0.000033508 12 6 -0.000050538 0.000393802 0.000204116 13 6 -0.000236143 -0.000421748 0.000168239 14 1 0.000057812 0.000069616 0.000062492 15 1 -0.000029237 -0.000007241 0.000018873 16 1 -0.000063815 -0.000082095 -0.000251770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865710 RMS 0.000251001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.725383 -1.100670 -0.277976 2 1 0 1.199810 -2.039977 -0.008015 3 1 0 0.697051 -1.047148 -1.360975 4 6 0 1.531284 0.045107 0.279325 5 6 0 1.987163 1.060845 -0.421971 6 1 0 1.716671 0.003483 1.338957 7 1 0 2.545867 1.857179 0.031736 8 1 0 1.816483 1.141161 -1.479324 9 6 0 -0.726180 -1.100166 0.278103 10 1 0 -1.201174 -2.039191 0.008305 11 1 0 -0.697603 -1.046605 1.361071 12 6 0 -1.531726 0.046060 -0.279032 13 6 0 -1.985957 1.062116 0.421661 14 1 0 -1.717068 0.004393 -1.339068 15 1 0 -2.544565 1.858527 -0.032036 16 1 0 -1.814953 1.142643 1.479093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086396 0.000000 3 H 1.084691 1.751849 0.000000 4 C 1.507603 2.130731 2.139989 0.000000 5 C 2.506984 3.225892 2.643814 1.315814 0.000000 6 H 2.194602 2.501441 3.071333 1.076532 2.071726 7 H 3.486969 4.123260 3.713877 2.091479 1.073382 8 H 2.767588 3.558746 2.460860 2.091775 1.074047 9 C 1.554432 2.162070 2.171399 2.531363 3.538687 10 H 2.162036 2.401040 2.542112 3.447329 4.467757 11 H 2.171241 2.541921 3.058528 2.707387 3.850786 12 C 2.531706 3.447650 2.707979 3.113486 3.665078 13 C 3.538150 4.467294 3.850366 3.664090 4.061700 14 H 2.883167 3.802542 2.633284 3.629414 3.959606 15 H 4.417002 5.405484 4.551605 4.471911 4.617890 16 H 3.817467 4.629186 4.378509 3.720394 4.251685 6 7 8 9 10 6 H 0.000000 7 H 2.415074 0.000000 8 H 3.040885 1.824277 0.000000 9 C 2.882876 4.417339 3.818014 0.000000 10 H 3.802233 5.405790 4.629679 1.086359 0.000000 11 H 2.632849 4.551834 4.378903 1.084668 1.751795 12 C 3.629295 4.472527 3.721620 1.507693 2.130750 13 C 3.958736 4.617532 4.251888 2.506614 3.225655 14 H 4.354582 4.846084 3.714552 2.194801 2.501558 15 H 4.845508 5.090832 4.650592 3.486629 4.122928 16 H 3.713448 4.649963 4.683969 2.767309 3.558653 11 12 13 14 15 11 H 0.000000 12 C 2.140004 0.000000 13 C 2.643681 1.315167 0.000000 14 H 3.071589 1.076924 2.071532 0.000000 15 H 3.713733 2.090906 1.073385 2.414726 0.000000 16 H 2.460734 2.091343 1.074192 3.040925 1.824372 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3540351 2.3734025 1.8634317 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8408501045 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) = -231.691345405 A.U. after 8 cycles Convg = 0.5652D-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 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 0.000021122 0.000076774 0.000049478 2 1 -0.000006931 0.000017626 0.000016655 3 1 0.000001207 -0.000010299 0.000018069 4 6 0.000255771 0.000616930 -0.000631589 5 6 0.000117837 -0.000625483 0.000379775 6 1 -0.000031172 0.000022681 0.000330508 7 1 0.000025271 -0.000045808 -0.000001064 8 1 0.000030299 -0.000021523 -0.000282631 9 6 -0.000068671 0.000054355 -0.000058834 10 1 -0.000009174 -0.000003225 -0.000018520 11 1 -0.000011934 -0.000011637 0.000005449 12 6 0.000174546 -0.000034428 -0.000138564 13 6 -0.000491717 -0.000021797 0.000186478 14 1 0.000031416 0.000008604 -0.000051237 15 1 0.000004077 -0.000013977 0.000012913 16 1 -0.000041946 -0.000008794 0.000183115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631589 RMS 0.000203001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016619 Magnitude of corrector gradient = 0.0007464975 Magnitude of analytic gradient = 0.0014064298 Magnitude of difference = 0.0013130410 Angle between gradients (degrees)= 67.2733 Pt 45 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 0.725688 -1.100721 -0.278067 2 1 0 1.199954 -2.040035 -0.007973 3 1 0 0.697193 -1.047391 -1.361052 4 6 0 1.531647 0.045162 0.279061 5 6 0 1.986378 1.060793 -0.421561 6 1 0 1.715312 0.003966 1.339914 7 1 0 2.544520 1.857279 0.032508 8 1 0 1.816803 1.140904 -1.479716 9 6 0 -0.726023 -1.100109 0.278059 10 1 0 -1.201023 -2.039137 0.008203 11 1 0 -0.697545 -1.046553 1.361039 12 6 0 -1.531204 0.046142 -0.279310 13 6 0 -1.986198 1.062075 0.421787 14 1 0 -1.715861 0.004631 -1.339649 15 1 0 -2.544143 1.858679 -0.032246 16 1 0 -1.816017 1.142358 1.479768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086365 0.000000 3 H 1.084671 1.751836 0.000000 4 C 1.507650 2.130834 2.140083 0.000000 5 C 2.506406 3.225624 2.643687 1.314974 0.000000 6 H 2.194892 2.502066 3.071992 1.077422 2.071993 7 H 3.486311 4.122930 3.713722 2.090566 1.073355 8 H 2.767558 3.558778 2.460943 2.091713 1.074647 9 C 1.554587 2.162096 2.171407 2.531545 3.537808 10 H 2.162127 2.401032 2.541976 3.447485 4.466966 11 H 2.171450 2.541988 3.058606 2.707733 3.849936 12 C 2.531573 3.447461 2.707718 3.113333 3.663760 13 C 3.538617 4.467588 3.850838 3.664658 4.061108 14 H 2.882694 3.802104 2.632497 3.628798 3.957895 15 H 4.417043 5.405444 4.551618 4.471893 4.616688 16 H 3.818593 4.630019 4.379666 3.721880 4.252047 6 7 8 9 10 6 H 0.000000 7 H 2.414884 0.000000 8 H 3.041915 1.824716 0.000000 9 C 2.882123 4.416207 3.818098 0.000000 10 H 3.801675 5.404788 4.629669 1.086380 0.000000 11 H 2.631713 4.550628 4.379133 1.084677 1.751821 12 C 3.628158 4.470903 3.721375 1.507604 2.130744 13 C 3.957743 4.616415 4.252616 2.506739 3.225688 14 H 4.353505 4.844168 3.713549 2.194814 2.501749 15 H 4.844145 5.089075 4.650615 3.486585 4.122932 16 H 3.712920 4.649726 4.685715 2.767824 3.558880 11 12 13 14 15 11 H 0.000000 12 C 2.140027 0.000000 13 C 2.643697 1.315552 0.000000 14 H 3.071753 1.077098 2.072179 0.000000 15 H 3.713696 2.091022 1.073325 2.415129 0.000000 16 H 2.460977 2.092167 1.074583 3.041967 1.824683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3538367 2.3738143 1.8637409 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8439827450 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) = -231.691345496 A.U. after 8 cycles Convg = 0.4454D-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 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 0.000015311 0.000018622 0.000087937 2 1 0.000008015 0.000001558 0.000015548 3 1 0.000016010 -0.000005985 0.000000053 4 6 -0.000360043 -0.000216290 0.000573760 5 6 0.000621057 0.000170905 -0.000572662 6 1 -0.000026531 0.000044289 -0.000317535 7 1 0.000015200 0.000021396 -0.000033490 8 1 0.000063538 -0.000041765 0.000160042 9 6 0.000021066 0.000032848 -0.000089184 10 1 0.000000427 0.000006997 -0.000018276 11 1 -0.000007416 -0.000004365 -0.000008124 12 6 -0.000050757 0.000319855 0.000109242 13 6 -0.000247067 -0.000364584 0.000106515 14 1 0.000049445 0.000064079 0.000085223 15 1 -0.000046341 0.000015749 0.000019763 16 1 -0.000071914 -0.000063309 -0.000118811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621057 RMS 0.000191818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000012436 Magnitude of corrector gradient = 0.0006682460 Magnitude of analytic gradient = 0.0013289512 Magnitude of difference = 0.0010906269 Angle between gradients (degrees)= 54.8246 Pt 45 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: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14427 NET REACTION COORDINATE UP TO THIS POINT = 6.36823 # OF POINTS ALONG THE PATH = 45 # 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 0.725576 -1.099375 -0.275984 2 1 0 1.200353 -2.037497 -0.002222 3 1 0 0.700058 -1.049020 -1.359252 4 6 0 1.529524 0.048573 0.279653 5 6 0 1.997439 1.056523 -0.426797 6 1 0 1.706155 0.014766 1.340500 7 1 0 2.555273 1.854394 0.025256 8 1 0 1.836439 1.128725 -1.486108 9 6 0 -0.726965 -1.099068 0.276394 10 1 0 -1.202113 -2.036901 0.002541 11 1 0 -0.701129 -1.048921 1.359628 12 6 0 -1.530575 0.049486 -0.278873 13 6 0 -1.995427 1.057664 0.425900 14 1 0 -1.705818 0.016055 -1.340885 15 1 0 -2.552883 1.855713 -0.026353 16 1 0 -1.834711 1.129899 1.485427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086477 0.000000 3 H 1.084737 1.751831 0.000000 4 C 1.507597 2.130609 2.139798 0.000000 5 C 2.507644 3.223130 2.643100 1.316807 0.000000 6 H 2.194509 2.504101 3.071243 1.075983 2.072063 7 H 3.487591 4.121090 3.713287 2.092336 1.073373 8 H 2.768185 3.554080 2.459681 2.092568 1.073906 9 C 1.554026 2.161673 2.171229 2.531567 3.544492 10 H 2.161601 2.402471 2.539418 3.447874 4.471100 11 H 2.171004 2.539203 3.058697 2.710470 3.860891 12 C 2.531819 3.448188 2.711025 3.110652 3.671905 13 C 3.542501 4.469487 3.858824 3.669459 4.082900 14 H 2.879214 3.801963 2.631151 3.618651 3.953763 15 H 4.420764 5.407813 4.560232 4.474980 4.637294 16 H 3.824566 4.632182 4.389184 3.733796 4.283382 6 7 8 9 10 6 H 0.000000 7 H 2.415596 0.000000 8 H 3.040986 1.824154 0.000000 9 C 2.879761 4.422567 3.826293 0.000000 10 H 3.802301 5.409311 4.633581 1.086412 0.000000 11 H 2.631884 4.562230 4.390855 1.084702 1.751792 12 C 3.619392 4.477091 3.736169 1.507742 2.130749 13 C 3.952953 4.637259 4.282992 2.506559 3.222563 14 H 4.339514 4.837637 3.715738 2.194821 2.504623 15 H 4.837022 5.108418 4.682473 3.486597 4.120419 16 H 3.715139 4.682837 4.723068 2.767156 3.553555 11 12 13 14 15 11 H 0.000000 12 C 2.139898 0.000000 13 C 2.642869 1.314996 0.000000 14 H 3.071863 1.076892 2.071316 0.000000 15 H 3.713062 2.090774 1.073393 2.414509 0.000000 16 H 2.459286 2.091063 1.074079 3.040609 1.824296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3730739 2.3608039 1.8583871 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7549380915 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) = -231.691374828 A.U. after 10 cycles Convg = 0.4026D-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 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 0.000052711 0.000091884 0.000017046 2 1 -0.000020757 0.000035771 0.000015586 3 1 -0.000006198 -0.000010214 0.000040198 4 6 0.000930171 0.001509901 -0.001786964 5 6 -0.000514631 -0.001497119 0.001213513 6 1 -0.000061670 0.000054584 0.000721697 7 1 0.000057034 -0.000088078 0.000020582 8 1 0.000032539 -0.000062391 -0.000387710 9 6 -0.000128590 0.000060973 -0.000031569 10 1 -0.000008089 0.000005320 -0.000015496 11 1 -0.000018476 -0.000011967 -0.000000185 12 6 0.000236162 -0.000224904 -0.000260000 13 6 -0.000551573 0.000155157 0.000229569 14 1 0.000033410 -0.000007555 -0.000077456 15 1 0.000013984 -0.000017923 0.000018895 16 1 -0.000046027 0.000006562 0.000282292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786964 RMS 0.000493575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726249 -1.099488 -0.276221 2 1 0 1.200538 -2.037636 -0.002060 3 1 0 0.700260 -1.049693 -1.359445 4 6 0 1.530898 0.048609 0.278616 5 6 0 1.995366 1.056264 -0.425756 6 1 0 1.703578 0.016081 1.342241 7 1 0 2.553084 1.854222 0.026409 8 1 0 1.836724 1.127683 -1.486506 9 6 0 -0.726666 -1.098848 0.276403 10 1 0 -1.201764 -2.036673 0.002384 11 1 0 -0.701045 -1.048736 1.359634 12 6 0 -1.529828 0.049632 -0.279236 13 6 0 -1.995868 1.057595 0.426165 14 1 0 -1.703645 0.016743 -1.341834 15 1 0 -2.552765 1.855850 -0.026279 16 1 0 -1.837185 1.128977 1.486869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086387 0.000000 3 H 1.084679 1.751801 0.000000 4 C 1.507790 2.130807 2.139970 0.000000 5 C 2.506050 3.222343 2.642750 1.314245 0.000000 6 H 2.195242 2.505584 3.072724 1.078042 2.071941 7 H 3.486161 4.120286 3.712987 2.090147 1.073425 8 H 2.767351 3.553528 2.459402 2.091312 1.074923 9 C 1.554464 2.161708 2.171298 2.532441 3.542174 10 H 2.161752 2.402306 2.538977 3.448499 4.468915 11 H 2.171582 2.539321 3.058930 2.711888 3.858663 12 C 2.531871 3.447958 2.710841 3.111149 3.669029 13 C 3.543483 4.469993 3.859815 3.671226 4.081142 14 H 2.878522 3.801282 2.629896 3.617892 3.949998 15 H 4.421361 5.408059 4.560886 4.476090 4.635129 16 H 3.826975 4.633801 4.391666 3.737787 4.283909 6 7 8 9 10 6 H 0.000000 7 H 2.414920 0.000000 8 H 3.042236 1.824814 0.000000 9 C 2.878396 4.420394 3.825736 0.000000 10 H 3.801319 5.407266 4.632747 1.086425 0.000000 11 H 2.629895 4.560046 4.390625 1.084692 1.751818 12 C 3.617351 4.474387 3.735421 1.507585 2.130635 13 C 3.950929 4.635449 4.283921 2.506700 3.222527 14 H 4.337445 4.834063 3.713398 2.194931 2.505059 15 H 4.834672 5.106121 4.682959 3.486617 4.120408 16 H 3.714358 4.683310 4.726369 2.767975 3.553701 11 12 13 14 15 11 H 0.000000 12 C 2.139905 0.000000 13 C 2.642832 1.315588 0.000000 14 H 3.072195 1.077222 2.072339 0.000000 15 H 3.712983 2.091126 1.073337 2.415369 0.000000 16 H 2.459560 2.092506 1.074881 3.042443 1.824833 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3737360 2.3615126 1.8589496 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7702714444 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) = -231.691375350 A.U. after 9 cycles Convg = 0.5644D-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 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 0.000046366 0.000003503 0.000101749 2 1 0.000016208 -0.000012834 0.000007339 3 1 0.000019641 -0.000010572 -0.000015199 4 6 -0.000944122 -0.000898381 0.001609938 5 6 0.001149637 0.000850346 -0.001317720 6 1 -0.000010570 0.000015761 -0.000762518 7 1 -0.000079830 0.000014843 -0.000033478 8 1 0.000051889 -0.000022927 0.000342979 9 6 0.000087630 0.000050801 -0.000120997 10 1 0.000010347 0.000002856 -0.000011171 11 1 0.000004077 0.000002033 -0.000010366 12 6 -0.000046198 0.000392201 0.000065492 13 6 -0.000288139 -0.000392378 0.000286418 14 1 0.000056095 0.000063056 0.000181084 15 1 -0.000012043 0.000013528 0.000009068 16 1 -0.000060984 -0.000071836 -0.000332619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609938 RMS 0.000443940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000084321 Magnitude of corrector gradient = 0.0008470014 Magnitude of analytic gradient = 0.0030757036 Magnitude of difference = 0.0029940689 Angle between gradients (degrees)= 76.5384 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725683 -1.099453 -0.275965 2 1 0 1.200408 -2.037496 -0.002026 3 1 0 0.700180 -1.049252 -1.359203 4 6 0 1.529378 0.048632 0.279651 5 6 0 1.996947 1.056363 -0.426652 6 1 0 1.705507 0.015122 1.340704 7 1 0 2.554382 1.854297 0.025567 8 1 0 1.836596 1.128189 -1.486325 9 6 0 -0.726917 -1.099079 0.276382 10 1 0 -1.202076 -2.036905 0.002533 11 1 0 -0.701114 -1.048879 1.359613 12 6 0 -1.530334 0.049501 -0.278991 13 6 0 -1.995326 1.057756 0.425907 14 1 0 -1.705420 0.016140 -1.340911 15 1 0 -2.552459 1.855931 -0.026431 16 1 0 -1.834859 1.129816 1.485466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086430 0.000000 3 H 1.084700 1.751794 0.000000 4 C 1.507558 2.130609 2.139803 0.000000 5 C 2.507262 3.222848 2.642890 1.316437 0.000000 6 H 2.194527 2.504254 3.071330 1.076094 2.071875 7 H 3.487076 4.120687 3.712984 2.091798 1.073283 8 H 2.767940 3.553793 2.459441 2.092486 1.074141 9 C 1.554070 2.161647 2.171227 2.531426 3.543955 10 H 2.161627 2.402488 2.539363 3.447767 4.470599 11 H 2.171042 2.539135 3.058690 2.710340 3.860352 12 C 2.531742 3.448074 2.710961 3.110292 3.671142 13 C 3.542607 4.469499 3.858996 3.669231 4.082291 14 H 2.879049 3.801824 2.631028 3.618175 3.952904 15 H 4.420721 5.407714 4.560266 4.474528 4.636440 16 H 3.824743 4.632207 4.389408 3.733770 4.283028 6 7 8 9 10 6 H 0.000000 7 H 2.415106 0.000000 8 H 3.041084 1.824354 0.000000 9 C 2.879394 4.421794 3.826154 0.000000 10 H 3.802046 5.408601 4.633362 1.086410 0.000000 11 H 2.631403 4.561400 4.390781 1.084700 1.751805 12 C 3.618737 4.476042 3.735966 1.507698 2.130750 13 C 3.952228 4.636227 4.283132 2.506622 3.222641 14 H 4.338834 4.836528 3.715330 2.194725 2.504633 15 H 4.836104 5.107106 4.682382 3.486600 4.120502 16 H 3.714524 4.682053 4.723465 2.767200 3.553537 11 12 13 14 15 11 H 0.000000 12 C 2.139875 0.000000 13 C 2.642858 1.315172 0.000000 14 H 3.071762 1.076774 2.071390 0.000000 15 H 3.713019 2.090865 1.073355 2.414573 0.000000 16 H 2.459254 2.091202 1.074061 3.040631 1.824287 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3729978 2.3613585 1.8587374 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7654128904 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) = -231.691376374 A.U. after 9 cycles Convg = 0.5183D-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 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 0.000016453 0.000075569 0.000067256 2 1 -0.000004110 0.000008235 0.000020141 3 1 -0.000000415 -0.000004497 0.000015699 4 6 0.000722565 0.001157736 -0.001479144 5 6 -0.000331650 -0.001190465 0.000801849 6 1 -0.000066659 0.000049937 0.000642688 7 1 0.000091942 -0.000009467 0.000012452 8 1 0.000042665 -0.000051173 -0.000210176 9 6 -0.000107745 0.000045881 -0.000045182 10 1 -0.000011435 0.000003588 -0.000014878 11 1 -0.000017819 -0.000013739 -0.000001373 12 6 0.000140703 -0.000041645 -0.000041372 13 6 -0.000449494 -0.000034659 0.000089758 14 1 0.000025876 0.000000324 -0.000159729 15 1 -0.000010910 -0.000002667 0.000011475 16 1 -0.000039965 0.000007043 0.000290535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479144 RMS 0.000383860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060246 Magnitude of corrector gradient = 0.0007474346 Magnitude of analytic gradient = 0.0026594570 Magnitude of difference = 0.0026739063 Angle between gradients (degrees)= 83.0421 Pt 46 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 0.726087 -1.099493 -0.276172 2 1 0 1.200491 -2.037622 -0.002060 3 1 0 0.700129 -1.049662 -1.359405 4 6 0 1.530631 0.048635 0.278689 5 6 0 1.995637 1.056225 -0.425878 6 1 0 1.703576 0.016019 1.342055 7 1 0 2.553379 1.854175 0.026288 8 1 0 1.836609 1.127748 -1.486271 9 6 0 -0.726769 -1.098906 0.276463 10 1 0 -1.201878 -2.036746 0.002510 11 1 0 -0.701082 -1.048768 1.359691 12 6 0 -1.529969 0.049603 -0.279134 13 6 0 -1.995634 1.057696 0.426044 14 1 0 -1.703815 0.016651 -1.341704 15 1 0 -2.552405 1.856009 -0.026475 16 1 0 -1.836759 1.129227 1.486591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086408 0.000000 3 H 1.084689 1.751802 0.000000 4 C 1.507766 2.130793 2.139940 0.000000 5 C 2.506250 3.222385 2.642834 1.314490 0.000000 6 H 2.195111 2.505430 3.072535 1.077832 2.071936 7 H 3.486349 4.120338 3.713078 2.090381 1.073431 8 H 2.767346 3.553462 2.459430 2.091218 1.074634 9 C 1.554412 2.161734 2.171297 2.532333 3.542509 10 H 2.161748 2.402374 2.539051 3.448433 4.469238 11 H 2.171505 2.539326 3.058902 2.711715 3.858957 12 C 2.531841 3.447998 2.710850 3.111018 3.669430 13 C 3.543209 4.469841 3.859524 3.670757 4.081178 14 H 2.878465 3.801273 2.629883 3.617780 3.950366 15 H 4.421069 5.407882 4.560549 4.475590 4.635068 16 H 3.826578 4.633562 4.391247 3.737113 4.283704 6 7 8 9 10 6 H 0.000000 7 H 2.415000 0.000000 8 H 3.041886 1.824634 0.000000 9 C 2.878389 4.420706 3.825719 0.000000 10 H 3.801301 5.407567 4.632807 1.086427 0.000000 11 H 2.629917 4.560324 4.390512 1.084692 1.751810 12 C 3.617346 4.474761 3.735428 1.507611 2.130686 13 C 3.950737 4.635482 4.283449 2.506656 3.222577 14 H 4.337381 4.834417 3.713494 2.194892 2.505053 15 H 4.834440 5.106056 4.682393 3.486580 4.120474 16 H 3.714040 4.683091 4.725626 2.767863 3.553724 11 12 13 14 15 11 H 0.000000 12 C 2.139911 0.000000 13 C 2.642868 1.315435 0.000000 14 H 3.072153 1.077202 2.072164 0.000000 15 H 3.713029 2.091008 1.073346 2.415196 0.000000 16 H 2.459579 2.092245 1.074764 3.042162 1.824755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3736083 2.3616029 1.8589576 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7723849232 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) = -231.691376716 A.U. after 9 cycles Convg = 0.4330D-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 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 0.000045888 0.000017844 0.000077236 2 1 0.000007621 0.000000790 0.000009856 3 1 0.000014509 -0.000012172 -0.000008650 4 6 -0.000741332 -0.000673043 0.001302528 5 6 0.000971363 0.000623448 -0.000945371 6 1 -0.000008109 0.000018463 -0.000610408 7 1 -0.000069109 -0.000005306 -0.000030080 8 1 0.000051850 -0.000017411 0.000128555 9 6 0.000053941 0.000047567 -0.000104358 10 1 0.000009096 0.000006454 -0.000013111 11 1 0.000000926 0.000000525 -0.000006851 12 6 0.000052758 0.000243559 -0.000058437 13 6 -0.000367208 -0.000253378 0.000325673 14 1 0.000045203 0.000051445 0.000163091 15 1 -0.000010906 0.000009112 0.000013589 16 1 -0.000056492 -0.000057897 -0.000243263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302528 RMS 0.000348112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049274 Magnitude of corrector gradient = 0.0007634170 Magnitude of analytic gradient = 0.0024117914 Magnitude of difference = 0.0022933627 Angle between gradients (degrees)= 71.9656 Pt 46 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 0.725727 -1.099467 -0.276004 2 1 0 1.200438 -2.037513 -0.002062 3 1 0 0.700143 -1.049303 -1.359243 4 6 0 1.529426 0.048660 0.279569 5 6 0 1.996736 1.056339 -0.426505 6 1 0 1.705153 0.015241 1.340864 7 1 0 2.553982 1.854334 0.025833 8 1 0 1.836715 1.128136 -1.486402 9 6 0 -0.726894 -1.099085 0.276392 10 1 0 -1.202055 -2.036916 0.002559 11 1 0 -0.701092 -1.048869 1.359621 12 6 0 -1.530210 0.049500 -0.279050 13 6 0 -1.995305 1.057825 0.425915 14 1 0 -1.705225 0.016098 -1.340986 15 1 0 -2.552174 1.856099 -0.026551 16 1 0 -1.834888 1.129945 1.485525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086428 0.000000 3 H 1.084702 1.751798 0.000000 4 C 1.507578 2.130649 2.139845 0.000000 5 C 2.507112 3.222757 2.642892 1.316182 0.000000 6 H 2.194564 2.504393 3.071462 1.076264 2.071835 7 H 3.486913 4.120598 3.712985 2.091544 1.073280 8 H 2.767954 3.553793 2.459513 2.092450 1.074310 9 C 1.554108 2.161665 2.171224 2.531465 3.543738 10 H 2.161655 2.402497 2.539339 3.447804 4.470412 11 H 2.171092 2.539175 3.058705 2.710405 3.860106 12 C 2.531677 3.448012 2.710841 3.110214 3.670806 13 C 3.542685 4.469570 3.859043 3.669273 4.082035 14 H 2.878924 3.801699 2.630819 3.618042 3.952580 15 H 4.420660 5.407671 4.560153 4.474372 4.635963 16 H 3.824920 4.632376 4.389557 3.733915 4.282828 6 7 8 9 10 6 H 0.000000 7 H 2.414971 0.000000 8 H 3.041262 1.824470 0.000000 9 C 2.879180 4.421495 3.826231 0.000000 10 H 3.801876 5.408344 4.633430 1.086411 0.000000 11 H 2.631102 4.561040 4.390860 1.084699 1.751803 12 C 3.618407 4.475601 3.735952 1.507673 2.130756 13 C 3.951899 4.635785 4.283255 2.506688 3.222716 14 H 4.338548 4.836130 3.715254 2.194692 2.504628 15 H 4.835640 5.106425 4.682247 3.486622 4.120587 16 H 3.714214 4.681626 4.723666 2.767350 3.553684 11 12 13 14 15 11 H 0.000000 12 C 2.139882 0.000000 13 C 2.642907 1.315297 0.000000 14 H 3.071761 1.076780 2.071541 0.000000 15 H 3.713061 2.090925 1.073345 2.414678 0.000000 16 H 2.459386 2.091390 1.074108 3.040827 1.824327 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3728088 2.3615626 1.8588473 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7674296372 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) = -231.691377263 A.U. after 9 cycles Convg = 0.3932D-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 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 0.000018686 0.000060644 0.000072560 2 1 -0.000001680 0.000007927 0.000019963 3 1 0.000004911 -0.000002754 0.000015374 4 6 0.000549518 0.000905727 -0.001177928 5 6 -0.000190709 -0.000946029 0.000510609 6 1 -0.000065298 0.000051210 0.000520359 7 1 0.000091756 0.000002740 0.000003871 8 1 0.000050724 -0.000054850 -0.000085744 9 6 -0.000083710 0.000045230 -0.000050060 10 1 -0.000010468 0.000004863 -0.000016752 11 1 -0.000016254 -0.000011486 -0.000002480 12 6 0.000062643 0.000074022 0.000064003 13 6 -0.000363311 -0.000141530 0.000011561 14 1 0.000026599 0.000014248 -0.000152552 15 1 -0.000027447 -0.000003102 0.000014020 16 1 -0.000045961 -0.000006860 0.000253195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177928 RMS 0.000298622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035991 Magnitude of corrector gradient = 0.0006918917 Magnitude of analytic gradient = 0.0020689107 Magnitude of difference = 0.0020501303 Angle between gradients (degrees)= 78.8001 Pt 46 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 0.726014 -1.099469 -0.276172 2 1 0 1.200474 -2.037592 -0.002116 3 1 0 0.700077 -1.049583 -1.359405 4 6 0 1.530493 0.048648 0.278750 5 6 0 1.995840 1.056226 -0.425958 6 1 0 1.703777 0.015911 1.341855 7 1 0 2.553559 1.854175 0.026231 8 1 0 1.836504 1.127870 -1.486134 9 6 0 -0.726802 -1.098931 0.276480 10 1 0 -1.201901 -2.036795 0.002593 11 1 0 -0.701041 -1.048764 1.359708 12 6 0 -1.530105 0.049565 -0.279057 13 6 0 -1.995512 1.057746 0.425985 14 1 0 -1.704187 0.016492 -1.341524 15 1 0 -2.552330 1.856070 -0.026503 16 1 0 -1.836369 1.129448 1.486411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086414 0.000000 3 H 1.084692 1.751797 0.000000 4 C 1.507746 2.130774 2.139919 0.000000 5 C 2.506375 3.222415 2.642870 1.314677 0.000000 6 H 2.195018 2.505284 3.072377 1.077632 2.071887 7 H 3.486456 4.120375 3.713111 2.090540 1.073427 8 H 2.767352 3.553448 2.459437 2.091215 1.074474 9 C 1.554381 2.161734 2.171299 2.532257 3.542725 10 H 2.161746 2.402380 2.539123 3.448378 4.469450 11 H 2.171442 2.539312 3.058874 2.711554 3.859113 12 C 2.531869 3.448041 2.710903 3.111014 3.669774 13 C 3.543064 4.469756 3.859360 3.670513 4.081263 14 H 2.878580 3.801359 2.630080 3.617938 3.950887 15 H 4.420982 5.407840 4.560438 4.475421 4.635209 16 H 3.826300 4.633387 4.390946 3.736620 4.283497 6 7 8 9 10 6 H 0.000000 7 H 2.414997 0.000000 8 H 3.041643 1.824536 0.000000 9 C 2.878474 4.420885 3.825701 0.000000 10 H 3.801341 5.407743 4.632852 1.086426 0.000000 11 H 2.630019 4.560442 4.390409 1.084696 1.751807 12 C 3.617524 4.475056 3.735483 1.507634 2.130714 13 C 3.950820 4.635531 4.283161 2.506637 3.222618 14 H 4.337596 4.834897 3.713835 2.194854 2.504981 15 H 4.834566 5.106161 4.682164 3.486600 4.120546 16 H 3.713960 4.682822 4.725042 2.767805 3.553781 11 12 13 14 15 11 H 0.000000 12 C 2.139913 0.000000 13 C 2.642892 1.315339 0.000000 14 H 3.072089 1.077142 2.071996 0.000000 15 H 3.713073 2.090977 1.073365 2.415093 0.000000 16 H 2.459600 2.092085 1.074695 3.041933 1.824688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3735773 2.3615804 1.8589175 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7726201369 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) = -231.691377457 A.U. after 9 cycles Convg = 0.3108D-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 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 0.000038285 0.000030501 0.000065730 2 1 0.000004866 0.000004429 0.000012125 3 1 0.000011496 -0.000012046 -0.000006440 4 6 -0.000586394 -0.000501098 0.001028867 5 6 0.000829841 0.000456056 -0.000701883 6 1 -0.000010426 0.000018910 -0.000465854 7 1 -0.000053530 -0.000016425 -0.000027750 8 1 0.000052898 -0.000016245 0.000010074 9 6 0.000032381 0.000049060 -0.000087995 10 1 0.000007562 0.000008527 -0.000014329 11 1 -0.000002226 -0.000001423 -0.000006703 12 6 0.000108493 0.000147335 -0.000108299 13 6 -0.000416339 -0.000153801 0.000361186 14 1 0.000040039 0.000042482 0.000116456 15 1 -0.000004439 -0.000004673 0.000013637 16 1 -0.000052508 -0.000051590 -0.000188822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028867 RMS 0.000278279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029252 Magnitude of corrector gradient = 0.0007130980 Magnitude of analytic gradient = 0.0019279723 Magnitude of difference = 0.0017762107 Angle between gradients (degrees)= 67.0842 Pt 46 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 0.725754 -1.099466 -0.276041 2 1 0 1.200447 -2.037524 -0.002117 3 1 0 0.700095 -1.049314 -1.359279 4 6 0 1.529504 0.048667 0.279488 5 6 0 1.996601 1.056329 -0.426411 6 1 0 1.704926 0.015297 1.341001 7 1 0 2.553779 1.854350 0.025984 8 1 0 1.836739 1.128145 -1.486436 9 6 0 -0.726878 -1.099075 0.276415 10 1 0 -1.202030 -2.036920 0.002615 11 1 0 -0.701062 -1.048832 1.359641 12 6 0 -1.530162 0.049486 -0.279078 13 6 0 -1.995304 1.057861 0.425928 14 1 0 -1.705130 0.016033 -1.341075 15 1 0 -2.552024 1.856174 -0.026629 16 1 0 -1.834831 1.130054 1.485556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086426 0.000000 3 H 1.084702 1.751800 0.000000 4 C 1.507593 2.130674 2.139869 0.000000 5 C 2.507013 3.222703 2.642896 1.316001 0.000000 6 H 2.194607 2.504504 3.071579 1.076427 2.071851 7 H 3.486821 4.120556 3.712998 2.091386 1.073287 8 H 2.767958 3.553805 2.459564 2.092404 1.074414 9 C 1.554139 2.161677 2.171226 2.531517 3.543595 10 H 2.161671 2.402481 2.539331 3.447841 4.470290 11 H 2.171135 2.539219 3.058721 2.710472 3.859932 12 C 2.531651 3.447977 2.710764 3.110234 3.670626 13 C 3.542735 4.469614 3.859057 3.669358 4.081885 14 H 2.878860 3.801616 2.630666 3.618031 3.952422 15 H 4.420616 5.407636 4.560055 4.474334 4.635684 16 H 3.824994 4.632454 4.389599 3.733998 4.282630 6 7 8 9 10 6 H 0.000000 7 H 2.414940 0.000000 8 H 3.041414 1.824536 0.000000 9 C 2.879034 4.421328 3.826262 0.000000 10 H 3.801745 5.408200 4.633468 1.086412 0.000000 11 H 2.630874 4.560821 4.390879 1.084698 1.751802 12 C 3.618234 4.475396 3.735940 1.507657 2.130754 13 C 3.951708 4.635569 4.283297 2.506717 3.222754 14 H 4.338435 4.835966 3.715207 2.194702 2.504642 15 H 4.835377 5.106075 4.682127 3.486616 4.120622 16 H 3.713955 4.681330 4.723681 2.767416 3.553769 11 12 13 14 15 11 H 0.000000 12 C 2.139885 0.000000 13 C 2.642922 1.315374 0.000000 14 H 3.071801 1.076834 2.071691 0.000000 15 H 3.713067 2.090946 1.073336 2.414770 0.000000 16 H 2.459436 2.091502 1.074139 3.041004 1.824368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3727298 2.3616536 1.8589002 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7681174119 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) = -231.691377740 A.U. after 8 cycles Convg = 0.9862D-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 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 0.000020020 0.000051141 0.000074425 2 1 0.000000022 0.000007677 0.000019593 3 1 0.000007881 -0.000002418 0.000014441 4 6 0.000420298 0.000729006 -0.000928639 5 6 -0.000083317 -0.000769194 0.000316192 6 1 -0.000062233 0.000052655 0.000402370 7 1 0.000084822 0.000005816 -0.000002087 8 1 0.000056717 -0.000058468 -0.000011027 9 6 -0.000064872 0.000043568 -0.000055921 10 1 -0.000009373 0.000005546 -0.000017366 11 1 -0.000014676 -0.000009858 -0.000003106 12 6 0.000016207 0.000142320 0.000096950 13 6 -0.000306072 -0.000206522 -0.000041592 14 1 0.000028332 0.000024721 -0.000110907 15 1 -0.000039357 -0.000000055 0.000018050 16 1 -0.000054400 -0.000015936 0.000228625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928639 RMS 0.000237605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022093 Magnitude of corrector gradient = 0.0006640651 Magnitude of analytic gradient = 0.0016461736 Magnitude of difference = 0.0015988576 Angle between gradients (degrees)= 74.2210 Pt 46 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 0.725964 -1.099447 -0.276173 2 1 0 1.200458 -2.037571 -0.002165 3 1 0 0.700041 -1.049512 -1.359405 4 6 0 1.530404 0.048652 0.278804 5 6 0 1.995980 1.056229 -0.426014 6 1 0 1.704003 0.015807 1.341684 7 1 0 2.553693 1.854168 0.026180 8 1 0 1.836422 1.127958 -1.486062 9 6 0 -0.726820 -1.098942 0.276489 10 1 0 -1.201909 -2.036825 0.002655 11 1 0 -0.701006 -1.048748 1.359717 12 6 0 -1.530208 0.049532 -0.279010 13 6 0 -1.995432 1.057777 0.425948 14 1 0 -1.704567 0.016336 -1.341352 15 1 0 -2.552342 1.856083 -0.026492 16 1 0 -1.836080 1.129616 1.486309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086417 0.000000 3 H 1.084693 1.751793 0.000000 4 C 1.507731 2.130759 2.139906 0.000000 5 C 2.506457 3.222437 2.642881 1.314816 0.000000 6 H 2.194951 2.505165 3.072251 1.077464 2.071831 7 H 3.486524 4.120398 3.713116 2.090653 1.073420 8 H 2.767360 3.553445 2.459427 2.091244 1.074386 9 C 1.554354 2.161729 2.171296 2.532200 3.542867 10 H 2.161739 2.402372 2.539175 3.448334 4.469589 11 H 2.171393 2.539303 3.058849 2.711430 3.859209 12 C 2.531891 3.448069 2.710934 3.111029 3.670020 13 C 3.542963 4.469695 3.859239 3.670355 4.081324 14 H 2.878725 3.801463 2.630303 3.618146 3.951362 15 H 4.420949 5.407831 4.560388 4.475358 4.635366 16 H 3.826112 4.633270 4.390740 3.736278 4.283346 6 7 8 9 10 6 H 0.000000 7 H 2.414973 0.000000 8 H 3.041473 1.824482 0.000000 9 C 2.878577 4.421004 3.825687 0.000000 10 H 3.801397 5.407858 4.632881 1.086425 0.000000 11 H 2.630146 4.560516 4.390336 1.084697 1.751804 12 C 3.617721 4.475276 3.735529 1.507648 2.130727 13 C 3.950961 4.635579 4.282968 2.506621 3.222641 14 H 4.337859 4.835343 3.714195 2.194822 2.504893 15 H 4.834768 5.106307 4.682068 3.486617 4.120588 16 H 3.713984 4.682634 4.724645 2.767778 3.553836 11 12 13 14 15 11 H 0.000000 12 C 2.139912 0.000000 13 C 2.642899 1.315279 0.000000 14 H 3.072021 1.077067 2.071847 0.000000 15 H 3.713093 2.090968 1.073379 2.415005 0.000000 16 H 2.459612 2.092006 1.074672 3.041768 1.824650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3735787 2.3615474 1.8588834 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7725595824 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) = -231.691377834 A.U. after 8 cycles Convg = 0.8933D-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 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 0.000033833 0.000038705 0.000059258 2 1 0.000003396 0.000006278 0.000013707 3 1 0.000009746 -0.000011511 -0.000004883 4 6 -0.000471088 -0.000372247 0.000806286 5 6 0.000724027 0.000330185 -0.000543522 6 1 -0.000013781 0.000018566 -0.000343829 7 1 -0.000040300 -0.000021774 -0.000025012 8 1 0.000053452 -0.000016035 -0.000054545 9 6 0.000017398 0.000050146 -0.000077377 10 1 0.000005992 0.000009079 -0.000015158 11 1 -0.000004457 -0.000002564 -0.000006459 12 6 0.000138444 0.000087526 -0.000111900 13 6 -0.000447662 -0.000088248 0.000401451 14 1 0.000038779 0.000035436 0.000059374 15 1 0.000001262 -0.000014887 0.000012065 16 1 -0.000049041 -0.000048655 -0.000169457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806286 RMS 0.000229652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000018182 Magnitude of corrector gradient = 0.0006848812 Magnitude of analytic gradient = 0.0015910742 Magnitude of difference = 0.0014050654 Angle between gradients (degrees)= 61.9045 Pt 46 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14130 NET REACTION COORDINATE UP TO THIS POINT = 6.50953 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 8 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 0.726126 -1.098176 -0.273954 2 1 0 1.201144 -2.034946 0.004019 3 1 0 0.703321 -1.051367 -1.357455 4 6 0 1.527513 0.052433 0.279872 5 6 0 2.006192 1.051758 -0.430801 6 1 0 1.692052 0.027717 1.343732 7 1 0 2.561736 1.851591 0.020259 8 1 0 1.857624 1.114729 -1.493603 9 6 0 -0.727688 -1.098066 0.274580 10 1 0 -1.202879 -2.034670 -0.003487 11 1 0 -0.704891 -1.051308 1.358049 12 6 0 -1.528535 0.052908 -0.279277 13 6 0 -2.004626 1.053580 0.430212 14 1 0 -1.692792 0.027817 -1.343506 15 1 0 -2.559269 1.853858 -0.021268 16 1 0 -1.854511 1.117387 1.491905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086485 0.000000 3 H 1.084751 1.751818 0.000000 4 C 1.507597 2.130672 2.139745 0.000000 5 C 2.507068 3.219458 2.641836 1.316374 0.000000 6 H 2.194894 2.508067 3.072202 1.076792 2.072755 7 H 3.486711 4.117845 3.712003 2.091408 1.073228 8 H 2.768535 3.548844 2.458236 2.093481 1.074982 9 C 1.553854 2.161328 2.171061 2.531720 3.548719 10 H 2.161304 2.404035 2.536477 3.448382 4.472893 11 H 2.171046 2.536515 3.058926 2.713732 3.869476 12 C 2.531505 3.448266 2.713499 3.106780 3.676270 13 C 3.547239 4.471866 3.867755 3.674357 4.102196 14 H 2.874537 3.800747 2.627963 3.606429 3.945120 15 H 4.424045 5.409634 4.568394 4.476338 4.653442 16 H 3.832318 4.635519 4.400551 3.747164 4.313484 6 7 8 9 10 6 H 0.000000 7 H 2.415460 0.000000 8 H 3.042940 1.824971 0.000000 9 C 2.874998 4.425547 3.834941 0.000000 10 H 3.801193 5.410723 4.637440 1.086442 0.000000 11 H 2.628656 4.570269 4.403422 1.084718 1.751792 12 C 3.606518 4.478315 3.750751 1.507599 2.130750 13 C 3.943645 4.653659 4.315296 2.506864 3.219965 14 H 4.321853 4.825662 3.716095 2.194821 2.507892 15 H 4.824080 5.121174 4.714131 3.486555 4.118344 16 H 3.713145 4.712540 4.763740 2.767642 3.549124 11 12 13 14 15 11 H 0.000000 12 C 2.139748 0.000000 13 C 2.642110 1.315819 0.000000 14 H 3.072273 1.077123 2.072560 0.000000 15 H 3.712307 2.091028 1.073270 2.415268 0.000000 16 H 2.458207 2.091999 1.074149 3.041853 1.824491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3913321 2.3499629 1.8543783 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6862171509 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) = -231.691408176 A.U. after 10 cycles Convg = 0.3920D-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 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 0.000025760 0.000000582 0.000086370 2 1 -0.000001133 0.000015299 0.000016706 3 1 0.000018915 -0.000002374 0.000038831 4 6 0.000647714 0.000983382 -0.001092191 5 6 -0.000336532 -0.001042855 0.000329597 6 1 -0.000097012 0.000120214 0.000116632 7 1 0.000124192 0.000047695 -0.000019130 8 1 0.000093705 -0.000131374 0.000418356 9 6 -0.000032571 0.000037698 -0.000067971 10 1 -0.000014466 0.000001703 -0.000018934 11 1 -0.000016402 -0.000007684 -0.000006677 12 6 -0.000270611 0.000514150 0.000300739 13 6 0.000010227 -0.000592904 -0.000478592 14 1 0.000032255 0.000075776 0.000118831 15 1 -0.000093645 0.000033647 0.000039802 16 1 -0.000090399 -0.000052954 0.000217629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092191 RMS 0.000331143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.726344 -1.098134 -0.274112 2 1 0 1.201019 -2.034960 0.004118 3 1 0 0.703306 -1.051787 -1.357578 4 6 0 1.529125 0.052302 0.278650 5 6 0 2.005580 1.051474 -0.430245 6 1 0 1.692808 0.028185 1.343054 7 1 0 2.563140 1.850888 0.019723 8 1 0 1.856438 1.114272 -1.492065 9 6 0 -0.727628 -1.097717 0.274702 10 1 0 -1.202778 -2.034386 -0.003329 11 1 0 -0.704700 -1.051027 1.358180 12 6 0 -1.529239 0.053068 -0.278788 13 6 0 -2.004745 1.053386 0.430044 14 1 0 -1.693601 0.028422 -1.342707 15 1 0 -2.561129 1.853354 -0.020319 16 1 0 -1.856751 1.116323 1.492949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086449 0.000000 3 H 1.084701 1.751731 0.000000 4 C 1.507815 2.130653 2.139680 0.000000 5 C 2.506318 3.219015 2.641887 1.314491 0.000000 6 H 2.194966 2.508221 3.072274 1.077186 2.071119 7 H 3.486673 4.117697 3.712339 2.090728 1.073502 8 H 2.766814 3.547647 2.457562 2.090538 1.074081 9 C 1.554102 2.161323 2.171180 2.532882 3.547731 10 H 2.161344 2.403808 2.536267 3.449213 4.471951 11 H 2.171287 2.536409 3.059056 2.715270 3.868409 12 C 2.532379 3.448797 2.714545 3.108751 3.676234 13 C 3.547354 4.471712 3.867931 3.676048 4.101561 14 H 2.875267 3.801356 2.629114 3.607677 3.945017 15 H 4.425288 5.410484 4.569973 4.479213 4.654662 16 H 3.833890 4.636503 4.402283 3.751109 4.315145 6 7 8 9 10 6 H 0.000000 7 H 2.414732 0.000000 8 H 3.040438 1.824153 0.000000 9 C 2.875334 4.425883 3.832983 0.000000 10 H 3.801496 5.410917 4.635643 1.086471 0.000000 11 H 2.629253 4.570706 4.401346 1.084725 1.751794 12 C 3.607296 4.479825 3.749801 1.507726 2.130709 13 C 3.944176 4.655099 4.313577 2.506472 3.219518 14 H 4.322161 4.826742 3.715394 2.194836 2.507992 15 H 4.825558 5.124426 4.714571 3.486773 4.118244 16 H 3.715627 4.716505 4.764251 2.767854 3.548732 11 12 13 14 15 11 H 0.000000 12 C 2.139755 0.000000 13 C 2.641989 1.314984 0.000000 14 H 3.072120 1.076822 2.071233 0.000000 15 H 3.712414 2.091085 1.073471 2.414890 0.000000 16 H 2.458209 2.092086 1.075002 3.041560 1.824648 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3944486 2.3492278 1.8539743 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7045501304 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) = -231.691408168 A.U. after 9 cycles Convg = 0.3264D-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 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 0.000046342 0.000078076 0.000037154 2 1 0.000000998 -0.000002927 0.000012869 3 1 0.000000251 -0.000018040 -0.000018816 4 6 -0.000659833 -0.000650407 0.000959309 5 6 0.000959429 0.000636935 -0.000662704 6 1 -0.000005498 -0.000042286 -0.000132431 7 1 -0.000120954 -0.000071415 -0.000001689 8 1 0.000021883 0.000031704 -0.000306134 9 6 -0.000004486 0.000075704 -0.000051771 10 1 0.000013480 0.000010222 -0.000010737 11 1 -0.000001868 -0.000005136 -0.000009647 12 6 0.000357780 -0.000143418 -0.000203626 13 6 -0.000740066 0.000214422 0.000932585 14 1 0.000040012 -0.000003599 -0.000125416 15 1 0.000090263 -0.000068073 -0.000020589 16 1 0.000002268 -0.000041761 -0.000398357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959429 RMS 0.000339797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050186 Magnitude of corrector gradient = 0.0007466731 Magnitude of analytic gradient = 0.0023541856 Magnitude of difference = 0.0022089000 Angle between gradients (degrees)= 69.6865 Pt 47 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 0.726225 -1.098321 -0.273991 2 1 0 1.201125 -2.035067 0.004159 3 1 0 0.703444 -1.051670 -1.357469 4 6 0 1.527503 0.052328 0.279800 5 6 0 2.005982 1.051672 -0.430702 6 1 0 1.691330 0.027891 1.343963 7 1 0 2.561151 1.851606 0.020529 8 1 0 1.857689 1.114378 -1.493456 9 6 0 -0.727587 -1.097946 0.274635 10 1 0 -1.202903 -2.034540 -0.003284 11 1 0 -0.704723 -1.051062 1.358096 12 6 0 -1.528455 0.053005 -0.279261 13 6 0 -2.004663 1.053637 0.430158 14 1 0 -1.692397 0.027995 -1.343653 15 1 0 -2.559268 1.853835 -0.021437 16 1 0 -1.854118 1.117443 1.491390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086459 0.000000 3 H 1.084721 1.751795 0.000000 4 C 1.507556 2.130662 2.139751 0.000000 5 C 2.506951 3.219450 2.641883 1.316223 0.000000 6 H 2.194893 2.508221 3.072312 1.076976 2.072817 7 H 3.486512 4.117787 3.712003 2.091183 1.073181 8 H 2.768274 3.548653 2.458158 2.093182 1.074880 9 C 1.553885 2.161315 2.171118 2.531519 3.548346 10 H 2.161324 2.404040 2.536535 3.448228 4.472621 11 H 2.171072 2.536468 3.058958 2.713490 3.869007 12 C 2.531632 3.448330 2.713708 3.106675 3.675938 13 C 3.547463 4.471984 3.868044 3.674428 4.101994 14 H 2.874456 3.800697 2.627912 3.606099 3.944541 15 H 4.424191 5.409693 4.568614 4.476368 4.653222 16 H 3.832016 4.635157 4.400246 3.746702 4.312672 6 7 8 9 10 6 H 0.000000 7 H 2.415367 0.000000 8 H 3.042872 1.824970 0.000000 9 C 2.874392 4.424955 3.834602 0.000000 10 H 3.800695 5.410249 4.637189 1.086449 0.000000 11 H 2.627815 4.569519 4.403003 1.084716 1.751789 12 C 3.605898 4.477691 3.750567 1.507608 2.130726 13 C 3.943038 4.653086 4.315291 2.506874 3.219864 14 H 4.321213 4.824855 3.715613 2.194871 2.508036 15 H 4.823481 5.120592 4.714143 3.486507 4.118194 16 H 3.712015 4.711372 4.763068 2.767221 3.548679 11 12 13 14 15 11 H 0.000000 12 C 2.139729 0.000000 13 C 2.642096 1.315793 0.000000 14 H 3.072346 1.077233 2.072644 0.000000 15 H 3.712261 2.090942 1.073240 2.415246 0.000000 16 H 2.457903 2.091480 1.073754 3.041466 1.824324 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3914720 2.3502050 1.8545216 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6936389874 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) = -231.691408257 A.U. after 9 cycles Convg = 0.3366D-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 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 0.000001103 0.000004658 0.000117923 2 1 0.000006096 0.000000398 0.000018769 3 1 0.000016130 0.000000974 0.000018300 4 6 0.000543222 0.000870317 -0.000834343 5 6 -0.000255614 -0.000959188 0.000292386 6 1 -0.000081648 0.000113159 -0.000017312 7 1 0.000139894 0.000085689 -0.000024894 8 1 0.000097999 -0.000104668 0.000342184 9 6 -0.000039796 0.000023884 -0.000082811 10 1 -0.000013962 0.000004445 -0.000015733 11 1 -0.000012011 -0.000011330 -0.000003969 12 6 -0.000241998 0.000487881 0.000163419 13 6 0.000030634 -0.000617558 -0.000737319 14 1 0.000017940 0.000063950 0.000199909 15 1 -0.000107697 0.000054289 0.000047987 16 1 -0.000100291 -0.000016900 0.000515504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959188 RMS 0.000310099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047611 Magnitude of corrector gradient = 0.0006726738 Magnitude of analytic gradient = 0.0021484265 Magnitude of difference = 0.0021813408 Angle between gradients (degrees)= 83.8435 Pt 47 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 0.726343 -1.098219 -0.274004 2 1 0 1.201040 -2.034992 0.004383 3 1 0 0.703442 -1.051968 -1.357479 4 6 0 1.528828 0.052350 0.278819 5 6 0 2.005473 1.051517 -0.430170 6 1 0 1.692520 0.028339 1.342979 7 1 0 2.562683 1.851124 0.019863 8 1 0 1.856706 1.114137 -1.492084 9 6 0 -0.727671 -1.097769 0.274641 10 1 0 -1.202847 -2.034371 -0.003501 11 1 0 -0.704840 -1.051144 1.358109 12 6 0 -1.529010 0.053137 -0.278934 13 6 0 -2.004524 1.053409 0.429884 14 1 0 -1.693420 0.028552 -1.342689 15 1 0 -2.560658 1.853482 -0.020552 16 1 0 -1.857185 1.116174 1.493227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086453 0.000000 3 H 1.084703 1.751744 0.000000 4 C 1.507782 2.130671 2.139685 0.000000 5 C 2.506377 3.219082 2.641938 1.314607 0.000000 6 H 2.194828 2.508132 3.072102 1.076944 2.070964 7 H 3.486708 4.117792 3.712383 2.090814 1.073492 8 H 2.766941 3.547722 2.457671 2.090693 1.074111 9 C 1.554081 2.161331 2.171174 2.532701 3.547712 10 H 2.161325 2.403900 2.536200 3.449081 4.471920 11 H 2.171243 2.536318 3.059033 2.715113 3.868453 12 C 2.532244 3.448728 2.714473 3.108289 3.675895 13 C 3.547195 4.471567 3.867862 3.675529 4.101191 14 H 2.875231 3.801410 2.629200 3.607317 3.944738 15 H 4.425059 5.410288 4.569832 4.478570 4.654083 16 H 3.834222 4.636727 4.402746 3.751212 4.315526 6 7 8 9 10 6 H 0.000000 7 H 2.414615 0.000000 8 H 3.040312 1.824154 0.000000 9 C 2.875202 4.425755 3.833125 0.000000 10 H 3.801439 5.410808 4.635715 1.086453 0.000000 11 H 2.629230 4.570642 4.401541 1.084711 1.751779 12 C 3.606865 4.479285 3.749738 1.507705 2.130712 13 C 3.943684 4.654444 4.313554 2.506396 3.219455 14 H 4.321737 4.826255 3.715402 2.194772 2.507934 15 H 4.824924 5.123501 4.714356 3.486669 4.118172 16 H 3.715692 4.716586 4.764984 2.768085 3.548843 11 12 13 14 15 11 H 0.000000 12 C 2.139767 0.000000 13 C 2.641954 1.314945 0.000000 14 H 3.072026 1.076666 2.071022 0.000000 15 H 3.712360 2.091004 1.073450 2.414646 0.000000 16 H 2.458337 2.092439 1.075335 3.041736 1.824835 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3940104 2.3496512 1.8541961 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7091540640 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) = -231.691407943 A.U. after 9 cycles Convg = 0.3142D-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 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 0.000046572 0.000072268 0.000040940 2 1 0.000001231 0.000000425 0.000013221 3 1 0.000001402 -0.000016249 -0.000015055 4 6 -0.000558730 -0.000532088 0.000694116 5 6 0.000882122 0.000530529 -0.000608562 6 1 -0.000008180 -0.000041498 0.000044462 7 1 -0.000104426 -0.000075195 0.000003087 8 1 0.000013033 0.000028705 -0.000281054 9 6 -0.000005251 0.000064370 -0.000072879 10 1 0.000006221 -0.000000888 -0.000013492 11 1 -0.000006766 -0.000000077 -0.000002097 12 6 0.000355233 -0.000180377 -0.000084560 13 6 -0.000762121 0.000262462 0.001196241 14 1 0.000055472 -0.000001412 -0.000242072 15 1 0.000077237 -0.000054050 -0.000024249 16 1 0.000006953 -0.000056924 -0.000648046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196241 RMS 0.000334410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051045 Magnitude of corrector gradient = 0.0007344999 Magnitude of analytic gradient = 0.0023168600 Magnitude of difference = 0.0021383981 Angle between gradients (degrees)= 66.9132 Pt 47 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 0.726281 -1.098374 -0.274021 2 1 0 1.201171 -2.035120 0.004170 3 1 0 0.703485 -1.051775 -1.357504 4 6 0 1.527598 0.052319 0.279692 5 6 0 2.005848 1.051709 -0.430618 6 1 0 1.690970 0.028033 1.344097 7 1 0 2.560976 1.851705 0.020625 8 1 0 1.857624 1.114392 -1.493282 9 6 0 -0.727538 -1.097957 0.274626 10 1 0 -1.202895 -2.034543 -0.003281 11 1 0 -0.704680 -1.051077 1.358090 12 6 0 -1.528448 0.053009 -0.279214 13 6 0 -2.004724 1.053639 0.430184 14 1 0 -1.692107 0.028066 -1.343792 15 1 0 -2.559373 1.853834 -0.021403 16 1 0 -1.853806 1.117518 1.491059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086464 0.000000 3 H 1.084724 1.751804 0.000000 4 C 1.507582 2.130697 2.139766 0.000000 5 C 2.506924 3.219481 2.641952 1.316071 0.000000 6 H 2.194931 2.508368 3.072419 1.077143 2.072842 7 H 3.486530 4.117858 3.712103 2.091119 1.073211 8 H 2.768189 3.548622 2.458201 2.092930 1.074782 9 C 1.553899 2.161329 2.171131 2.531560 3.548214 10 H 2.161350 2.404078 2.536541 3.448284 4.472538 11 H 2.171099 2.536476 3.058984 2.713575 3.868868 12 C 2.531701 3.448392 2.713813 3.106733 3.675808 13 C 3.547598 4.472101 3.868203 3.674587 4.101910 14 H 2.874349 3.800631 2.627757 3.605938 3.944186 15 H 4.424350 5.409835 4.568804 4.476544 4.653182 16 H 3.831780 4.634960 4.399987 3.746459 4.312087 6 7 8 9 10 6 H 0.000000 7 H 2.415424 0.000000 8 H 3.042807 1.824897 0.000000 9 C 2.874160 4.424855 3.834455 0.000000 10 H 3.800540 5.410197 4.637098 1.086459 0.000000 11 H 2.627510 4.569405 4.402838 1.084719 1.751787 12 C 3.605608 4.477566 3.750463 1.507620 2.130728 13 C 3.942747 4.652984 4.315222 2.506943 3.219890 14 H 4.320875 4.824522 3.715244 2.194903 2.508118 15 H 4.823231 5.120522 4.714134 3.486592 4.118233 16 H 3.711335 4.710786 4.762459 2.767041 3.548553 11 12 13 14 15 11 H 0.000000 12 C 2.139712 0.000000 13 C 2.642149 1.315806 0.000000 14 H 3.072414 1.077373 2.072804 0.000000 15 H 3.712331 2.090991 1.073257 2.415427 0.000000 16 H 2.457839 2.091149 1.073459 3.041288 1.824152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3913819 2.3502739 1.8545244 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6951351926 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) = -231.691408085 A.U. after 9 cycles Convg = 0.3266D-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 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 0.000010927 0.000009503 0.000106874 2 1 0.000003924 0.000005208 0.000017694 3 1 0.000015592 -0.000001181 0.000018456 4 6 0.000415910 0.000738701 -0.000570779 5 6 -0.000142948 -0.000824113 0.000244014 6 1 -0.000065829 0.000104399 -0.000137940 7 1 0.000117553 0.000072442 -0.000028455 8 1 0.000094874 -0.000094922 0.000264712 9 6 -0.000039037 0.000035180 -0.000069099 10 1 -0.000009424 0.000010795 -0.000015931 11 1 -0.000007202 -0.000014716 -0.000003670 12 6 -0.000237065 0.000497747 0.000034850 13 6 0.000043167 -0.000639009 -0.000955245 14 1 0.000002503 0.000061436 0.000302779 15 1 -0.000098001 0.000042308 0.000050963 16 1 -0.000104947 -0.000003778 0.000740776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955245 RMS 0.000298040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049053 Magnitude of corrector gradient = 0.0006759135 Magnitude of analytic gradient = 0.0020648822 Magnitude of difference = 0.0021014389 Angle between gradients (degrees)= 83.7363 Pt 47 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 0.726336 -1.098256 -0.273972 2 1 0 1.201062 -2.034997 0.004478 3 1 0 0.703501 -1.052031 -1.357449 4 6 0 1.528600 0.052385 0.278950 5 6 0 2.005453 1.051554 -0.430178 6 1 0 1.692333 0.028408 1.342934 7 1 0 2.562292 1.851310 0.019971 8 1 0 1.856965 1.114047 -1.492216 9 6 0 -0.727693 -1.097812 0.274625 10 1 0 -1.202881 -2.034393 -0.003558 11 1 0 -0.704866 -1.051218 1.358096 12 6 0 -1.528907 0.053153 -0.278994 13 6 0 -2.004348 1.053429 0.429789 14 1 0 -1.693489 0.028547 -1.342557 15 1 0 -2.560292 1.853582 -0.020699 16 1 0 -1.857387 1.116112 1.493426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086455 0.000000 3 H 1.084703 1.751752 0.000000 4 C 1.507755 2.130676 2.139702 0.000000 5 C 2.506437 3.219126 2.641966 1.314759 0.000000 6 H 2.194745 2.508077 3.072003 1.076775 2.070941 7 H 3.486700 4.117836 3.712382 2.090866 1.073458 8 H 2.767078 3.547785 2.457750 2.090927 1.074188 9 C 1.554078 2.161340 2.171193 2.532554 3.547761 10 H 2.161331 2.403957 2.536207 3.448977 4.471966 11 H 2.171220 2.536270 3.059033 2.714934 3.868514 12 C 2.532171 3.448690 2.714432 3.107998 3.675781 13 C 3.547064 4.471457 3.867768 3.675128 4.100982 14 H 2.875258 3.801466 2.629341 3.607175 3.944763 15 H 4.424863 5.410126 4.569664 4.478073 4.653703 16 H 3.834416 4.636871 4.403008 3.751183 4.315779 6 7 8 9 10 6 H 0.000000 7 H 2.414546 0.000000 8 H 3.040360 1.824213 0.000000 9 C 2.875096 4.425627 3.833341 0.000000 10 H 3.801375 5.410709 4.635885 1.086450 0.000000 11 H 2.629141 4.570511 4.401775 1.084712 1.751785 12 C 3.606612 4.478913 3.749871 1.507700 2.130729 13 C 3.943343 4.653898 4.313643 2.506345 3.219439 14 H 4.321533 4.826036 3.715701 2.194704 2.507855 15 H 4.824476 5.122746 4.714280 3.486597 4.118156 16 H 3.715677 4.716476 4.765550 2.768239 3.548947 11 12 13 14 15 11 H 0.000000 12 C 2.139800 0.000000 13 C 2.641959 1.314903 0.000000 14 H 3.071936 1.076503 2.070803 0.000000 15 H 3.712350 2.090936 1.073432 2.414417 0.000000 16 H 2.458442 2.092667 1.075570 3.041785 1.824968 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3936666 2.3499041 1.8543292 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7109756297 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) = -231.691407653 A.U. after 9 cycles Convg = 0.3158D-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 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 0.000039923 0.000065422 0.000053963 2 1 0.000001037 0.000000430 0.000013599 3 1 0.000002204 -0.000012847 -0.000011526 4 6 -0.000445899 -0.000390412 0.000434470 5 6 0.000770114 0.000386513 -0.000545566 6 1 -0.000015190 -0.000033320 0.000165850 7 1 -0.000073740 -0.000063994 0.000005260 8 1 0.000012025 0.000021684 -0.000219026 9 6 -0.000009616 0.000051410 -0.000087017 10 1 0.000003918 -0.000003202 -0.000013522 11 1 -0.000011642 0.000003606 -0.000004874 12 6 0.000364764 -0.000222722 0.000025062 13 6 -0.000778102 0.000308544 0.001398133 14 1 0.000065876 -0.000002011 -0.000363891 15 1 0.000063330 -0.000044645 -0.000026887 16 1 0.000010995 -0.000064455 -0.000824027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001398133 RMS 0.000333934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000054113 Magnitude of corrector gradient = 0.0007240166 Magnitude of analytic gradient = 0.0023135615 Magnitude of difference = 0.0021176447 Angle between gradients (degrees)= 65.4421 Pt 47 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 0.726317 -1.098406 -0.274034 2 1 0 1.201186 -2.035154 0.004186 3 1 0 0.703501 -1.051855 -1.357519 4 6 0 1.527735 0.052303 0.279573 5 6 0 2.005721 1.051739 -0.430531 6 1 0 1.690906 0.028094 1.344100 7 1 0 2.560988 1.851737 0.020643 8 1 0 1.857432 1.114465 -1.493065 9 6 0 -0.727514 -1.097961 0.274614 10 1 0 -1.202881 -2.034541 -0.003309 11 1 0 -0.704686 -1.051095 1.358077 12 6 0 -1.528447 0.053009 -0.279191 13 6 0 -2.004795 1.053632 0.430232 14 1 0 -1.691846 0.028149 -1.343954 15 1 0 -2.559479 1.853832 -0.021337 16 1 0 -1.853693 1.117527 1.490916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086464 0.000000 3 H 1.084724 1.751802 0.000000 4 C 1.507609 2.130716 2.139766 0.000000 5 C 2.506888 3.219497 2.642005 1.315899 0.000000 6 H 2.194947 2.508423 3.072459 1.077232 2.072745 7 H 3.486573 4.117918 3.712200 2.091080 1.073255 8 H 2.768078 3.548594 2.458225 2.092638 1.074665 9 C 1.553911 2.161329 2.171126 2.531656 3.548100 10 H 2.161353 2.404078 2.536503 3.448363 4.472445 11 H 2.171127 2.536482 3.058995 2.713736 3.868763 12 C 2.531747 3.448424 2.713873 3.106842 3.675692 13 C 3.547707 4.472183 3.868332 3.674796 4.101847 14 H 2.874259 3.800571 2.627600 3.605846 3.943866 15 H 4.424480 5.409941 4.568965 4.476759 4.653154 16 H 3.831692 4.634873 4.399892 3.746480 4.311770 6 7 8 9 10 6 H 0.000000 7 H 2.415420 0.000000 8 H 3.042604 1.824795 0.000000 9 C 2.874118 4.424869 3.834249 0.000000 10 H 3.800523 5.410216 4.636931 1.086461 0.000000 11 H 2.627490 4.569440 4.402625 1.084716 1.751781 12 C 3.605541 4.477589 3.750247 1.507623 2.130721 13 C 3.942725 4.653075 4.315040 2.506993 3.219913 14 H 4.320723 4.824334 3.714794 2.194954 2.508208 15 H 4.823226 5.120640 4.713995 3.486656 4.118268 16 H 3.711146 4.710645 4.761996 2.766958 3.548493 11 12 13 14 15 11 H 0.000000 12 C 2.139691 0.000000 13 C 2.642168 1.315840 0.000000 14 H 3.072495 1.077514 2.072990 0.000000 15 H 3.712363 2.091047 1.073271 2.415620 0.000000 16 H 2.457801 2.090996 1.073296 3.041288 1.824058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3913711 2.3502857 1.8545036 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6959918674 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) = -231.691407929 A.U. after 9 cycles Convg = 0.3079D-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 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 0.000020973 0.000017528 0.000094623 2 1 0.000004212 0.000006995 0.000017163 3 1 0.000014757 -0.000003758 0.000015381 4 6 0.000286673 0.000590206 -0.000338228 5 6 -0.000014582 -0.000663342 0.000181024 6 1 -0.000052198 0.000089667 -0.000199225 7 1 0.000086345 0.000050282 -0.000029359 8 1 0.000087825 -0.000083080 0.000172167 9 6 -0.000034012 0.000045631 -0.000060860 10 1 -0.000007351 0.000012501 -0.000016147 11 1 -0.000003005 -0.000016890 -0.000000582 12 6 -0.000243241 0.000532897 -0.000059830 13 6 0.000057104 -0.000674658 -0.001100889 14 1 -0.000006637 0.000062712 0.000407622 15 1 -0.000088606 0.000033246 0.000052971 16 1 -0.000108256 0.000000064 0.000864167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100889 RMS 0.000292234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050914 Magnitude of corrector gradient = 0.0006840240 Magnitude of analytic gradient = 0.0020246556 Magnitude of difference = 0.0020635181 Angle between gradients (degrees)= 83.5945 Pt 47 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 0.726329 -1.098274 -0.273953 2 1 0 1.201082 -2.034996 0.004525 3 1 0 0.703546 -1.052042 -1.357432 4 6 0 1.528390 0.052415 0.279086 5 6 0 2.005499 1.051567 -0.430229 6 1 0 1.692021 0.028489 1.343039 7 1 0 2.561965 1.851444 0.020063 8 1 0 1.857295 1.113927 -1.492433 9 6 0 -0.727706 -1.097844 0.274617 10 1 0 -1.202902 -2.034417 -0.003579 11 1 0 -0.704866 -1.051266 1.358092 12 6 0 -1.528864 0.053155 -0.279018 13 6 0 -2.004203 1.053453 0.429703 14 1 0 -1.693645 0.028497 -1.342401 15 1 0 -2.560045 1.853646 -0.020817 16 1 0 -1.857354 1.116137 1.493447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086457 0.000000 3 H 1.084705 1.751762 0.000000 4 C 1.507726 2.130681 2.139716 0.000000 5 C 2.506494 3.219157 2.641962 1.314939 0.000000 6 H 2.194725 2.508109 3.071999 1.076728 2.071095 7 H 3.486666 4.117847 3.712337 2.090903 1.073415 8 H 2.767239 3.547847 2.457801 2.091235 1.074305 9 C 1.554075 2.161349 2.171213 2.532407 3.547843 10 H 2.161342 2.403998 2.536242 3.448873 4.472042 11 H 2.171198 2.536238 3.059035 2.714737 3.868601 12 C 2.532136 3.448678 2.714423 3.107778 3.675788 13 C 3.546952 4.471370 3.867670 3.674776 4.100878 14 H 2.875320 3.801534 2.629508 3.607118 3.944920 15 H 4.424722 5.410015 4.569529 4.477687 4.653509 16 H 3.834415 4.636870 4.403036 3.750926 4.315824 6 7 8 9 10 6 H 0.000000 7 H 2.414588 0.000000 8 H 3.040623 1.824317 0.000000 9 C 2.874932 4.425498 3.833619 0.000000 10 H 3.801255 5.410609 4.636115 1.086450 0.000000 11 H 2.628910 4.570364 4.402071 1.084716 1.751791 12 C 3.606353 4.478635 3.750159 1.507702 2.130745 13 C 3.942944 4.653437 4.313865 2.506307 3.219434 14 H 4.321380 4.825935 3.716160 2.194637 2.507765 15 H 4.824041 5.122173 4.714418 3.486552 4.118151 16 H 3.715329 4.716134 4.765932 2.768278 3.548997 11 12 13 14 15 11 H 0.000000 12 C 2.139825 0.000000 13 C 2.641974 1.314849 0.000000 14 H 3.071846 1.076357 2.070588 0.000000 15 H 3.712357 2.090878 1.073424 2.414208 0.000000 16 H 2.458493 2.092718 1.075660 3.041676 1.825018 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3934068 2.3500689 1.8544215 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7116294108 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) = -231.691407574 A.U. after 9 cycles Convg = 0.2950D-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 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 0.000030916 0.000056330 0.000066591 2 1 -0.000000041 0.000000900 0.000013885 3 1 0.000003304 -0.000009877 -0.000007229 4 6 -0.000326154 -0.000227529 0.000225925 5 6 0.000641996 0.000214450 -0.000472535 6 1 -0.000023348 -0.000017046 0.000195956 7 1 -0.000039625 -0.000043427 0.000004644 8 1 0.000017813 0.000008487 -0.000125317 9 6 -0.000016413 0.000041238 -0.000094850 10 1 0.000002408 -0.000002940 -0.000013230 11 1 -0.000015148 0.000005562 -0.000008346 12 6 0.000382970 -0.000276508 0.000095992 13 6 -0.000797477 0.000361867 0.001509950 14 1 0.000070014 -0.000006970 -0.000473142 15 1 0.000054781 -0.000040995 -0.000027562 16 1 0.000014002 -0.000063542 -0.000890733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509950 RMS 0.000331692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000054885 Magnitude of corrector gradient = 0.0007128080 Magnitude of analytic gradient = 0.0022980277 Magnitude of difference = 0.0020984149 Angle between gradients (degrees)= 64.9780 Pt 47 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 0.726336 -1.098421 -0.274039 2 1 0 1.201186 -2.035171 0.004203 3 1 0 0.703496 -1.051918 -1.357525 4 6 0 1.527892 0.052289 0.279446 5 6 0 2.005611 1.051759 -0.430442 6 1 0 1.691132 0.028083 1.343923 7 1 0 2.561123 1.851719 0.020609 8 1 0 1.857151 1.114563 -1.492798 9 6 0 -0.727503 -1.097954 0.274605 10 1 0 -1.202873 -2.034529 -0.003337 11 1 0 -0.704709 -1.051094 1.358066 12 6 0 -1.528432 0.053018 -0.279196 13 6 0 -2.004895 1.053611 0.430298 14 1 0 -1.691595 0.028246 -1.344117 15 1 0 -2.559577 1.853826 -0.021256 16 1 0 -1.853840 1.117449 1.490973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086463 0.000000 3 H 1.084724 1.751795 0.000000 4 C 1.507638 2.130724 2.139761 0.000000 5 C 2.506846 3.219495 2.642053 1.315711 0.000000 6 H 2.194913 2.508368 3.072402 1.077193 2.072482 7 H 3.486629 4.117962 3.712296 2.091054 1.073302 8 H 2.767925 3.548538 2.458222 2.092292 1.074517 9 C 1.553918 2.161327 2.171112 2.531776 3.547995 10 H 2.161348 2.404071 2.536453 3.448457 4.472355 11 H 2.171151 2.536491 3.059000 2.713924 3.868667 12 C 2.531762 3.448429 2.713887 3.106960 3.675571 13 C 3.547810 4.472257 3.868455 3.675049 4.101833 14 H 2.874168 3.800506 2.627432 3.605779 3.943567 15 H 4.424578 5.410017 4.569093 4.476982 4.653138 16 H 3.831796 4.634942 4.400008 3.746796 4.311788 6 7 8 9 10 6 H 0.000000 7 H 2.415304 0.000000 8 H 3.042201 1.824658 0.000000 9 C 2.874229 4.424945 3.833977 0.000000 10 H 3.800623 5.410282 4.636703 1.086462 0.000000 11 H 2.627713 4.569548 4.402342 1.084713 1.751778 12 C 3.605652 4.477686 3.749917 1.507620 2.130713 13 C 3.942972 4.653315 4.314790 2.507030 3.219920 14 H 4.320695 4.824225 3.714268 2.195009 2.508303 15 H 4.823440 5.120871 4.713749 3.486694 4.118285 16 H 3.711491 4.710947 4.761760 2.766983 3.548476 11 12 13 14 15 11 H 0.000000 12 C 2.139675 0.000000 13 C 2.642161 1.315897 0.000000 14 H 3.072575 1.077633 2.073181 0.000000 15 H 3.712361 2.091101 1.073275 2.415801 0.000000 16 H 2.457793 2.091029 1.073277 3.041451 1.824048 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3914636 2.3502443 1.8544633 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6966129271 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) = -231.691407989 A.U. after 9 cycles Convg = 0.2945D-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 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 0.000032645 0.000026998 0.000082017 2 1 0.000004970 0.000007939 0.000016834 3 1 0.000013590 -0.000006118 0.000011990 4 6 0.000163989 0.000427526 -0.000176518 5 6 0.000116173 -0.000487268 0.000113847 6 1 -0.000041035 0.000068593 -0.000165588 7 1 0.000054416 0.000023898 -0.000027158 8 1 0.000076436 -0.000065745 0.000055373 9 6 -0.000027733 0.000052773 -0.000056118 10 1 -0.000005337 0.000012705 -0.000016358 11 1 -0.000000359 -0.000017726 0.000001638 12 6 -0.000263757 0.000589330 -0.000101642 13 6 0.000080128 -0.000728188 -0.001165541 14 1 -0.000008808 0.000069031 0.000496516 15 1 -0.000084701 0.000031047 0.000052630 16 1 -0.000110616 -0.000004795 0.000878080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165541 RMS 0.000286527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049645 Magnitude of corrector gradient = 0.0006885276 Magnitude of analytic gradient = 0.0019851189 Magnitude of difference = 0.0020256788 Angle between gradients (degrees)= 83.4591 Pt 47 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 0.726324 -1.098280 -0.273947 2 1 0 1.201096 -2.034996 0.004534 3 1 0 0.703577 -1.052020 -1.357427 4 6 0 1.528201 0.052438 0.279216 5 6 0 2.005582 1.051565 -0.430308 6 1 0 1.691536 0.028590 1.343319 7 1 0 2.561665 1.851547 0.020159 8 1 0 1.857677 1.113803 -1.492717 9 6 0 -0.727712 -1.097867 0.274621 10 1 0 -1.202910 -2.034442 -0.003564 11 1 0 -0.704839 -1.051296 1.358100 12 6 0 -1.528877 0.053144 -0.279000 13 6 0 -2.004065 1.053486 0.429616 14 1 0 -1.693868 0.028403 -1.342231 15 1 0 -2.559884 1.853684 -0.020930 16 1 0 -1.857073 1.116261 1.493281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086460 0.000000 3 H 1.084706 1.751772 0.000000 4 C 1.507696 2.130687 2.139727 0.000000 5 C 2.506548 3.219184 2.641938 1.315132 0.000000 6 H 2.194771 2.508239 3.072102 1.076830 2.071438 7 H 3.486611 4.117840 3.712268 2.090922 1.073369 8 H 2.767430 3.547928 2.457852 2.091601 1.074459 9 C 1.554075 2.161356 2.171237 2.532265 3.547940 10 H 2.161354 2.404020 2.536295 3.448768 4.472133 11 H 2.171178 2.536217 3.059040 2.714532 3.868696 12 C 2.532141 3.448692 2.714451 3.107624 3.675886 13 C 3.546847 4.471294 3.867558 3.674455 4.100822 14 H 2.875409 3.801606 2.629693 3.607131 3.945173 15 H 4.424622 5.409940 4.569411 4.477389 4.653436 16 H 3.834218 4.636722 4.402829 3.750434 4.315609 6 7 8 9 10 6 H 0.000000 7 H 2.414756 0.000000 8 H 3.041116 1.824461 0.000000 9 C 2.874679 4.425358 3.833954 0.000000 10 H 3.801054 5.410499 4.636401 1.086450 0.000000 11 H 2.628495 4.570189 4.402420 1.084720 1.751793 12 C 3.606047 4.478424 3.750581 1.507709 2.130759 13 C 3.942427 4.653004 4.314170 2.506276 3.219440 14 H 4.321242 4.825922 3.716748 2.194573 2.507668 15 H 4.823558 5.121714 4.714704 3.486525 4.118155 16 H 3.714585 4.715504 4.766084 2.768203 3.549001 11 12 13 14 15 11 H 0.000000 12 C 2.139841 0.000000 13 C 2.642003 1.314771 0.000000 14 H 3.071761 1.076241 2.070377 0.000000 15 H 3.712388 2.090818 1.073426 2.414016 0.000000 16 H 2.458500 2.092584 1.075607 3.041414 1.824985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3931888 2.3501850 1.8544895 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7115975101 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) = -231.691407679 A.U. after 9 cycles Convg = 0.3338D-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 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 0.000018509 0.000045815 0.000077840 2 1 -0.000001282 0.000001457 0.000014258 3 1 0.000004734 -0.000007465 -0.000003244 4 6 -0.000212201 -0.000057080 0.000103188 5 6 0.000511602 0.000032199 -0.000397784 6 1 -0.000031101 0.000007019 0.000115489 7 1 -0.000006221 -0.000017333 0.000000225 8 1 0.000030083 -0.000011429 -0.000003434 9 6 -0.000023122 0.000034810 -0.000097375 10 1 0.000000715 -0.000001546 -0.000013108 11 1 -0.000017130 0.000005984 -0.000010642 12 6 0.000417245 -0.000353950 0.000108389 13 6 -0.000827804 0.000435659 0.001542402 14 1 0.000068041 -0.000016360 -0.000560729 15 1 0.000052279 -0.000043513 -0.000025510 16 1 0.000015653 -0.000054266 -0.000849964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542402 RMS 0.000326973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000052287 Magnitude of corrector gradient = 0.0006995440 Magnitude of analytic gradient = 0.0022653321 Magnitude of difference = 0.0020723560 Angle between gradients (degrees)= 65.2593 Pt 47 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 0.726343 -1.098428 -0.274039 2 1 0 1.201179 -2.035179 0.004214 3 1 0 0.703474 -1.051967 -1.357526 4 6 0 1.528053 0.052272 0.279325 5 6 0 2.005499 1.051782 -0.430343 6 1 0 1.691647 0.027982 1.343564 7 1 0 2.561322 1.851679 0.020546 8 1 0 1.856762 1.114705 -1.492479 9 6 0 -0.727498 -1.097941 0.274598 10 1 0 -1.202870 -2.034511 -0.003355 11 1 0 -0.704739 -1.051073 1.358056 12 6 0 -1.528389 0.053030 -0.279235 13 6 0 -2.005009 1.053586 0.430373 14 1 0 -1.691363 0.028332 -1.344281 15 1 0 -2.559649 1.853824 -0.021177 16 1 0 -1.854170 1.117326 1.491187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086461 0.000000 3 H 1.084724 1.751786 0.000000 4 C 1.507667 2.130724 2.139756 0.000000 5 C 2.506806 3.219488 2.642101 1.315524 0.000000 6 H 2.194824 2.508197 3.072241 1.077013 2.072055 7 H 3.486698 4.118000 3.712390 2.091047 1.073347 8 H 2.767743 3.548471 2.458201 2.091914 1.074344 9 C 1.553916 2.161324 2.171088 2.531901 3.547890 10 H 2.161339 2.404062 2.536399 3.448552 4.472265 11 H 2.171168 2.536509 3.058995 2.714109 3.868560 12 C 2.531738 3.448406 2.713843 3.107060 3.675418 13 C 3.547906 4.472329 3.868568 3.675319 4.101829 14 H 2.874075 3.800437 2.627255 3.605733 3.943288 15 H 4.424643 5.410067 4.569181 4.477186 4.653091 16 H 3.832054 4.635142 4.400289 3.747317 4.312032 6 7 8 9 10 6 H 0.000000 7 H 2.415074 0.000000 8 H 3.041606 1.824494 0.000000 9 C 2.874484 4.425058 3.833635 0.000000 10 H 3.800829 5.410378 4.636421 1.086463 0.000000 11 H 2.628162 4.569689 4.401980 1.084710 1.751779 12 C 3.605931 4.477805 3.749448 1.507611 2.130704 13 C 3.943482 4.653631 4.314437 2.507063 3.219921 14 H 4.320795 4.824176 3.713672 2.195062 2.508392 15 H 4.823871 5.121141 4.713354 3.486714 4.118291 16 H 3.712316 4.711542 4.761648 2.767108 3.548511 11 12 13 14 15 11 H 0.000000 12 C 2.139664 0.000000 13 C 2.642137 1.315987 0.000000 14 H 3.072649 1.077727 2.073383 0.000000 15 H 3.712331 2.091160 1.073268 2.415977 0.000000 16 H 2.457818 2.091233 1.073379 3.041759 1.824109 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3915797 2.3501924 1.8544211 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6971919988 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) = -231.691408090 A.U. after 9 cycles Convg = 0.3440D-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 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 0.000046681 0.000037481 0.000069963 2 1 0.000006010 0.000008376 0.000016694 3 1 0.000012240 -0.000007991 0.000008993 4 6 0.000059173 0.000264830 -0.000109866 5 6 0.000237796 -0.000310664 0.000050069 6 1 -0.000032734 0.000041975 -0.000027391 7 1 0.000024780 -0.000005462 -0.000021582 8 1 0.000060892 -0.000043698 -0.000080375 9 6 -0.000021382 0.000056864 -0.000054601 10 1 -0.000003421 0.000011770 -0.000016605 11 1 0.000000731 -0.000017378 0.000002826 12 6 -0.000307722 0.000675903 -0.000081555 13 6 0.000121565 -0.000809640 -0.001172895 14 1 -0.000004711 0.000080461 0.000566985 15 1 -0.000087030 0.000035113 0.000050033 16 1 -0.000112869 -0.000017942 0.000799308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172895 RMS 0.000283946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047140 Magnitude of corrector gradient = 0.0006916909 Magnitude of analytic gradient = 0.0019672344 Magnitude of difference = 0.0020098453 Angle between gradients (degrees)= 83.4811 Pt 47 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 0.726325 -1.098282 -0.273952 2 1 0 1.201106 -2.034997 0.004520 3 1 0 0.703600 -1.051980 -1.357431 4 6 0 1.528032 0.052455 0.279334 5 6 0 2.005674 1.051554 -0.430402 6 1 0 1.690852 0.028732 1.343775 7 1 0 2.561372 1.851631 0.020264 8 1 0 1.858105 1.113663 -1.493054 9 6 0 -0.727715 -1.097887 0.274635 10 1 0 -1.202908 -2.034471 -0.003528 11 1 0 -0.704796 -1.051322 1.358117 12 6 0 -1.528941 0.053121 -0.278941 13 6 0 -2.003910 1.053525 0.429515 14 1 0 -1.694136 0.028283 -1.342051 15 1 0 -2.559779 1.853701 -0.021042 16 1 0 -1.856603 1.116451 1.492971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086462 0.000000 3 H 1.084706 1.751784 0.000000 4 C 1.507665 2.130694 2.139735 0.000000 5 C 2.506592 3.219205 2.641900 1.315320 0.000000 6 H 2.194884 2.508472 3.072315 1.077083 2.071952 7 H 3.486538 4.117821 3.712185 2.090919 1.073324 8 H 2.767641 3.548019 2.457903 2.092002 1.074646 9 C 1.554085 2.161363 2.171270 2.532134 3.548040 10 H 2.161370 2.404028 2.536359 3.448667 4.472222 11 H 2.171165 2.536198 3.059049 2.714335 3.868790 12 C 2.532188 3.448731 2.714522 3.107532 3.676046 13 C 3.546734 4.471211 3.867421 3.674141 4.100759 14 H 2.875519 3.801685 2.629894 3.607193 3.945476 15 H 4.424550 5.409888 4.569306 4.477154 4.653426 16 H 3.833872 4.636454 4.402446 3.749768 4.315178 6 7 8 9 10 6 H 0.000000 7 H 2.415046 0.000000 8 H 3.041817 1.824640 0.000000 9 C 2.874334 4.425206 3.834338 0.000000 10 H 3.800774 5.410375 4.636727 1.086450 0.000000 11 H 2.627899 4.569993 4.402817 1.084724 1.751791 12 C 3.605672 4.478261 3.751120 1.507723 2.130772 13 C 3.941744 4.652554 4.314516 2.506240 3.219449 14 H 4.321088 4.825955 3.717427 2.194516 2.507569 15 H 4.822977 5.121317 4.715100 3.486510 4.118166 16 H 3.713466 4.714642 4.766069 2.768036 3.548963 11 12 13 14 15 11 H 0.000000 12 C 2.139852 0.000000 13 C 2.642042 1.314654 0.000000 14 H 3.071684 1.076155 2.070152 0.000000 15 H 3.712439 2.090748 1.073440 2.413826 0.000000 16 H 2.458473 2.092297 1.075453 3.041029 1.824892 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3929933 2.3502843 1.8545490 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7113398547 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) = -231.691407658 A.U. after 9 cycles Convg = 0.3408D-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 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 0.000002566 0.000034415 0.000088923 2 1 -0.000002548 0.000001679 0.000014456 3 1 0.000006283 -0.000005719 -0.000000202 4 6 -0.000116571 0.000107548 0.000084670 5 6 0.000392483 -0.000145107 -0.000334178 6 1 -0.000037427 0.000037023 -0.000077251 7 1 0.000023533 0.000012466 -0.000007553 8 1 0.000047615 -0.000036576 0.000143139 9 6 -0.000029109 0.000031633 -0.000097038 10 1 -0.000001123 0.000000243 -0.000012958 11 1 -0.000017674 0.000005263 -0.000011582 12 6 0.000478711 -0.000466853 0.000053942 13 6 -0.000882424 0.000543983 0.001536661 14 1 0.000061087 -0.000030647 -0.000627317 15 1 0.000057263 -0.000051746 -0.000021440 16 1 0.000017336 -0.000037604 -0.000732272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536661 RMS 0.000329219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051541 Magnitude of corrector gradient = 0.0006932466 Magnitude of analytic gradient = 0.0022808960 Magnitude of difference = 0.0021044331 Angle between gradients (degrees)= 66.6300 Pt 47 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 0.726337 -1.098435 -0.274028 2 1 0 1.201170 -2.035183 0.004234 3 1 0 0.703447 -1.052013 -1.357516 4 6 0 1.528193 0.052252 0.279227 5 6 0 2.005368 1.051815 -0.430233 6 1 0 1.692389 0.027812 1.343057 7 1 0 2.561543 1.851636 0.020459 8 1 0 1.856291 1.114874 -1.492128 9 6 0 -0.727499 -1.097932 0.274590 10 1 0 -1.202875 -2.034495 -0.003379 11 1 0 -0.704784 -1.051047 1.358044 12 6 0 -1.528310 0.053040 -0.279311 13 6 0 -2.005114 1.053568 0.430447 14 1 0 -1.691148 0.028401 -1.344445 15 1 0 -2.559675 1.853835 -0.021109 16 1 0 -1.854615 1.117177 1.491509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086459 0.000000 3 H 1.084724 1.751775 0.000000 4 C 1.507695 2.130716 2.139751 0.000000 5 C 2.506770 3.219481 2.642147 1.315354 0.000000 6 H 2.194687 2.507926 3.071990 1.076704 2.071496 7 H 3.486778 4.118038 3.712480 2.091065 1.073390 8 H 2.767544 3.548400 2.458163 2.091534 1.074161 9 C 1.553905 2.161318 2.171056 2.532014 3.547781 10 H 2.161323 2.404057 2.536340 3.448640 4.472174 11 H 2.171177 2.536530 3.058984 2.714277 3.868448 12 C 2.531670 3.448352 2.713744 3.107117 3.675215 13 C 3.547989 4.472393 3.868667 3.675563 4.101798 14 H 2.873984 3.800370 2.627080 3.605695 3.943018 15 H 4.424674 5.410089 4.569234 4.477340 4.652982 16 H 3.832410 4.635426 4.400682 3.747944 4.312405 6 7 8 9 10 6 H 0.000000 7 H 2.414752 0.000000 8 H 3.040862 1.824313 0.000000 9 C 2.874853 4.425193 3.833246 0.000000 10 H 3.801126 5.410492 4.636097 1.086462 0.000000 11 H 2.628801 4.569857 4.401568 1.084707 1.751782 12 C 3.606329 4.477912 3.748858 1.507594 2.130693 13 C 3.944181 4.653962 4.313989 2.507099 3.219927 14 H 4.320994 4.824161 3.713025 2.195112 2.508467 15 H 4.824454 5.121387 4.712825 3.486723 4.118293 16 H 3.713487 4.712310 4.761609 2.767307 3.548590 11 12 13 14 15 11 H 0.000000 12 C 2.139658 0.000000 13 C 2.642102 1.316114 0.000000 14 H 3.072714 1.077792 2.073592 0.000000 15 H 3.712281 2.091231 1.073251 2.416148 0.000000 16 H 2.457869 2.091570 1.073568 3.042169 1.824222 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3916525 2.3501681 1.8543942 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6979147855 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) = -231.691407938 A.U. after 9 cycles Convg = 0.3881D-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 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 0.000063213 0.000048348 0.000060479 2 1 0.000007474 0.000007960 0.000016571 3 1 0.000010782 -0.000009290 0.000006409 4 6 -0.000020240 0.000118332 -0.000145387 5 6 0.000343153 -0.000149710 -0.000005952 6 1 -0.000027195 0.000011014 0.000206026 7 1 -0.000001591 -0.000036067 -0.000012462 8 1 0.000041501 -0.000018305 -0.000224280 9 6 -0.000015853 0.000058403 -0.000057047 10 1 -0.000001908 0.000009532 -0.000016726 11 1 0.000000547 -0.000016040 0.000003320 12 6 -0.000377718 0.000796122 -0.000000210 13 6 0.000182534 -0.000923367 -0.001146722 14 1 0.000004493 0.000095504 0.000617477 15 1 -0.000094576 0.000044556 0.000045326 16 1 -0.000114618 -0.000036991 0.000653180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146722 RMS 0.000292724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049107 Magnitude of corrector gradient = 0.0007042379 Magnitude of analytic gradient = 0.0020280518 Magnitude of difference = 0.0020731024 Angle between gradients (degrees)= 83.7456 Pt 47 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 0.726333 -1.098289 -0.273965 2 1 0 1.201116 -2.035008 0.004500 3 1 0 0.703626 -1.051948 -1.357442 4 6 0 1.527891 0.052460 0.279435 5 6 0 2.005738 1.051546 -0.430486 6 1 0 1.690033 0.028895 1.344359 7 1 0 2.561074 1.851703 0.020388 8 1 0 1.858517 1.113532 -1.493395 9 6 0 -0.727715 -1.097911 0.274651 10 1 0 -1.202900 -2.034505 -0.003493 11 1 0 -0.704752 -1.051356 1.358135 12 6 0 -1.529028 0.053089 -0.278862 13 6 0 -2.003731 1.053573 0.429406 14 1 0 -1.694349 0.028173 -1.341915 15 1 0 -2.559688 1.853715 -0.021152 16 1 0 -1.856012 1.116667 1.492567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086464 0.000000 3 H 1.084705 1.751797 0.000000 4 C 1.507638 2.130702 2.139742 0.000000 5 C 2.506625 3.219230 2.641861 1.315485 0.000000 6 H 2.195049 2.508776 3.072613 1.077455 2.072574 7 H 3.486456 4.117798 3.712104 2.090897 1.073283 8 H 2.767852 3.548122 2.457958 2.092394 1.074844 9 C 1.554103 2.161370 2.171308 2.532022 3.548119 10 H 2.161387 2.404029 2.536422 3.448577 4.472291 11 H 2.171165 2.536184 3.059066 2.714165 3.868865 12 C 2.532262 3.448787 2.714625 3.107483 3.676204 13 C 3.546616 4.471120 3.867276 3.673836 4.100641 14 H 2.875610 3.801745 2.630054 3.607243 3.945712 15 H 4.424497 5.409849 4.569219 4.476960 4.653401 16 H 3.833428 4.636100 4.401953 3.749003 4.314567 6 7 8 9 10 6 H 0.000000 7 H 2.415417 0.000000 8 H 3.042642 1.824835 0.000000 9 C 2.873930 4.425043 3.834718 0.000000 10 H 3.800446 5.410238 4.637048 1.086450 0.000000 11 H 2.627190 4.569785 4.403215 1.084726 1.751788 12 C 3.605245 4.478113 3.751679 1.507740 2.130782 13 C 3.940938 4.652069 4.314825 2.506201 3.219465 14 H 4.320893 4.825947 3.718039 2.194478 2.507496 15 H 4.822314 5.120930 4.715496 3.486504 4.118183 16 H 3.712095 4.713622 4.765890 2.767802 3.548892 11 12 13 14 15 11 H 0.000000 12 C 2.139857 0.000000 13 C 2.642084 1.314517 0.000000 14 H 3.071637 1.076120 2.069961 0.000000 15 H 3.712500 2.090676 1.073460 2.413676 0.000000 16 H 2.458413 2.091908 1.075228 3.040600 1.824759 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3927657 2.3504041 1.8546166 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7111469817 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) = -231.691407239 A.U. after 9 cycles Convg = 0.4628D-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 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 -0.000014544 0.000022983 0.000100841 2 1 -0.000003767 0.000001435 0.000014136 3 1 0.000007667 -0.000004545 0.000001622 4 6 -0.000049038 0.000251622 0.000167334 5 6 0.000297956 -0.000302066 -0.000288447 6 1 -0.000041394 0.000068892 -0.000356857 7 1 0.000046547 0.000043436 -0.000017642 8 1 0.000067692 -0.000063321 0.000298150 9 6 -0.000034287 0.000031120 -0.000096374 10 1 -0.000002847 0.000001972 -0.000012465 11 1 -0.000016606 0.000003473 -0.000011113 12 6 0.000559705 -0.000596152 -0.000063105 13 6 -0.000953748 0.000667385 0.001496581 14 1 0.000049668 -0.000047317 -0.000655825 15 1 0.000068380 -0.000062808 -0.000016003 16 1 0.000018614 -0.000016109 -0.000560832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001496581 RMS 0.000342846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000057906 Magnitude of corrector gradient = 0.0007046901 Magnitude of analytic gradient = 0.0023753075 Magnitude of difference = 0.0022206614 Angle between gradients (degrees)= 68.8602 Pt 47 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 0.726322 -1.098444 -0.273999 2 1 0 1.201161 -2.035181 0.004279 3 1 0 0.703431 -1.052054 -1.357488 4 6 0 1.528276 0.052240 0.279177 5 6 0 2.005234 1.051849 -0.430135 6 1 0 1.693138 0.027649 1.342532 7 1 0 2.561715 1.851611 0.020356 8 1 0 1.855871 1.114994 -1.491829 9 6 0 -0.727511 -1.097939 0.274582 10 1 0 -1.202888 -2.034492 -0.003412 11 1 0 -0.704842 -1.051043 1.358035 12 6 0 -1.528221 0.053041 -0.279401 13 6 0 -2.005155 1.053567 0.430481 14 1 0 -1.691054 0.028427 -1.344526 15 1 0 -2.559642 1.853861 -0.021076 16 1 0 -1.855089 1.117034 1.491868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086456 0.000000 3 H 1.084723 1.751766 0.000000 4 C 1.507716 2.130704 2.139744 0.000000 5 C 2.506742 3.219472 2.642173 1.315230 0.000000 6 H 2.194537 2.507634 3.071707 1.076340 2.070927 7 H 3.486853 4.118073 3.712539 2.091106 1.073422 8 H 2.767363 3.548322 2.458101 2.091226 1.074007 9 C 1.553889 2.161310 2.171026 2.532095 3.547690 10 H 2.161308 2.404061 2.536288 3.448704 4.472095 11 H 2.171177 2.536539 3.058970 2.714402 3.868360 12 C 2.531583 3.448285 2.713629 3.107118 3.675002 13 C 3.548015 4.472413 3.868710 3.675689 4.101693 14 H 2.873947 3.800350 2.627007 3.605699 3.942847 15 H 4.424662 5.410077 4.569244 4.477395 4.652810 16 H 3.832794 4.635735 4.401113 3.748541 4.312822 6 7 8 9 10 6 H 0.000000 7 H 2.414418 0.000000 8 H 3.040132 1.824151 0.000000 9 C 2.875240 4.425323 3.832902 0.000000 10 H 3.801441 5.410600 4.635801 1.086460 0.000000 11 H 2.629472 4.570030 4.401214 1.084704 1.751788 12 C 3.606725 4.477978 3.748307 1.507577 2.130682 13 C 3.944835 4.654179 4.313534 2.507122 3.219939 14 H 4.321231 4.824205 3.712546 2.195137 2.508491 15 H 4.824999 5.121526 4.712303 3.486723 4.118298 16 H 3.714697 4.713078 4.761688 2.767547 3.548710 11 12 13 14 15 11 H 0.000000 12 C 2.139661 0.000000 13 C 2.642074 1.316226 0.000000 14 H 3.072736 1.077781 2.073698 0.000000 15 H 3.712236 2.091295 1.073233 2.416232 0.000000 16 H 2.457953 2.091964 1.073821 3.042549 1.824365 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3916514 2.3502041 1.8544000 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6991320778 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) = -231.691407519 A.U. after 9 cycles Convg = 0.5386D-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 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 0.000078900 0.000057416 0.000055905 2 1 0.000008855 0.000006727 0.000016316 3 1 0.000009245 -0.000010019 0.000004681 4 6 -0.000065534 0.000015533 -0.000265046 5 6 0.000417828 -0.000034120 -0.000049349 6 1 -0.000024500 -0.000018413 0.000480065 7 1 -0.000020612 -0.000061770 -0.000001045 8 1 0.000021111 0.000005678 -0.000344660 9 6 -0.000012863 0.000057543 -0.000063186 10 1 -0.000000845 0.000006513 -0.000016566 11 1 -0.000000982 -0.000013568 0.000002781 12 6 -0.000445596 0.000906542 0.000128250 13 6 0.000231838 -0.001024526 -0.001058022 14 1 0.000017583 0.000107666 0.000612090 15 1 -0.000102338 0.000055052 0.000038316 16 1 -0.000112090 -0.000056256 0.000459469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058022 RMS 0.000306768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056637 Magnitude of corrector gradient = 0.0007286739 Magnitude of analytic gradient = 0.0021253483 Magnitude of difference = 0.0021673213 Angle between gradients (degrees)= 83.4971 Pt 47 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 0.726346 -1.098310 -0.273988 2 1 0 1.201124 -2.035034 0.004470 3 1 0 0.703640 -1.051941 -1.357463 4 6 0 1.527821 0.052443 0.279484 5 6 0 2.005740 1.051559 -0.430525 6 1 0 1.689390 0.028990 1.344855 7 1 0 2.560848 1.851749 0.020518 8 1 0 1.858724 1.113500 -1.493594 9 6 0 -0.727708 -1.097934 0.274660 10 1 0 -1.202890 -2.034534 -0.003469 11 1 0 -0.704723 -1.051379 1.358143 12 6 0 -1.529085 0.053059 -0.278805 13 6 0 -2.003609 1.053615 0.429350 14 1 0 -1.694309 0.028124 -1.341958 15 1 0 -2.559599 1.853739 -0.021232 16 1 0 -1.855438 1.116850 1.492161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086465 0.000000 3 H 1.084704 1.751806 0.000000 4 C 1.507622 2.130710 2.139750 0.000000 5 C 2.506649 3.219268 2.641854 1.315581 0.000000 6 H 2.195201 2.509029 3.072887 1.077808 2.073089 7 H 3.486399 4.117790 3.712071 2.090864 1.073261 8 H 2.768000 3.548225 2.458025 2.092640 1.074972 9 C 1.554119 2.161377 2.171336 2.531956 3.548147 10 H 2.161400 2.404027 2.536463 3.448524 4.472321 11 H 2.171178 2.536190 3.059086 2.714071 3.868888 12 C 2.532319 3.448828 2.714699 3.107468 3.676276 13 C 3.546565 4.471084 3.867204 3.673664 4.100521 14 H 2.875584 3.801713 2.630008 3.607185 3.945693 15 H 4.424467 5.409829 4.569160 4.476840 4.653315 16 H 3.832992 4.635749 4.401465 3.748332 4.313894 6 7 8 9 10 6 H 0.000000 7 H 2.415732 0.000000 8 H 3.043292 1.824972 0.000000 9 C 2.873610 4.424909 3.834944 0.000000 10 H 3.800183 5.410129 4.637249 1.086450 0.000000 11 H 2.626623 4.569611 4.403450 1.084726 1.751786 12 C 3.604917 4.477994 3.751999 1.507751 2.130788 13 C 3.940336 4.651713 4.314964 2.506196 3.219495 14 H 4.320693 4.825797 3.718209 2.194489 2.507509 15 H 4.821806 5.120618 4.715653 3.486510 4.118208 16 H 3.710922 4.712684 4.765475 2.767554 3.548796 11 12 13 14 15 11 H 0.000000 12 C 2.139849 0.000000 13 C 2.642114 1.314447 0.000000 14 H 3.071670 1.076205 2.069983 0.000000 15 H 3.712540 2.090634 1.073474 2.413693 0.000000 16 H 2.458317 2.091526 1.074952 3.040316 1.824612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3925048 2.3505197 1.8546735 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7107297823 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) = -231.691406826 A.U. after 9 cycles Convg = 0.5945D-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 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 -0.000025730 0.000015135 0.000108901 2 1 -0.000004584 0.000001636 0.000013459 3 1 0.000008713 -0.000004062 0.000002232 4 6 -0.000023551 0.000334785 0.000308084 5 6 0.000250804 -0.000395809 -0.000257166 6 1 -0.000041667 0.000092105 -0.000620324 7 1 0.000056652 0.000064945 -0.000027399 8 1 0.000083718 -0.000082261 0.000397968 9 6 -0.000037101 0.000033033 -0.000094486 10 1 -0.000003794 0.000003802 -0.000011789 11 1 -0.000013720 0.000000432 -0.000009305 12 6 0.000610893 -0.000663025 -0.000210762 13 6 -0.000986631 0.000721680 0.001356066 14 1 0.000035069 -0.000056120 -0.000593756 15 1 0.000076154 -0.000069012 -0.000008992 16 1 0.000014775 0.000002736 -0.000352731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356066 RMS 0.000346894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000064980 Magnitude of corrector gradient = 0.0007237298 Magnitude of analytic gradient = 0.0024033522 Magnitude of difference = 0.0022620206 Angle between gradients (degrees)= 70.1166 Pt 47 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 0.726305 -1.098445 -0.273972 2 1 0 1.201157 -2.035172 0.004318 3 1 0 0.703430 -1.052065 -1.357461 4 6 0 1.528277 0.052244 0.279186 5 6 0 2.005163 1.051862 -0.430090 6 1 0 1.693551 0.027577 1.342214 7 1 0 2.561759 1.851619 0.020286 8 1 0 1.855717 1.114996 -1.491715 9 6 0 -0.727528 -1.097951 0.274584 10 1 0 -1.202900 -2.034501 -0.003427 11 1 0 -0.704870 -1.051057 1.358037 12 6 0 -1.528187 0.053034 -0.279448 13 6 0 -2.005095 1.053583 0.430437 14 1 0 -1.691265 0.028378 -1.344379 15 1 0 -2.559589 1.853883 -0.021085 16 1 0 -1.855453 1.116952 1.492156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086456 0.000000 3 H 1.084723 1.751763 0.000000 4 C 1.507723 2.130696 2.139739 0.000000 5 C 2.506725 3.219459 2.642165 1.315192 0.000000 6 H 2.194435 2.507459 3.071516 1.076082 2.070585 7 H 3.486883 4.118086 3.712539 2.091139 1.073428 8 H 2.767272 3.548256 2.458036 2.091112 1.073949 9 C 1.553880 2.161309 2.171017 2.532119 3.547656 10 H 2.161302 2.404070 2.536273 3.448725 4.472063 11 H 2.171165 2.536529 3.058960 2.714431 3.868326 12 C 2.531535 3.448253 2.713571 3.107096 3.674903 13 C 3.547952 4.472364 3.868648 3.675632 4.101546 14 H 2.874048 3.800438 2.627183 3.605827 3.942972 15 H 4.424624 5.410047 4.569215 4.477356 4.652686 16 H 3.833102 4.635991 4.401458 3.748937 4.313192 6 7 8 9 10 6 H 0.000000 7 H 2.414210 0.000000 8 H 3.039725 1.824076 0.000000 9 C 2.875460 4.425385 3.832767 0.000000 10 H 3.801623 5.410651 4.635674 1.086460 0.000000 11 H 2.629852 4.570117 4.401077 1.084704 1.751793 12 C 3.606942 4.477991 3.748088 1.507572 2.130681 13 C 3.945124 4.654164 4.313272 2.507103 3.219940 14 H 4.321430 4.824389 3.712618 2.195096 2.508410 15 H 4.825265 5.121516 4.712074 3.486716 4.118306 16 H 3.715461 4.713587 4.761961 2.767759 3.548838 11 12 13 14 15 11 H 0.000000 12 C 2.139679 0.000000 13 C 2.642071 1.316235 0.000000 14 H 3.072655 1.077627 2.073525 0.000000 15 H 3.712228 2.091315 1.073227 2.416105 0.000000 16 H 2.458067 2.092272 1.074083 3.042677 1.824493 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3916422 2.3502706 1.8544282 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7007169504 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) = -231.691407422 A.U. after 9 cycles Convg = 0.6207D-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 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 0.000086334 0.000060881 0.000055597 2 1 0.000008873 0.000006024 0.000016209 3 1 0.000008221 -0.000010056 0.000004804 4 6 -0.000068475 -0.000012936 -0.000401934 5 6 0.000437266 -0.000000631 -0.000071982 6 1 -0.000025034 -0.000033448 0.000673170 7 1 -0.000023483 -0.000071403 0.000007646 8 1 0.000008294 0.000018394 -0.000389661 9 6 -0.000014312 0.000054387 -0.000068892 10 1 -0.000000096 0.000004782 -0.000016407 11 1 -0.000003935 -0.000010259 0.000000289 12 6 -0.000459971 0.000923180 0.000268256 13 6 0.000220067 -0.001026455 -0.000865407 14 1 0.000031119 0.000107801 0.000498024 15 1 -0.000103096 0.000057458 0.000029799 16 1 -0.000101771 -0.000067720 0.000260490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026455 RMS 0.000300825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000058179 Magnitude of corrector gradient = 0.0007374211 Magnitude of analytic gradient = 0.0020841750 Magnitude of difference = 0.0021071492 Angle between gradients (degrees)= 81.6290 Pt 47 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 0.726354 -1.098327 -0.274017 2 1 0 1.201126 -2.035066 0.004410 3 1 0 0.703613 -1.051941 -1.357491 4 6 0 1.527857 0.052410 0.279452 5 6 0 2.005702 1.051589 -0.430512 6 1 0 1.689273 0.028935 1.345002 7 1 0 2.560806 1.851753 0.020599 8 1 0 1.858594 1.113630 -1.493545 9 6 0 -0.727690 -1.097943 0.274668 10 1 0 -1.202880 -2.034550 -0.003431 11 1 0 -0.704703 -1.051357 1.358149 12 6 0 -1.529086 0.053038 -0.278790 13 6 0 -2.003647 1.053636 0.429399 14 1 0 -1.693977 0.028131 -1.342222 15 1 0 -2.559546 1.853763 -0.021274 16 1 0 -1.855047 1.116982 1.491873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086466 0.000000 3 H 1.084706 1.751807 0.000000 4 C 1.507625 2.130717 2.139755 0.000000 5 C 2.506664 3.219307 2.641887 1.315577 0.000000 6 H 2.195258 2.509098 3.072993 1.077962 2.073258 7 H 3.486400 4.117809 3.712106 2.090842 1.073267 8 H 2.768027 3.548298 2.458086 2.092628 1.074955 9 C 1.554123 2.161381 2.171334 2.531961 3.548127 10 H 2.161406 2.404019 2.536478 3.448529 4.472322 11 H 2.171196 2.536232 3.059094 2.714076 3.868848 12 C 2.532325 3.448830 2.714686 3.107496 3.676255 13 C 3.546638 4.471159 3.867258 3.673752 4.100528 14 H 2.875409 3.801555 2.629682 3.607025 3.945417 15 H 4.424461 5.409833 4.569113 4.476848 4.653219 16 H 3.832700 4.635530 4.401118 3.747974 4.313377 6 7 8 9 10 6 H 0.000000 7 H 2.415839 0.000000 8 H 3.043449 1.824981 0.000000 9 C 2.873531 4.424868 3.834905 0.000000 10 H 3.800105 5.410107 4.637252 1.086452 0.000000 11 H 2.626466 4.569533 4.403387 1.084725 1.751784 12 C 3.604874 4.477971 3.751914 1.507749 2.130788 13 C 3.940304 4.651702 4.314883 2.506252 3.219544 14 H 4.320597 4.825562 3.717791 2.194559 2.507628 15 H 4.821739 5.120523 4.715436 3.486523 4.118233 16 H 3.710474 4.712142 4.764856 2.767384 3.548719 11 12 13 14 15 11 H 0.000000 12 C 2.139828 0.000000 13 C 2.642126 1.314510 0.000000 14 H 3.071801 1.076428 2.070313 0.000000 15 H 3.712543 2.090640 1.073468 2.413927 0.000000 16 H 2.458225 2.091285 1.074684 3.040335 1.824494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3923216 2.3505458 1.8546739 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7096030423 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) = -231.691407169 A.U. after 9 cycles Convg = 0.5928D-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 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 -0.000026151 0.000014578 0.000106030 2 1 -0.000004620 0.000003254 0.000013386 3 1 0.000009190 -0.000004630 0.000002284 4 6 -0.000039050 0.000327640 0.000419038 5 6 0.000258110 -0.000391970 -0.000231554 6 1 -0.000038452 0.000097415 -0.000733431 7 1 0.000052085 0.000065450 -0.000033262 8 1 0.000089318 -0.000085853 0.000385206 9 6 -0.000035092 0.000036627 -0.000087902 10 1 -0.000003571 0.000005971 -0.000011814 11 1 -0.000010395 -0.000003161 -0.000006831 12 6 0.000588209 -0.000611313 -0.000337756 13 6 -0.000934134 0.000648444 0.001095264 14 1 0.000022069 -0.000048410 -0.000425676 15 1 0.000070316 -0.000064379 0.000000083 16 1 0.000002169 0.000010339 -0.000153065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095264 RMS 0.000317717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000057937 Magnitude of corrector gradient = 0.0007176299 Magnitude of analytic gradient = 0.0022012051 Magnitude of difference = 0.0020570063 Angle between gradients (degrees)= 69.0616 Pt 47 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 0.726297 -1.098430 -0.273971 2 1 0 1.201154 -2.035161 0.004303 3 1 0 0.703425 -1.052029 -1.357460 4 6 0 1.528238 0.052256 0.279220 5 6 0 2.005193 1.051852 -0.430106 6 1 0 1.693554 0.027580 1.342188 7 1 0 2.561700 1.851637 0.020290 8 1 0 1.855832 1.114939 -1.491790 9 6 0 -0.727537 -1.097946 0.274594 10 1 0 -1.202901 -2.034507 -0.003398 11 1 0 -0.704836 -1.051057 1.358051 12 6 0 -1.528230 0.053032 -0.279429 13 6 0 -2.004981 1.053598 0.430346 14 1 0 -1.691759 0.028264 -1.344024 15 1 0 -2.559587 1.853882 -0.021096 16 1 0 -1.855613 1.116957 1.492310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086458 0.000000 3 H 1.084723 1.751765 0.000000 4 C 1.507716 2.130698 2.139739 0.000000 5 C 2.506724 3.219446 2.642140 1.315226 0.000000 6 H 2.194414 2.507447 3.071483 1.076029 2.070574 7 H 3.486860 4.118074 3.712501 2.091138 1.073412 8 H 2.767297 3.548242 2.458015 2.091193 1.073994 9 C 1.553884 2.161314 2.171027 2.532096 3.547682 10 H 2.161308 2.404068 2.536301 3.448706 4.472086 11 H 2.171147 2.536512 3.058954 2.714368 3.868332 12 C 2.531558 3.448274 2.713594 3.107103 3.674973 13 C 3.547840 4.472276 3.868511 3.675481 4.101449 14 H 2.874273 3.800612 2.627569 3.606088 3.943404 15 H 4.424605 5.410035 4.569184 4.477316 4.652716 16 H 3.833269 4.636145 4.401633 3.749083 4.313438 6 7 8 9 10 6 H 0.000000 7 H 2.414182 0.000000 8 H 3.039756 1.824106 0.000000 9 C 2.875456 4.425358 3.832854 0.000000 10 H 3.801612 5.410628 4.635749 1.086460 0.000000 11 H 2.629826 4.570065 4.401154 1.084709 1.751795 12 C 3.606963 4.477984 3.748245 1.507582 2.130692 13 C 3.945039 4.653986 4.313264 2.507043 3.219915 14 H 4.321582 4.824723 3.713233 2.194994 2.508243 15 H 4.825260 5.121455 4.712208 3.486708 4.118310 16 H 3.715625 4.713730 4.762319 2.767885 3.548930 11 12 13 14 15 11 H 0.000000 12 C 2.139704 0.000000 13 C 2.642080 1.316132 0.000000 14 H 3.072484 1.077365 2.073115 0.000000 15 H 3.712253 2.091291 1.073240 2.415812 0.000000 16 H 2.458170 2.092410 1.074287 3.042514 1.824565 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3917075 2.3502971 1.8544444 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7019241202 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) = -231.691407914 A.U. after 9 cycles Convg = 0.5411D-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 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 0.000082776 0.000058791 0.000055950 2 1 0.000007561 0.000006565 0.000016660 3 1 0.000008397 -0.000009283 0.000006180 4 6 -0.000042537 0.000017061 -0.000476989 5 6 0.000406791 -0.000034571 -0.000075716 6 1 -0.000028311 -0.000029851 0.000711316 7 1 -0.000011171 -0.000064160 0.000009345 8 1 0.000008361 0.000016095 -0.000354759 9 6 -0.000018343 0.000050674 -0.000070187 10 1 0.000000260 0.000005218 -0.000016697 11 1 -0.000007106 -0.000007290 -0.000003474 12 6 -0.000413563 0.000833317 0.000380588 13 6 0.000148882 -0.000917111 -0.000614829 14 1 0.000040858 0.000096460 0.000302200 15 1 -0.000095751 0.000048054 0.000021686 16 1 -0.000087105 -0.000069970 0.000108724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917111 RMS 0.000268196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046421 Magnitude of corrector gradient = 0.0007089667 Magnitude of analytic gradient = 0.0018581145 Magnitude of difference = 0.0018463672 Angle between gradients (degrees)= 78.0362 Pt 47 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 0.726350 -1.098328 -0.274046 2 1 0 1.201118 -2.035087 0.004318 3 1 0 0.703547 -1.051917 -1.357522 4 6 0 1.527957 0.052377 0.279375 5 6 0 2.005663 1.051620 -0.430475 6 1 0 1.689610 0.028769 1.344833 7 1 0 2.560914 1.851726 0.020612 8 1 0 1.858261 1.113851 -1.493350 9 6 0 -0.727669 -1.097931 0.274684 10 1 0 -1.202868 -2.034552 -0.003361 11 1 0 -0.704673 -1.051293 1.358160 12 6 0 -1.529061 0.053024 -0.278798 13 6 0 -2.003805 1.053634 0.429515 14 1 0 -1.693573 0.028145 -1.342564 15 1 0 -2.559549 1.853768 -0.021292 16 1 0 -1.854854 1.117082 1.491738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086467 0.000000 3 H 1.084709 1.751802 0.000000 4 C 1.507638 2.130724 2.139755 0.000000 5 C 2.506669 3.219332 2.641929 1.315514 0.000000 6 H 2.195220 2.509005 3.072934 1.077910 2.073122 7 H 3.486441 4.117842 3.712170 2.090841 1.073290 8 H 2.767970 3.548331 2.458122 2.092458 1.074850 9 C 1.554115 2.161383 2.171311 2.532011 3.548087 10 H 2.161404 2.403999 2.536483 3.448568 4.472310 11 H 2.171206 2.536292 3.059087 2.714129 3.868769 12 C 2.532294 3.448803 2.714605 3.107558 3.676204 13 C 3.546785 4.471300 3.867376 3.674017 4.100662 14 H 2.875187 3.801349 2.629248 3.606873 3.945093 15 H 4.424464 5.409849 4.569060 4.476954 4.653175 16 H 3.832577 4.635467 4.400938 3.747910 4.313095 6 7 8 9 10 6 H 0.000000 7 H 2.415762 0.000000 8 H 3.043210 1.824900 0.000000 9 C 2.873658 4.424908 3.834704 0.000000 10 H 3.800178 5.410156 4.637135 1.086454 0.000000 11 H 2.626652 4.569531 4.403133 1.084723 1.751781 12 C 3.605081 4.478043 3.751592 1.507737 2.130784 13 C 3.940745 4.651969 4.314695 2.506338 3.219593 14 H 4.320652 4.825387 3.717125 2.194655 2.507783 15 H 4.822060 5.120635 4.715027 3.486533 4.118244 16 H 3.710691 4.711998 4.764240 2.767318 3.548691 11 12 13 14 15 11 H 0.000000 12 C 2.139804 0.000000 13 C 2.642128 1.314652 0.000000 14 H 3.071973 1.076699 2.070781 0.000000 15 H 3.712523 2.090668 1.073448 2.414244 0.000000 16 H 2.458171 2.091210 1.074491 3.040570 1.824435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3922778 2.3504746 1.8546225 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7080249010 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) = -231.691407981 A.U. after 9 cycles Convg = 0.4822D-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 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 -0.000020069 0.000019247 0.000095313 2 1 -0.000003923 0.000005406 0.000014155 3 1 0.000009112 -0.000005832 0.000002512 4 6 -0.000069931 0.000265255 0.000452932 5 6 0.000292584 -0.000324783 -0.000217007 6 1 -0.000034671 0.000089527 -0.000692528 7 1 0.000040809 0.000050319 -0.000034380 8 1 0.000086450 -0.000079252 0.000304062 9 6 -0.000029318 0.000040180 -0.000078588 10 1 -0.000002984 0.000007722 -0.000012724 11 1 -0.000008343 -0.000005936 -0.000004422 12 6 0.000515759 -0.000491854 -0.000420615 13 6 -0.000829066 0.000506106 0.000814295 14 1 0.000014606 -0.000030333 -0.000221554 15 1 0.000054505 -0.000052955 0.000009842 16 1 -0.000015521 0.000007182 -0.000011292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829066 RMS 0.000269496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040817 Magnitude of corrector gradient = 0.0006877307 Magnitude of analytic gradient = 0.0018671202 Magnitude of difference = 0.0017104363 Angle between gradients (degrees)= 66.2694 Pt 47 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 Mar 22 13:11:11 2011. Job cpu time: 0 days 0 hours 28 minutes 1.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1