Entering Link 1 = C:\G09W\l1.exe PID= 436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Boat_TS\Boat_TS_DFT_6_31G_opt.chk ---------------------------------------------------------------------- # opt=(calcfc,tight,ts,noeigen) rb3lyp/6-31g(d) scrf=check geom=connec tivity genchk ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ Boat TS DFT 6-31G optimisation ------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07019 1.20645 -0.17847 C 1.38952 0. 0.41413 C 1.07094 -1.20634 -0.17847 C -1.07087 -1.20638 -0.17852 C -1.38952 -0.00009 0.41413 C -1.07025 1.2064 -0.17842 H 1.2759 2.12402 0.34023 H 1.56702 -0.00001 1.47576 H -1.56702 -0.00015 1.47576 H -1.0963 1.28084 -1.24976 H -1.27599 2.12394 0.34035 H 1.09619 1.28082 -1.24982 H 1.27615 -2.12389 0.34046 H 1.09633 -1.28093 -1.24978 H -1.09622 -1.28091 -1.24984 H -1.27605 -2.12398 0.34034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1418 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3626 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6479 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8588 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0438 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3883 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7026 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6901 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.464 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4634 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3364 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6573 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8859 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0156 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3528 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.712 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3361 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3535 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0149 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8854 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6579 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.7121 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6901 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4633 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.464 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.363 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3876 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0446 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8592 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6473 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7025 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.833 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.872 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.041 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3361 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3358 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9593 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0033 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1351 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3564 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3631 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5051 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0035 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1282 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0036 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5122 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8165 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9755 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3033 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8885 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2705 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9916 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0033 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1415 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3514 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3447 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5106 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0034 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1483 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0036 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5035 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8195 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8855 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3008 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9942 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9777 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2727 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8299 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3384 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0389 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.875 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9567 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.334 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070186 1.206445 -0.178471 2 6 0 1.389518 -0.000001 0.414132 3 6 0 1.070940 -1.206337 -0.178469 4 6 0 -1.070872 -1.206379 -0.178522 5 6 0 -1.389518 -0.000089 0.414131 6 6 0 -1.070254 1.206403 -0.178418 7 1 0 1.275902 2.124020 0.340235 8 1 0 1.567018 -0.000007 1.475763 9 1 0 -1.567018 -0.000152 1.475763 10 1 0 -1.096296 1.280844 -1.249763 11 1 0 -1.275994 2.123936 0.340352 12 1 0 1.096185 1.280820 -1.249822 13 1 0 1.276146 -2.123893 0.340457 14 1 0 1.096329 -1.280933 -1.249783 15 1 0 -1.096218 -1.280909 -1.249842 16 1 0 -1.276054 -2.123977 0.340340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381544 0.000000 3 C 2.412782 1.381272 0.000000 4 C 3.225810 2.803588 2.141812 0.000000 5 C 2.803043 2.779036 2.803580 1.381271 0.000000 6 C 2.140441 2.803035 3.225837 2.412782 1.381545 7 H 1.073926 2.128341 3.376734 4.107068 3.409071 8 H 2.106860 1.076368 2.106611 3.339230 3.141364 9 H 3.338744 3.141364 3.339190 2.106609 1.076368 10 H 2.418026 3.253980 3.468523 2.708225 2.120216 11 H 2.572067 3.409033 4.107066 3.376729 2.128336 12 H 1.074245 2.120210 2.708206 3.468426 3.253950 13 H 3.376812 2.128191 1.073920 2.572871 3.409067 14 H 2.708402 2.120226 1.074208 2.418660 3.254014 15 H 3.468151 3.253985 2.418672 1.074208 2.120220 16 H 4.106789 3.409104 2.572860 1.073920 2.128196 6 7 8 9 10 6 C 0.000000 7 H 2.572056 0.000000 8 H 3.338704 2.426038 0.000000 9 H 2.106861 3.726087 3.134036 0.000000 10 H 1.074244 2.977644 4.020238 3.048118 0.000000 11 H 1.073926 2.551896 3.725991 2.426026 1.808746 12 H 2.418038 1.808747 3.048117 4.020244 2.192482 13 H 4.106787 4.247913 2.425782 3.725960 4.444043 14 H 3.468248 3.762194 3.048101 4.020251 3.371988 15 H 2.708384 4.443966 4.020256 3.048100 2.561753 16 H 3.376817 4.955598 3.726056 2.425794 3.762120 11 12 13 14 15 11 H 0.000000 12 H 2.977707 0.000000 13 H 4.955550 3.762107 0.000000 14 H 4.444050 2.561752 1.808807 0.000000 15 H 3.762181 3.371808 2.977883 2.192547 0.000000 16 H 4.247913 4.443959 2.552200 2.977821 1.808807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070186 1.206445 0.178471 2 6 0 -1.389518 -0.000001 -0.414132 3 6 0 -1.070940 -1.206337 0.178469 4 6 0 1.070872 -1.206379 0.178522 5 6 0 1.389518 -0.000089 -0.414131 6 6 0 1.070254 1.206403 0.178418 7 1 0 -1.275902 2.124020 -0.340235 8 1 0 -1.567018 -0.000007 -1.475763 9 1 0 1.567018 -0.000152 -1.475763 10 1 0 1.096296 1.280844 1.249763 11 1 0 1.275994 2.123936 -0.340352 12 1 0 -1.096185 1.280820 1.249822 13 1 0 -1.276146 -2.123893 -0.340457 14 1 0 -1.096329 -1.280933 1.249783 15 1 0 1.096218 -1.280909 1.249842 16 1 0 1.276054 -2.123977 -0.340340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345343 3.7573931 2.3797372 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8156000876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 2269316 trying DSYEV. SCF Done: E(RB3LYP) = -234.540465209 A.U. after 12 cycles Convg = 0.7539D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.55D-01 2.43D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 3.47D-02 6.99D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.18D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.68D-07 8.35D-05. 21 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 1.89D-06. Inverted reduced A of dimension 201 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17906 -10.17906 -10.17901 -10.17901 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80355 -0.75961 -0.69092 -0.63895 Alpha occ. eigenvalues -- -0.56781 -0.52637 -0.48257 -0.45118 -0.43956 Alpha occ. eigenvalues -- -0.39950 -0.38163 -0.37373 -0.35306 -0.34425 Alpha occ. eigenvalues -- -0.33467 -0.23442 -0.20699 Alpha virt. eigenvalues -- 0.00111 0.02197 0.09750 0.11803 0.13194 Alpha virt. eigenvalues -- 0.14515 0.14690 0.17900 0.18953 0.19801 Alpha virt. eigenvalues -- 0.20297 0.23939 0.24201 0.26947 0.33076 Alpha virt. eigenvalues -- 0.36948 0.41461 0.48172 0.50549 0.54219 Alpha virt. eigenvalues -- 0.55706 0.55973 0.57929 0.61227 0.62059 Alpha virt. eigenvalues -- 0.64044 0.64990 0.67847 0.72204 0.74139 Alpha virt. eigenvalues -- 0.78761 0.80575 0.84675 0.86295 0.88318 Alpha virt. eigenvalues -- 0.88547 0.89235 0.90496 0.91760 0.93645 Alpha virt. eigenvalues -- 0.95252 0.96988 0.99368 1.02597 1.13105 Alpha virt. eigenvalues -- 1.15332 1.22159 1.24601 1.29322 1.42454 Alpha virt. eigenvalues -- 1.52167 1.55475 1.56361 1.63358 1.66371 Alpha virt. eigenvalues -- 1.73479 1.77662 1.82314 1.86832 1.91854 Alpha virt. eigenvalues -- 1.97195 2.03236 2.05933 2.07494 2.09977 Alpha virt. eigenvalues -- 2.10167 2.17853 2.19823 2.27081 2.27180 Alpha virt. eigenvalues -- 2.32415 2.33696 2.38894 2.52140 2.53157 Alpha virt. eigenvalues -- 2.59513 2.60984 2.77428 2.82979 2.87329 Alpha virt. eigenvalues -- 2.92594 4.14240 4.27749 4.31843 4.40358 Alpha virt. eigenvalues -- 4.43182 4.54744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096598 0.575689 -0.041893 -0.025121 -0.029055 0.108987 2 C 0.575689 4.717534 0.576235 -0.028998 -0.050026 -0.029054 3 C -0.041893 0.576235 5.096503 0.108317 -0.028997 -0.025121 4 C -0.025121 -0.028998 0.108317 5.096497 0.576238 -0.041893 5 C -0.029055 -0.050026 -0.028997 0.576238 4.717534 0.575687 6 C 0.108987 -0.029054 -0.025121 -0.041893 0.575687 5.096604 7 H 0.366585 -0.025941 0.005718 0.000256 0.000406 -0.008873 8 H -0.056220 0.380596 -0.056201 0.000436 -0.001397 0.000437 9 H 0.000437 -0.001397 0.000435 -0.056201 0.380596 -0.056219 10 H -0.014668 -0.001674 0.001408 -0.009745 -0.035266 0.372675 11 H -0.008873 0.000405 0.000256 0.005718 -0.025941 0.366585 12 H 0.372675 -0.035267 -0.009745 0.001409 -0.001674 -0.014668 13 H 0.005718 -0.025936 0.366588 -0.008811 0.000404 0.000256 14 H -0.009750 -0.035269 0.372698 -0.014615 -0.001677 0.001406 15 H 0.001407 -0.001678 -0.014615 0.372698 -0.035271 -0.009750 16 H 0.000256 0.000404 -0.008812 0.366588 -0.025936 0.005718 7 8 9 10 11 12 1 C 0.366585 -0.056220 0.000437 -0.014668 -0.008873 0.372675 2 C -0.025941 0.380596 -0.001397 -0.001674 0.000405 -0.035267 3 C 0.005718 -0.056201 0.000435 0.001408 0.000256 -0.009745 4 C 0.000256 0.000436 -0.056201 -0.009745 0.005718 0.001409 5 C 0.000406 -0.001397 0.380596 -0.035266 -0.025941 -0.001674 6 C -0.008873 0.000437 -0.056219 0.372675 0.366585 -0.014668 7 H 0.567278 -0.007514 0.000077 0.001112 -0.002163 -0.042027 8 H -0.007514 0.619659 -0.000456 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000456 0.619659 0.006182 -0.007514 -0.000072 10 H 0.001112 -0.000072 0.006182 0.574843 -0.042027 -0.005126 11 H -0.002163 0.000077 -0.007514 -0.042027 0.567279 0.001113 12 H -0.042027 0.006183 -0.000072 -0.005126 0.001113 0.574845 13 H -0.000240 -0.007524 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006184 -0.000071 -0.000225 -0.000011 0.005330 15 H -0.000011 -0.000071 0.006184 0.005330 -0.000053 -0.000225 16 H -0.000002 0.000077 -0.007524 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005718 -0.009750 0.001407 0.000256 2 C -0.025936 -0.035269 -0.001678 0.000404 3 C 0.366588 0.372698 -0.014615 -0.008812 4 C -0.008811 -0.014615 0.372698 0.366588 5 C 0.000404 -0.001677 -0.035271 -0.025936 6 C 0.000256 0.001406 -0.009750 0.005718 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007524 0.006184 -0.000071 0.000077 9 H 0.000077 -0.000071 0.006184 -0.007524 10 H -0.000011 -0.000225 0.005330 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005330 -0.000225 -0.000011 13 H 0.567266 -0.042054 0.001107 -0.002158 14 H -0.042054 0.574818 -0.005112 0.001107 15 H 0.001107 -0.005112 0.574821 -0.042054 16 H -0.002158 0.001107 -0.042054 0.567265 Mulliken atomic charges: 1 1 C -0.342774 2 C -0.015624 3 C -0.342776 4 C -0.342773 5 C -0.015624 6 C -0.342777 7 H 0.145391 8 H 0.115806 9 H 0.115806 10 H 0.147314 11 H 0.145389 12 H 0.147313 13 H 0.145371 14 H 0.147294 15 H 0.147292 16 H 0.145372 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050071 2 C 0.100182 3 C -0.050111 4 C -0.050109 5 C 0.100182 6 C -0.050073 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.860967 2 C -0.426045 3 C -0.860676 4 C -0.860670 5 C -0.426045 6 C -0.860973 7 H 0.496119 8 H 0.400197 9 H 0.400197 10 H 0.377675 11 H 0.496113 12 H 0.377664 13 H 0.496023 14 H 0.377686 15 H 0.377674 16 H 0.496029 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012816 2 C -0.025849 3 C 0.013033 4 C 0.013034 5 C -0.025849 6 C 0.012815 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.6383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0559 Tot= 0.0559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6494 YY= -35.5364 ZZ= -35.4702 XY= 0.0001 XZ= 0.0000 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7641 YY= 2.3489 ZZ= 2.4152 XY= 0.0001 XZ= 0.0000 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0041 ZZZ= 1.1649 XYY= 0.0000 XXY= 0.0059 XXZ= -2.1690 XZZ= 0.0000 YZZ= -0.0016 YYZ= -1.5981 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.4800 YYYY= -311.9716 ZZZZ= -93.8016 XXXY= 0.0008 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= -0.0012 ZZZX= 0.0000 ZZZY= -0.0011 XXYY= -115.8997 XXZZ= -75.5472 YYZZ= -68.7241 XXYZ= 0.0005 YYXZ= 0.0000 ZZXY= 0.0004 N-N= 2.288156000876D+02 E-N=-1.000050876946D+03 KE= 2.325250051865D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.740 0.001 133.504 0.000 -0.038 79.730 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002588874 0.002067418 0.001201085 2 6 0.009638823 -0.000008637 -0.002345750 3 6 -0.002408874 -0.002071144 0.001237511 4 6 0.002408897 -0.002071149 0.001237302 5 6 -0.009638830 -0.000008585 -0.002345732 6 6 0.002588850 0.002067430 0.001201268 7 1 0.002889110 0.008252304 0.003784752 8 1 0.001005517 0.000002878 0.010224232 9 1 -0.001005512 0.000002357 0.010224225 10 1 -0.000774623 0.001044425 -0.008932876 11 1 -0.002889537 0.008252139 0.003784934 12 1 0.000774407 0.001044316 -0.008932950 13 1 0.002894358 -0.008253679 0.003782373 14 1 0.000748865 -0.001033170 -0.008951249 15 1 -0.000748646 -0.001033057 -0.008951313 16 1 -0.002893930 -0.008253844 0.003782187 ------------------------------------------------------------------- Cartesian Forces: Max 0.010224232 RMS 0.004885429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012849427 RMS 0.004346018 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03696 0.00248 0.00748 0.00942 0.01300 Eigenvalues --- 0.01492 0.02536 0.02667 0.03226 0.03330 Eigenvalues --- 0.03969 0.04138 0.04417 0.05091 0.05417 Eigenvalues --- 0.05565 0.05581 0.05660 0.05893 0.06178 Eigenvalues --- 0.07159 0.07240 0.08411 0.11009 0.11045 Eigenvalues --- 0.12235 0.13659 0.18806 0.37755 0.38005 Eigenvalues --- 0.38209 0.38333 0.38589 0.38817 0.38876 Eigenvalues --- 0.38882 0.38888 0.39101 0.40952 0.46166 Eigenvalues --- 0.46442 0.55008 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 -0.56637 0.56537 0.12132 -0.12131 -0.12115 D34 D38 D5 D18 D33 1 0.12114 0.11913 -0.11912 -0.11904 0.11904 RFO step: Lambda0=2.611645788D-07 Lambda=-4.89378052D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02862459 RMS(Int)= 0.00011695 Iteration 2 RMS(Cart)= 0.00010718 RMS(Int)= 0.00003722 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.01285 0.00000 0.02211 0.02211 2.63285 R2 4.04485 0.00641 0.00000 0.09016 0.09016 4.13501 R3 2.02943 0.00943 0.00000 0.02368 0.02368 2.05310 R4 2.03003 0.00900 0.00000 0.02284 0.02284 2.05287 R5 2.61023 0.01283 0.00000 0.02260 0.02260 2.63282 R6 2.03404 0.01025 0.00000 0.02641 0.02641 2.06045 R7 4.04744 0.00655 0.00000 0.08762 0.08762 4.13506 R8 2.02942 0.00943 0.00000 0.02369 0.02369 2.05310 R9 2.02996 0.00902 0.00000 0.02291 0.02291 2.05286 R10 2.61022 0.01283 0.00000 0.02260 0.02260 2.63282 R11 2.02996 0.00902 0.00000 0.02291 0.02291 2.05286 R12 2.02941 0.00943 0.00000 0.02369 0.02369 2.05310 R13 2.61074 0.01285 0.00000 0.02210 0.02211 2.63285 R14 2.03404 0.01025 0.00000 0.02641 0.02641 2.06045 R15 2.03003 0.00900 0.00000 0.02284 0.02284 2.05287 R16 2.02943 0.00943 0.00000 0.02368 0.02368 2.05310 A1 1.80402 0.00060 0.00000 0.00497 0.00490 1.80891 A2 2.08825 -0.00013 0.00000 -0.00007 -0.00017 2.08808 A3 2.07448 -0.00010 0.00000 -0.00001 -0.00001 2.07447 A4 1.76355 0.00091 0.00000 0.01484 0.01483 1.77838 A5 1.59503 -0.00047 0.00000 -0.00958 -0.00956 1.58547 A6 2.00194 -0.00033 0.00000 -0.00565 -0.00561 1.99632 A7 2.12389 0.00036 0.00000 0.00716 0.00712 2.13102 A8 2.05013 -0.00035 0.00000 -0.00512 -0.00512 2.04501 A9 2.05012 -0.00034 0.00000 -0.00511 -0.00511 2.04501 A10 1.80356 0.00058 0.00000 0.00542 0.00535 1.80891 A11 2.08841 -0.00012 0.00000 -0.00025 -0.00036 2.08805 A12 2.07495 -0.00010 0.00000 -0.00045 -0.00045 2.07450 A13 1.76305 0.00093 0.00000 0.01531 0.01531 1.77836 A14 1.59441 -0.00048 0.00000 -0.00896 -0.00893 1.58548 A15 2.00210 -0.00033 0.00000 -0.00580 -0.00577 1.99633 A16 1.80356 0.00058 0.00000 0.00543 0.00535 1.80891 A17 1.59442 -0.00048 0.00000 -0.00896 -0.00893 1.58549 A18 1.76304 0.00093 0.00000 0.01531 0.01531 1.77835 A19 2.07494 -0.00010 0.00000 -0.00045 -0.00045 2.07449 A20 2.08842 -0.00012 0.00000 -0.00025 -0.00036 2.08806 A21 2.00210 -0.00033 0.00000 -0.00580 -0.00577 1.99633 A22 2.12389 0.00036 0.00000 0.00716 0.00712 2.13102 A23 2.05012 -0.00034 0.00000 -0.00511 -0.00511 2.04501 A24 2.05013 -0.00035 0.00000 -0.00512 -0.00512 2.04501 A25 1.80402 0.00060 0.00000 0.00496 0.00489 1.80892 A26 1.59501 -0.00047 0.00000 -0.00958 -0.00955 1.58546 A27 1.76356 0.00091 0.00000 0.01484 0.01483 1.77839 A28 2.07449 -0.00010 0.00000 -0.00001 -0.00001 2.07447 A29 2.08824 -0.00013 0.00000 -0.00007 -0.00017 2.08807 A30 2.00194 -0.00033 0.00000 -0.00565 -0.00561 1.99632 D1 1.13155 -0.00143 0.00000 -0.01495 -0.01496 1.11659 D2 -1.63837 -0.00038 0.00000 -0.00445 -0.00445 -1.64282 D3 3.07250 0.00006 0.00000 0.00699 0.00697 3.07946 D4 0.30257 0.00111 0.00000 0.01749 0.01748 0.32005 D5 -0.59927 -0.00121 0.00000 -0.00652 -0.00651 -0.60578 D6 2.91399 -0.00015 0.00000 0.00398 0.00400 2.91799 D7 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D8 -2.09675 0.00014 0.00000 0.00197 0.00200 -2.09476 D9 2.17043 0.00048 0.00000 0.00817 0.00825 2.17868 D10 -2.17055 -0.00048 0.00000 -0.00814 -0.00821 -2.17876 D11 2.01594 -0.00034 0.00000 -0.00618 -0.00624 2.00971 D12 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D13 2.09663 -0.00014 0.00000 -0.00194 -0.00196 2.09467 D14 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D15 -2.01607 0.00034 0.00000 0.00622 0.00627 -2.00979 D16 -1.13126 0.00145 0.00000 0.01470 0.01471 -1.11655 D17 -3.07135 -0.00006 0.00000 -0.00805 -0.00803 -3.07938 D18 0.59871 0.00119 0.00000 0.00714 0.00714 0.60584 D19 1.63866 0.00039 0.00000 0.00419 0.00420 1.64286 D20 -0.30143 -0.00111 0.00000 -0.01855 -0.01854 -0.31996 D21 -2.91455 0.00014 0.00000 -0.00336 -0.00338 -2.91793 D22 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D23 2.09686 -0.00015 0.00000 -0.00214 -0.00216 2.09470 D24 -2.17034 -0.00048 0.00000 -0.00830 -0.00838 -2.17872 D25 2.17022 0.00049 0.00000 0.00833 0.00842 2.17864 D26 -2.01604 0.00034 0.00000 0.00618 0.00624 -2.00980 D27 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D28 -2.09698 0.00015 0.00000 0.00217 0.00220 -2.09478 D29 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D30 2.01592 -0.00034 0.00000 -0.00614 -0.00620 2.00972 D31 1.13131 -0.00145 0.00000 -0.01471 -0.01473 1.11659 D32 -1.63861 -0.00039 0.00000 -0.00421 -0.00421 -1.64282 D33 -0.59866 -0.00119 0.00000 -0.00715 -0.00715 -0.60581 D34 2.91460 -0.00014 0.00000 0.00335 0.00336 2.91796 D35 3.07139 0.00006 0.00000 0.00804 0.00801 3.07940 D36 0.30146 0.00111 0.00000 0.01854 0.01852 0.31999 D37 -1.13149 0.00143 0.00000 0.01493 0.01494 -1.11656 D38 0.59932 0.00121 0.00000 0.00650 0.00650 0.60581 D39 -3.07246 -0.00006 0.00000 -0.00700 -0.00698 -3.07944 D40 1.63843 0.00038 0.00000 0.00443 0.00443 1.64286 D41 -2.91394 0.00015 0.00000 -0.00400 -0.00401 -2.91796 D42 -0.30253 -0.00111 0.00000 -0.01750 -0.01749 -0.32002 Item Value Threshold Converged? Maximum Force 0.012849 0.000015 NO RMS Force 0.004346 0.000010 NO Maximum Displacement 0.079469 0.000060 NO RMS Displacement 0.028631 0.000040 NO Predicted change in Energy=-2.516232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094042 1.219144 -0.176911 2 6 0 1.422708 0.000027 0.412035 3 6 0 1.094124 -1.219116 -0.176873 4 6 0 -1.094056 -1.219163 -0.176910 5 6 0 -1.422708 -0.000057 0.412035 6 6 0 -1.094110 1.219097 -0.176873 7 1 0 1.317947 2.145512 0.344715 8 1 0 1.608003 0.000047 1.486520 9 1 0 -1.608003 -0.000081 1.486520 10 1 0 -1.110062 1.299326 -1.260121 11 1 0 -1.318048 2.145432 0.344798 12 1 0 1.109963 1.299325 -1.260163 13 1 0 1.318027 -2.145439 0.344834 14 1 0 1.110094 -1.299372 -1.260115 15 1 0 -1.109995 -1.299372 -1.260157 16 1 0 -1.317926 -2.145519 0.344752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393242 0.000000 3 C 2.438260 1.393230 0.000000 4 C 3.276143 2.857863 2.188180 0.000000 5 C 2.857855 2.845416 2.857859 1.393229 0.000000 6 C 2.188152 2.857852 3.276164 2.438260 1.393243 7 H 1.086455 2.149095 3.412165 4.172635 3.481262 8 H 2.125407 1.090345 2.125396 3.399205 3.215544 9 H 3.399199 3.215544 3.399178 2.125395 1.090345 10 H 2.457203 3.301394 3.517728 2.741603 2.140618 11 H 2.635976 3.481239 4.172637 3.412162 2.149092 12 H 1.086332 2.140614 2.741590 3.517658 3.301373 13 H 3.412155 2.149069 1.086455 2.635972 3.481208 14 H 2.741626 2.140620 1.086329 2.457243 3.301422 15 H 3.517687 3.301401 2.457252 1.086329 2.140615 16 H 4.172610 3.481231 2.635963 1.086455 2.149072 6 7 8 9 10 6 C 0.000000 7 H 2.635966 0.000000 8 H 3.399173 2.447625 0.000000 9 H 2.125408 3.803743 3.216005 0.000000 10 H 1.086332 3.030966 4.076768 3.079032 0.000000 11 H 1.086455 2.635994 3.803679 2.447617 1.826176 12 H 2.457212 1.826177 3.079031 4.076771 2.220025 13 H 4.172612 4.290950 2.447579 3.803638 4.509756 14 H 3.517757 3.806036 3.079028 4.076790 3.417941 15 H 2.741613 4.509738 4.076792 3.079027 2.598698 16 H 3.412158 5.035947 3.803702 2.447587 3.806018 11 12 13 14 15 11 H 0.000000 12 H 3.031012 0.000000 13 H 5.035917 3.806009 0.000000 14 H 4.509800 2.598698 1.826179 0.000000 15 H 3.806027 3.417813 3.031026 2.220089 0.000000 16 H 4.290950 4.509695 2.635954 3.030980 1.826179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094050 1.219148 0.177141 2 6 0 -1.422708 0.000030 -0.411804 3 6 0 -1.094116 -1.219111 0.177103 4 6 0 1.094064 -1.219144 0.177141 5 6 0 1.422708 -0.000036 -0.411804 6 6 0 1.094102 1.219116 0.177104 7 1 0 -1.317961 2.145515 -0.344485 8 1 0 -1.608003 0.000049 -1.486290 9 1 0 1.608003 -0.000058 -1.486290 10 1 0 1.110053 1.299345 1.260351 11 1 0 1.318034 2.145452 -0.344567 12 1 0 -1.109972 1.299330 1.260393 13 1 0 -1.318013 -2.145435 -0.344604 14 1 0 -1.110085 -1.299368 1.260346 15 1 0 1.110004 -1.299353 1.260387 16 1 0 1.317940 -2.145498 -0.344522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484078 3.6067024 2.2980057 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6724008919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543059800 A.U. after 11 cycles Convg = 0.8999D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294120 0.000019029 0.000248512 2 6 0.000853349 0.000005244 -0.000439102 3 6 0.000297200 -0.000024130 0.000251510 4 6 -0.000297243 -0.000024203 0.000251456 5 6 -0.000853350 0.000005493 -0.000439098 6 6 -0.000294077 0.000018956 0.000248563 7 1 0.000254294 0.000382408 0.000107619 8 1 -0.000036408 0.000000313 0.000527728 9 1 0.000036410 0.000000252 0.000527727 10 1 -0.000025257 0.000060441 -0.000400067 11 1 -0.000254365 0.000382527 0.000107377 12 1 0.000025321 0.000060727 -0.000400047 13 1 0.000255164 -0.000383608 0.000105745 14 1 0.000023135 -0.000059838 -0.000401964 15 1 -0.000023199 -0.000060121 -0.000401942 16 1 -0.000255094 -0.000383491 0.000105983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853350 RMS 0.000308061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000984453 RMS 0.000248679 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03696 0.00248 0.00748 0.00933 0.01300 Eigenvalues --- 0.01494 0.02536 0.02667 0.03229 0.03329 Eigenvalues --- 0.03969 0.04138 0.04417 0.05091 0.05416 Eigenvalues --- 0.05563 0.05565 0.05660 0.05888 0.06178 Eigenvalues --- 0.07064 0.07239 0.08236 0.11008 0.11044 Eigenvalues --- 0.12235 0.13657 0.18765 0.37755 0.37871 Eigenvalues --- 0.38209 0.38333 0.38589 0.38817 0.38827 Eigenvalues --- 0.38882 0.38888 0.38897 0.40951 0.46162 Eigenvalues --- 0.46439 0.54723 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 -0.56739 0.56655 0.12135 -0.12134 -0.12117 D34 D38 D5 D18 D33 1 0.12116 0.11919 -0.11918 -0.11911 0.11910 RFO step: Lambda0=3.656528552D-11 Lambda=-5.60200017D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00517068 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00052 0.00000 0.00019 0.00019 2.63304 R2 4.13501 0.00098 0.00000 0.02816 0.02816 4.16317 R3 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 R4 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R5 2.63282 0.00052 0.00000 0.00021 0.00021 2.63304 R6 2.06045 0.00051 0.00000 0.00151 0.00151 2.06196 R7 4.13506 0.00098 0.00000 0.02815 0.02815 4.16321 R8 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 R9 2.05286 0.00041 0.00000 0.00104 0.00104 2.05390 R10 2.63282 0.00052 0.00000 0.00021 0.00021 2.63304 R11 2.05286 0.00041 0.00000 0.00104 0.00104 2.05390 R12 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 R13 2.63285 0.00052 0.00000 0.00019 0.00019 2.63304 R14 2.06045 0.00051 0.00000 0.00151 0.00151 2.06196 R15 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R16 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 A1 1.80891 0.00009 0.00000 -0.00205 -0.00205 1.80687 A2 2.08808 -0.00003 0.00000 0.00129 0.00129 2.08937 A3 2.07447 -0.00001 0.00000 0.00117 0.00116 2.07563 A4 1.77838 0.00013 0.00000 0.00094 0.00094 1.77932 A5 1.58547 -0.00010 0.00000 -0.00474 -0.00474 1.58073 A6 1.99632 -0.00003 0.00000 0.00050 0.00050 1.99682 A7 2.13102 0.00000 0.00000 0.00261 0.00261 2.13362 A8 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A9 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A10 1.80891 0.00009 0.00000 -0.00205 -0.00205 1.80686 A11 2.08805 -0.00003 0.00000 0.00132 0.00132 2.08937 A12 2.07450 -0.00001 0.00000 0.00115 0.00113 2.07563 A13 1.77836 0.00013 0.00000 0.00096 0.00096 1.77932 A14 1.58548 -0.00010 0.00000 -0.00476 -0.00476 1.58072 A15 1.99633 -0.00003 0.00000 0.00050 0.00049 1.99683 A16 1.80891 0.00009 0.00000 -0.00205 -0.00205 1.80686 A17 1.58549 -0.00010 0.00000 -0.00477 -0.00477 1.58072 A18 1.77835 0.00013 0.00000 0.00097 0.00097 1.77932 A19 2.07449 -0.00001 0.00000 0.00115 0.00114 2.07563 A20 2.08806 -0.00003 0.00000 0.00131 0.00131 2.08937 A21 1.99633 -0.00003 0.00000 0.00050 0.00049 1.99683 A22 2.13102 0.00000 0.00000 0.00261 0.00261 2.13362 A23 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A24 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A25 1.80892 0.00009 0.00000 -0.00205 -0.00205 1.80687 A26 1.58546 -0.00010 0.00000 -0.00474 -0.00474 1.58073 A27 1.77839 0.00013 0.00000 0.00093 0.00094 1.77933 A28 2.07447 -0.00001 0.00000 0.00117 0.00115 2.07563 A29 2.08807 -0.00003 0.00000 0.00130 0.00130 2.08937 A30 1.99632 -0.00003 0.00000 0.00050 0.00050 1.99682 D1 1.11659 -0.00019 0.00000 0.00285 0.00285 1.11945 D2 -1.64282 -0.00006 0.00000 -0.00175 -0.00175 -1.64457 D3 3.07946 0.00003 0.00000 0.00321 0.00321 3.08267 D4 0.32005 0.00016 0.00000 -0.00139 -0.00139 0.31866 D5 -0.60578 -0.00012 0.00000 0.00932 0.00933 -0.59646 D6 2.91799 0.00001 0.00000 0.00472 0.00473 2.92271 D7 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D8 -2.09476 0.00003 0.00000 0.00051 0.00051 -2.09425 D9 2.17868 0.00006 0.00000 0.00102 0.00102 2.17970 D10 -2.17876 -0.00006 0.00000 -0.00095 -0.00095 -2.17971 D11 2.00971 -0.00004 0.00000 -0.00047 -0.00048 2.00923 D12 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D13 2.09467 -0.00003 0.00000 -0.00044 -0.00043 2.09424 D14 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D15 -2.00979 0.00004 0.00000 0.00055 0.00055 -2.00924 D16 -1.11655 0.00019 0.00000 -0.00288 -0.00288 -1.11944 D17 -3.07938 -0.00003 0.00000 -0.00328 -0.00328 -3.08265 D18 0.60584 0.00012 0.00000 -0.00938 -0.00938 0.59646 D19 1.64286 0.00006 0.00000 0.00171 0.00171 1.64458 D20 -0.31996 -0.00016 0.00000 0.00132 0.00132 -0.31864 D21 -2.91793 -0.00001 0.00000 -0.00478 -0.00479 -2.92272 D22 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D23 2.09470 -0.00003 0.00000 -0.00047 -0.00046 2.09424 D24 -2.17872 -0.00007 0.00000 -0.00099 -0.00098 -2.17970 D25 2.17864 0.00007 0.00000 0.00106 0.00105 2.17969 D26 -2.00980 0.00004 0.00000 0.00056 0.00056 -2.00924 D27 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D28 -2.09478 0.00003 0.00000 0.00054 0.00053 -2.09425 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D30 2.00972 -0.00004 0.00000 -0.00048 -0.00049 2.00923 D31 1.11659 -0.00019 0.00000 0.00285 0.00285 1.11944 D32 -1.64282 -0.00006 0.00000 -0.00175 -0.00175 -1.64457 D33 -0.60581 -0.00012 0.00000 0.00936 0.00936 -0.59645 D34 2.91796 0.00001 0.00000 0.00476 0.00476 2.92272 D35 3.07940 0.00003 0.00000 0.00325 0.00325 3.08266 D36 0.31999 0.00016 0.00000 -0.00134 -0.00135 0.31864 D37 -1.11656 0.00019 0.00000 -0.00288 -0.00288 -1.11944 D38 0.60581 0.00012 0.00000 -0.00935 -0.00935 0.59646 D39 -3.07944 -0.00003 0.00000 -0.00323 -0.00323 -3.08267 D40 1.64286 0.00006 0.00000 0.00171 0.00171 1.64457 D41 -2.91796 -0.00001 0.00000 -0.00475 -0.00475 -2.92271 D42 -0.32002 -0.00016 0.00000 0.00136 0.00137 -0.31866 Item Value Threshold Converged? Maximum Force 0.000984 0.000015 NO RMS Force 0.000249 0.000010 NO Maximum Displacement 0.016249 0.000060 NO RMS Displacement 0.005173 0.000040 NO Predicted change in Energy=-2.807393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101495 1.220117 -0.176693 2 6 0 1.427407 0.000028 0.412009 3 6 0 1.101571 -1.220088 -0.176677 4 6 0 -1.101507 -1.220144 -0.176682 5 6 0 -1.427407 -0.000048 0.412009 6 6 0 -1.101560 1.220061 -0.176687 7 1 0 1.326508 2.147047 0.344636 8 1 0 1.613410 0.000041 1.487182 9 1 0 -1.613410 -0.000050 1.487182 10 1 0 -1.112358 1.300305 -1.260546 11 1 0 -1.326620 2.146976 0.344647 12 1 0 1.112285 1.300355 -1.260552 13 1 0 1.326626 -2.146998 0.344671 14 1 0 1.112363 -1.300345 -1.260535 15 1 0 -1.112290 -1.300396 -1.260541 16 1 0 -1.326515 -2.147069 0.344660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.440205 1.393343 0.000000 4 C 3.287566 2.868934 2.203078 0.000000 5 C 2.868923 2.854814 2.868933 1.393343 0.000000 6 C 2.203055 2.868922 3.287569 2.440205 1.393343 7 H 1.087021 2.150445 3.414669 4.183899 3.492650 8 H 2.125823 1.091143 2.125822 3.409995 3.225300 9 H 3.409984 3.225300 3.409991 2.125822 1.091143 10 H 2.466234 3.307350 3.525427 2.743637 2.141872 11 H 2.650775 3.492648 4.183900 3.414669 2.150444 12 H 1.086879 2.141871 2.743635 3.525417 3.307347 13 H 3.414669 2.150444 1.087021 2.650792 3.492653 14 H 2.743640 2.141875 1.086879 2.466249 3.307356 15 H 3.525415 3.307353 2.466251 1.086879 2.141874 16 H 4.183895 3.492656 2.650790 1.087021 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.650773 0.000000 8 H 3.409981 2.448951 0.000000 9 H 2.125823 3.815568 3.226819 0.000000 10 H 1.086879 3.040008 4.082953 3.080907 0.000000 11 H 1.087021 2.653129 3.815559 2.448950 1.827405 12 H 2.466236 1.827405 3.080907 4.082953 2.224643 13 H 4.183896 4.294045 2.448949 3.815564 4.517661 14 H 3.525425 3.808799 3.080909 4.082959 3.422391 15 H 2.743639 4.517654 4.082959 3.080909 2.600700 16 H 3.414670 5.047570 3.815572 2.448950 3.808797 11 12 13 14 15 11 H 0.000000 12 H 3.040015 0.000000 13 H 5.047567 3.808796 0.000000 14 H 4.517662 2.600700 1.827407 0.000000 15 H 3.808798 3.422373 3.040026 2.224653 0.000000 16 H 4.294045 4.517652 2.653141 3.040019 1.827408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101523 1.220104 0.177008 2 6 0 -1.427407 0.000008 -0.411694 3 6 0 -1.101543 -1.220101 0.176992 4 6 0 1.101534 -1.220106 0.176997 5 6 0 1.427407 -0.000003 -0.411694 6 6 0 1.101532 1.220099 0.177002 7 1 0 -1.326558 2.147030 -0.344321 8 1 0 -1.613410 0.000017 -1.486867 9 1 0 1.613410 0.000000 -1.486867 10 1 0 1.112328 1.300343 1.260861 11 1 0 1.326571 2.147020 -0.344333 12 1 0 -1.112315 1.300342 1.260867 13 1 0 -1.326577 -2.147016 -0.344357 14 1 0 -1.112333 -1.300358 1.260850 15 1 0 1.112320 -1.300357 1.260856 16 1 0 1.326564 -2.147026 -0.344346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423577 3.5746275 2.2834189 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2302743214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543091987 A.U. after 9 cycles Convg = 0.8426D-09 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085648 -0.000008192 0.000013503 2 6 0.000128427 -0.000002166 -0.000018344 3 6 0.000087811 0.000010241 0.000014799 4 6 -0.000087787 0.000010136 0.000014849 5 6 -0.000128426 -0.000002024 -0.000018344 6 6 -0.000085672 -0.000008295 0.000013451 7 1 0.000026781 -0.000019020 -0.000012346 8 1 -0.000007149 -0.000000073 -0.000009342 9 1 0.000007147 -0.000000076 -0.000009343 10 1 -0.000013118 -0.000002200 0.000012030 11 1 -0.000026760 -0.000019015 -0.000012348 12 1 0.000013131 -0.000002172 0.000012036 13 1 0.000026847 0.000019138 -0.000012650 14 1 0.000012776 0.000002301 0.000012344 15 1 -0.000012791 0.000002273 0.000012349 16 1 -0.000026866 0.000019144 -0.000012647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128427 RMS 0.000038575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187793 RMS 0.000032929 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03696 0.00248 0.00748 0.00881 0.01300 Eigenvalues --- 0.01498 0.02536 0.02667 0.03220 0.03329 Eigenvalues --- 0.03969 0.04138 0.04417 0.05091 0.05416 Eigenvalues --- 0.05498 0.05565 0.05660 0.05885 0.06178 Eigenvalues --- 0.06841 0.07240 0.08000 0.11008 0.11044 Eigenvalues --- 0.12235 0.13657 0.18675 0.37755 0.37877 Eigenvalues --- 0.38209 0.38333 0.38589 0.38817 0.38834 Eigenvalues --- 0.38882 0.38888 0.38899 0.40951 0.46160 Eigenvalues --- 0.46438 0.54725 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 -0.56711 0.56683 0.12149 -0.12148 -0.12141 D34 D18 D33 D38 D5 1 0.12141 -0.11944 0.11943 0.11932 -0.11931 RFO step: Lambda0=4.858424427D-11 Lambda=-2.08503210D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120317 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16317 0.00019 0.00000 0.00676 0.00676 4.16993 R3 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R6 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R7 4.16321 0.00019 0.00000 0.00672 0.00672 4.16994 R8 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R9 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R14 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R15 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 1.80687 0.00003 0.00000 -0.00053 -0.00053 1.80634 A2 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A3 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A4 1.77932 0.00002 0.00000 0.00010 0.00010 1.77943 A5 1.58073 -0.00001 0.00000 -0.00106 -0.00106 1.57967 A6 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A7 2.13362 -0.00004 0.00000 0.00039 0.00039 2.13402 A8 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80686 0.00003 0.00000 -0.00052 -0.00052 1.80634 A11 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A12 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A13 1.77932 0.00002 0.00000 0.00011 0.00011 1.77943 A14 1.58072 -0.00001 0.00000 -0.00105 -0.00105 1.57967 A15 1.99683 0.00000 0.00000 0.00028 0.00028 1.99711 A16 1.80686 0.00003 0.00000 -0.00052 -0.00052 1.80634 A17 1.58072 -0.00001 0.00000 -0.00106 -0.00106 1.57967 A18 1.77932 0.00002 0.00000 0.00011 0.00011 1.77943 A19 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A20 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A21 1.99683 0.00000 0.00000 0.00028 0.00028 1.99711 A22 2.13362 -0.00004 0.00000 0.00039 0.00039 2.13402 A23 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80687 0.00003 0.00000 -0.00053 -0.00053 1.80634 A26 1.58073 -0.00001 0.00000 -0.00106 -0.00106 1.57967 A27 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A28 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A29 2.08937 -0.00001 0.00000 0.00022 0.00022 2.08958 A30 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 D1 1.11945 -0.00003 0.00000 0.00088 0.00088 1.12033 D2 -1.64457 -0.00001 0.00000 -0.00076 -0.00076 -1.64533 D3 3.08267 0.00001 0.00000 0.00074 0.00074 3.08342 D4 0.31866 0.00003 0.00000 -0.00090 -0.00090 0.31776 D5 -0.59646 -0.00003 0.00000 0.00237 0.00237 -0.59409 D6 2.92271 -0.00001 0.00000 0.00073 0.00073 2.92344 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.09425 0.00001 0.00000 0.00012 0.00012 -2.09413 D9 2.17970 0.00000 0.00000 0.00007 0.00007 2.17977 D10 -2.17971 0.00000 0.00000 -0.00006 -0.00006 -2.17976 D11 2.00923 0.00000 0.00000 0.00006 0.00006 2.00929 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 2.09424 -0.00001 0.00000 -0.00011 -0.00011 2.09413 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -2.00924 0.00000 0.00000 -0.00005 -0.00005 -2.00929 D16 -1.11944 0.00003 0.00000 -0.00089 -0.00089 -1.12033 D17 -3.08265 -0.00001 0.00000 -0.00076 -0.00076 -3.08342 D18 0.59646 0.00003 0.00000 -0.00237 -0.00237 0.59408 D19 1.64458 0.00001 0.00000 0.00075 0.00075 1.64533 D20 -0.31864 -0.00003 0.00000 0.00088 0.00088 -0.31776 D21 -2.92272 0.00001 0.00000 -0.00073 -0.00073 -2.92344 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 2.09424 -0.00001 0.00000 -0.00011 -0.00011 2.09413 D24 -2.17970 0.00000 0.00000 -0.00006 -0.00006 -2.17976 D25 2.17969 0.00000 0.00000 0.00007 0.00007 2.17977 D26 -2.00924 0.00000 0.00000 -0.00005 -0.00005 -2.00929 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -2.09425 0.00001 0.00000 0.00013 0.00013 -2.09413 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 2.00923 0.00000 0.00000 0.00006 0.00006 2.00929 D31 1.11944 -0.00003 0.00000 0.00089 0.00089 1.12033 D32 -1.64457 -0.00001 0.00000 -0.00076 -0.00076 -1.64533 D33 -0.59645 -0.00003 0.00000 0.00237 0.00237 -0.59408 D34 2.92272 -0.00001 0.00000 0.00072 0.00072 2.92344 D35 3.08266 0.00001 0.00000 0.00076 0.00076 3.08342 D36 0.31864 0.00003 0.00000 -0.00088 -0.00088 0.31776 D37 -1.11944 0.00003 0.00000 -0.00089 -0.00089 -1.12033 D38 0.59646 0.00003 0.00000 -0.00238 -0.00238 0.59409 D39 -3.08267 -0.00001 0.00000 -0.00075 -0.00075 -3.08342 D40 1.64457 0.00001 0.00000 0.00075 0.00075 1.64533 D41 -2.92271 0.00001 0.00000 -0.00073 -0.00073 -2.92344 D42 -0.31866 -0.00003 0.00000 0.00090 0.00090 -0.31776 Item Value Threshold Converged? Maximum Force 0.000188 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.003577 0.000060 NO RMS Displacement 0.001203 0.000040 NO Predicted change in Energy=-1.042491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103284 1.220153 -0.176669 2 6 0 1.428458 0.000027 0.412103 3 6 0 1.103349 -1.220123 -0.176656 4 6 0 -1.103285 -1.220181 -0.176656 5 6 0 -1.428458 -0.000048 0.412103 6 6 0 -1.103348 1.220095 -0.176669 7 1 0 1.328400 2.147085 0.344545 8 1 0 1.614942 0.000037 1.487186 9 1 0 -1.614942 -0.000047 1.487186 10 1 0 -1.112991 1.300168 -1.260524 11 1 0 -1.328513 2.147016 0.344544 12 1 0 1.112923 1.300227 -1.260524 13 1 0 1.328516 -2.147038 0.344567 14 1 0 1.112992 -1.300207 -1.260511 15 1 0 -1.112924 -1.300266 -1.260510 16 1 0 -1.328403 -2.147108 0.344567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290012 2.871458 2.206635 0.000000 5 C 2.871456 2.856916 2.871458 1.393233 0.000000 6 C 2.206632 2.871456 3.290011 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186075 3.494998 8 H 2.125768 1.091137 2.125768 3.412633 3.227707 9 H 3.412632 3.227707 3.412633 2.125768 1.091137 10 H 2.468404 3.308627 3.526869 2.743542 2.141907 11 H 2.654124 3.494998 4.186075 3.414731 2.150450 12 H 1.086852 2.141907 2.743542 3.526869 3.308628 13 H 3.414731 2.150450 1.086989 2.654128 3.495001 14 H 2.743542 2.141907 1.086852 2.468406 3.308628 15 H 3.526869 3.308628 2.468406 1.086852 2.141907 16 H 4.186076 3.495001 2.654128 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654124 0.000000 8 H 3.412632 2.448990 0.000000 9 H 2.125768 3.818255 3.229885 0.000000 10 H 1.086852 3.042023 4.084345 3.080978 0.000000 11 H 1.086989 2.656913 3.818255 2.448990 1.827524 12 H 2.468404 1.827524 3.080978 4.084345 2.225915 13 H 4.186076 4.294123 2.448990 3.818258 4.518905 14 H 3.526868 3.808731 3.080978 4.084346 3.423004 15 H 2.743542 4.518904 4.084346 3.080978 2.600434 16 H 3.414731 5.049623 3.818258 2.448990 3.808731 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049624 3.808731 0.000000 14 H 4.518904 2.600434 1.827524 0.000000 15 H 3.808731 3.423005 3.042026 2.225916 0.000000 16 H 4.294123 4.518906 2.656919 3.042027 1.827524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103316 1.220137 0.177014 2 6 0 -1.428458 0.000002 -0.411758 3 6 0 -1.103317 -1.220139 0.177001 4 6 0 1.103318 -1.220139 0.177001 5 6 0 1.428458 0.000003 -0.411758 6 6 0 1.103316 1.220137 0.177014 7 1 0 -1.328457 2.147063 -0.344200 8 1 0 -1.614942 0.000008 -1.486841 9 1 0 1.614942 0.000009 -1.486841 10 1 0 1.112957 1.300210 1.260869 11 1 0 1.328456 2.147064 -0.344199 12 1 0 -1.112958 1.300211 1.260869 13 1 0 -1.328459 -2.147060 -0.344222 14 1 0 -1.112958 -1.300224 1.260855 15 1 0 1.112958 -1.300224 1.260855 16 1 0 1.328460 -2.147060 -0.344222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421884 3.5671182 2.2803267 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458383467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 7 cycles Convg = 0.6661D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004340 0.000001033 -0.000002242 2 6 0.000006646 -0.000000288 0.000007354 3 6 0.000004649 -0.000000664 -0.000002168 4 6 -0.000004643 -0.000000670 -0.000002167 5 6 -0.000006646 -0.000000281 0.000007354 6 6 -0.000004347 0.000001027 -0.000002243 7 1 -0.000000185 -0.000005960 -0.000002831 8 1 -0.000001458 -0.000000021 -0.000008380 9 1 0.000001458 -0.000000020 -0.000008380 10 1 -0.000001362 -0.000000579 0.000005513 11 1 0.000000189 -0.000005960 -0.000002828 12 1 0.000001360 -0.000000580 0.000005512 13 1 -0.000000281 0.000005922 -0.000002800 14 1 0.000001313 0.000000559 0.000005555 15 1 -0.000001312 0.000000561 0.000005554 16 1 0.000000277 0.000005922 -0.000002803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008380 RMS 0.000003950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008506 RMS 0.000002935 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03696 0.00248 0.00748 0.00885 0.01300 Eigenvalues --- 0.01498 0.02536 0.02667 0.03220 0.03329 Eigenvalues --- 0.03969 0.04138 0.04417 0.05091 0.05416 Eigenvalues --- 0.05502 0.05565 0.05660 0.05886 0.06178 Eigenvalues --- 0.06868 0.07240 0.08018 0.11008 0.11044 Eigenvalues --- 0.12235 0.13657 0.18681 0.37755 0.37867 Eigenvalues --- 0.38209 0.38333 0.38589 0.38817 0.38817 Eigenvalues --- 0.38882 0.38888 0.38892 0.40951 0.46159 Eigenvalues --- 0.46438 0.54703 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 0.56697 -0.56693 -0.12152 0.12151 0.12146 D34 D18 D33 D38 D5 1 -0.12145 0.11955 -0.11954 -0.11930 0.11930 RFO step: Lambda0=4.637679130D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77943 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77943 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17977 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59399 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17977 0.00000 0.00000 0.00000 0.00000 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59399 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59409 0.00000 0.00000 -0.00010 -0.00010 0.59399 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000147 0.000060 NO RMS Displacement 0.000051 0.000040 NO Predicted change in Energy=-2.569808D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103362 1.220146 -0.176670 2 6 0 1.428502 0.000027 0.412117 3 6 0 1.103426 -1.220116 -0.176657 4 6 0 -1.103362 -1.220174 -0.176657 5 6 0 -1.428502 -0.000048 0.412117 6 6 0 -1.103426 1.220088 -0.176670 7 1 0 1.328470 2.147075 0.344533 8 1 0 1.614999 0.000037 1.487185 9 1 0 -1.614999 -0.000047 1.487185 10 1 0 -1.113032 1.300144 -1.260518 11 1 0 -1.328583 2.147006 0.344533 12 1 0 1.112964 1.300203 -1.260518 13 1 0 1.328584 -2.147028 0.344555 14 1 0 1.113032 -1.300183 -1.260504 15 1 0 -1.112964 -1.300242 -1.260504 16 1 0 -1.328471 -2.147097 0.344556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.440262 1.393225 0.000000 4 C 3.290104 2.871564 2.206787 0.000000 5 C 2.871563 2.857004 2.871564 1.393225 0.000000 6 C 2.206787 2.871563 3.290104 2.440262 1.393225 7 H 1.086979 2.150440 3.414712 4.186145 3.495083 8 H 2.125759 1.091124 2.125759 3.412736 3.227796 9 H 3.412736 3.227796 3.412736 2.125759 1.091124 10 H 2.468507 3.308687 3.526918 2.743510 2.141898 11 H 2.654256 3.495083 4.186145 3.414712 2.150440 12 H 1.086843 2.141898 2.743511 3.526918 3.308687 13 H 3.414712 2.150440 1.086979 2.654257 3.495083 14 H 2.743511 2.141899 1.086843 2.468507 3.308687 15 H 3.526918 3.308687 2.468507 1.086843 2.141899 16 H 4.186145 3.495083 2.654257 1.086979 2.150440 6 7 8 9 10 6 C 0.000000 7 H 2.654256 0.000000 8 H 3.412736 2.448984 0.000000 9 H 2.125759 3.818350 3.229997 0.000000 10 H 1.086843 3.042107 4.084397 3.080964 0.000000 11 H 1.086979 2.657054 3.818351 2.448984 1.827519 12 H 2.468507 1.827519 3.080964 4.084397 2.225996 13 H 4.186145 4.294103 2.448984 3.818351 4.518931 14 H 3.526918 3.808694 3.080964 4.084397 3.423020 15 H 2.743511 4.518931 4.084397 3.080964 2.600386 16 H 3.414712 5.049679 3.818351 2.448984 3.808694 11 12 13 14 15 11 H 0.000000 12 H 3.042107 0.000000 13 H 5.049679 3.808694 0.000000 14 H 4.518931 2.600386 1.827519 0.000000 15 H 3.808694 3.423020 3.042107 2.225996 0.000000 16 H 4.294103 4.518931 2.657054 3.042107 1.827519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103394 1.220130 0.177017 2 6 0 -1.428502 0.000002 -0.411769 3 6 0 -1.103393 -1.220132 0.177004 4 6 0 1.103394 -1.220132 0.177004 5 6 0 1.428502 0.000002 -0.411769 6 6 0 1.103393 1.220130 0.177017 7 1 0 -1.328527 2.147053 -0.344185 8 1 0 -1.614999 0.000008 -1.486838 9 1 0 1.614999 0.000008 -1.486838 10 1 0 1.112998 1.300186 1.260866 11 1 0 1.328527 2.147053 -0.344185 12 1 0 -1.112998 1.300186 1.260865 13 1 0 -1.328527 -2.147050 -0.344208 14 1 0 -1.112998 -1.300200 1.260852 15 1 0 1.112998 -1.300200 1.260852 16 1 0 1.328527 -2.147050 -0.344208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422306 3.5667959 2.2802097 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1429912039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093073 A.U. after 5 cycles Convg = 0.7868D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000013 0.000000162 -0.000000168 2 6 0.000000331 -0.000000156 0.000000635 3 6 -0.000000014 -0.000000119 -0.000000149 4 6 0.000000013 -0.000000118 -0.000000150 5 6 -0.000000331 -0.000000158 0.000000635 6 6 0.000000013 0.000000163 -0.000000167 7 1 -0.000000051 -0.000000245 -0.000000128 8 1 -0.000000114 0.000000021 -0.000000585 9 1 0.000000114 0.000000021 -0.000000585 10 1 -0.000000106 -0.000000009 0.000000246 11 1 0.000000051 -0.000000245 -0.000000127 12 1 0.000000105 -0.000000009 0.000000246 13 1 -0.000000083 0.000000322 -0.000000157 14 1 0.000000100 0.000000025 0.000000306 15 1 -0.000000100 0.000000025 0.000000305 16 1 0.000000083 0.000000322 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000635 RMS 0.000000239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000596 RMS 0.000000141 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03696 0.00248 0.00748 0.00946 0.01300 Eigenvalues --- 0.01496 0.02536 0.02667 0.03220 0.03329 Eigenvalues --- 0.03969 0.04138 0.04417 0.05091 0.05416 Eigenvalues --- 0.05512 0.05565 0.05660 0.05884 0.06178 Eigenvalues --- 0.06913 0.07240 0.08055 0.11008 0.11044 Eigenvalues --- 0.12235 0.13657 0.18697 0.37755 0.37811 Eigenvalues --- 0.38209 0.38333 0.38589 0.38766 0.38817 Eigenvalues --- 0.38882 0.38885 0.38888 0.40951 0.46159 Eigenvalues --- 0.46438 0.54668 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 0.56716 -0.56675 -0.12156 0.12155 0.12143 D34 D18 D33 D38 D5 1 -0.12142 0.11948 -0.11948 -0.11937 0.11937 RFO step: Lambda0=1.540434447D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R2 4.17022 0.00000 0.00000 0.00000 0.00000 4.17022 R3 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17022 0.00000 0.00000 0.00000 0.00000 4.17022 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R14 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A6 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A9 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A10 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A15 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A17 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A24 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A27 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 D1 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D2 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D3 3.08345 0.00000 0.00000 0.00000 0.00000 3.08345 D4 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D5 -0.59399 0.00000 0.00000 0.00000 0.00000 -0.59399 D6 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D16 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D17 -3.08345 0.00000 0.00000 0.00000 0.00000 -3.08345 D18 0.59399 0.00000 0.00000 0.00000 0.00000 0.59399 D19 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D20 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 D21 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D26 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D32 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D33 -0.59399 0.00000 0.00000 0.00000 0.00000 -0.59399 D34 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D35 3.08345 0.00000 0.00000 0.00000 0.00000 3.08345 D36 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D37 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D38 0.59399 0.00000 0.00000 0.00000 0.00000 0.59399 D39 -3.08345 0.00000 0.00000 0.00000 0.00000 -3.08345 D40 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D41 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D42 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000003 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-2.942929D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4944 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7248 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9535 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5063 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4269 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1466 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1465 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4944 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9397 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9535 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5063 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4269 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4944 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5063 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9397 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4269 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1465 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1466 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4944 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5063 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9535 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7248 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4269 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1929 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2717 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6685 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2038 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0328 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5025 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9845 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1244 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9845 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1244 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6685 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0329 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2717 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2038 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5025 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9846 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8911 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8911 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1244 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9845 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1244 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2717 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0329 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5025 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6685 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2038 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1929 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0328 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6685 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2717 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5025 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103362 1.220146 -0.176670 2 6 0 1.428502 0.000027 0.412117 3 6 0 1.103426 -1.220116 -0.176657 4 6 0 -1.103362 -1.220174 -0.176657 5 6 0 -1.428502 -0.000048 0.412117 6 6 0 -1.103426 1.220088 -0.176670 7 1 0 1.328470 2.147075 0.344533 8 1 0 1.614999 0.000037 1.487185 9 1 0 -1.614999 -0.000047 1.487185 10 1 0 -1.113032 1.300144 -1.260518 11 1 0 -1.328583 2.147006 0.344533 12 1 0 1.112964 1.300203 -1.260518 13 1 0 1.328584 -2.147028 0.344555 14 1 0 1.113032 -1.300183 -1.260504 15 1 0 -1.112964 -1.300242 -1.260504 16 1 0 -1.328471 -2.147097 0.344556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.440262 1.393225 0.000000 4 C 3.290104 2.871564 2.206787 0.000000 5 C 2.871563 2.857004 2.871564 1.393225 0.000000 6 C 2.206787 2.871563 3.290104 2.440262 1.393225 7 H 1.086979 2.150440 3.414712 4.186145 3.495083 8 H 2.125759 1.091124 2.125759 3.412736 3.227796 9 H 3.412736 3.227796 3.412736 2.125759 1.091124 10 H 2.468507 3.308687 3.526918 2.743510 2.141898 11 H 2.654256 3.495083 4.186145 3.414712 2.150440 12 H 1.086843 2.141898 2.743511 3.526918 3.308687 13 H 3.414712 2.150440 1.086979 2.654257 3.495083 14 H 2.743511 2.141899 1.086843 2.468507 3.308687 15 H 3.526918 3.308687 2.468507 1.086843 2.141899 16 H 4.186145 3.495083 2.654257 1.086979 2.150440 6 7 8 9 10 6 C 0.000000 7 H 2.654256 0.000000 8 H 3.412736 2.448984 0.000000 9 H 2.125759 3.818350 3.229997 0.000000 10 H 1.086843 3.042107 4.084397 3.080964 0.000000 11 H 1.086979 2.657054 3.818351 2.448984 1.827519 12 H 2.468507 1.827519 3.080964 4.084397 2.225996 13 H 4.186145 4.294103 2.448984 3.818351 4.518931 14 H 3.526918 3.808694 3.080964 4.084397 3.423020 15 H 2.743511 4.518931 4.084397 3.080964 2.600386 16 H 3.414712 5.049679 3.818351 2.448984 3.808694 11 12 13 14 15 11 H 0.000000 12 H 3.042107 0.000000 13 H 5.049679 3.808694 0.000000 14 H 4.518931 2.600386 1.827519 0.000000 15 H 3.808694 3.423020 3.042107 2.225996 0.000000 16 H 4.294103 4.518931 2.657054 3.042107 1.827519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103394 1.220130 0.177017 2 6 0 -1.428502 0.000002 -0.411769 3 6 0 -1.103393 -1.220132 0.177004 4 6 0 1.103394 -1.220132 0.177004 5 6 0 1.428502 0.000002 -0.411769 6 6 0 1.103393 1.220130 0.177017 7 1 0 -1.328527 2.147053 -0.344185 8 1 0 -1.614999 0.000008 -1.486838 9 1 0 1.614999 0.000008 -1.486838 10 1 0 1.112998 1.300186 1.260866 11 1 0 1.328527 2.147053 -0.344185 12 1 0 -1.112998 1.300186 1.260865 13 1 0 -1.328527 -2.147050 -0.344208 14 1 0 -1.112998 -1.300200 1.260852 15 1 0 1.112998 -1.300200 1.260852 16 1 0 1.328527 -2.147050 -0.344208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422306 3.5667959 2.2802097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13494 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55114 0.55847 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64807 0.67153 0.70482 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89975 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94170 0.95473 0.98042 1.01388 1.09297 Alpha virt. eigenvalues -- 1.13655 1.21504 1.21868 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53103 1.53246 1.60697 1.64510 Alpha virt. eigenvalues -- 1.73586 1.78199 1.81251 1.86671 1.89387 Alpha virt. eigenvalues -- 1.96340 2.01946 2.05460 2.05804 2.06400 Alpha virt. eigenvalues -- 2.07093 2.13695 2.17973 2.25903 2.25987 Alpha virt. eigenvalues -- 2.30129 2.31340 2.35459 2.50916 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58139 2.76024 2.81149 2.85096 Alpha virt. eigenvalues -- 2.89335 4.11765 4.27093 4.29064 4.38717 Alpha virt. eigenvalues -- 4.42738 4.53558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092599 0.566547 -0.042818 -0.021187 -0.023305 0.107702 2 C 0.566547 4.723753 0.566547 -0.023305 -0.041554 -0.023305 3 C -0.042818 0.566547 5.092598 0.107702 -0.023305 -0.021187 4 C -0.021187 -0.023305 0.107702 5.092598 0.566547 -0.042818 5 C -0.023305 -0.041554 -0.023305 0.566547 4.723753 0.566547 6 C 0.107702 -0.023305 -0.021187 -0.042818 0.566547 5.092599 7 H 0.364836 -0.025870 0.005212 0.000207 0.000374 -0.007180 8 H -0.054237 0.377110 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377110 -0.054237 10 H -0.013106 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007180 0.000374 0.000207 0.005212 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013106 13 H 0.005212 -0.025870 0.364836 -0.007180 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013106 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013106 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007180 0.364836 -0.025870 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013106 -0.007180 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005212 -0.054237 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054237 -0.008937 0.005212 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007180 0.000339 -0.054237 0.370465 0.364836 -0.013106 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001470 -0.041538 8 H -0.007039 0.617636 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617636 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575628 -0.041538 -0.003858 11 H -0.001470 0.000054 -0.007039 -0.041538 0.567530 0.000861 12 H -0.041538 0.005751 -0.000051 -0.003858 0.000861 0.575628 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013106 -0.007180 4 C -0.007180 -0.013106 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567530 -0.041538 0.000861 -0.001470 14 H -0.041538 0.575628 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575628 -0.041538 16 H -0.001470 0.000861 -0.041538 0.567530 Mulliken atomic charges: 1 1 C -0.338318 2 C -0.020185 3 C -0.338317 4 C -0.338317 5 C -0.020185 6 C -0.338318 7 H 0.144296 8 H 0.117063 9 H 0.117063 10 H 0.145582 11 H 0.144296 12 H 0.145582 13 H 0.144296 14 H 0.145582 15 H 0.145582 16 H 0.144296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048439 2 C 0.096878 3 C -0.048439 4 C -0.048439 5 C 0.096878 6 C -0.048439 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.5598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4836 YY= -35.5688 ZZ= -35.6114 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5957 YY= 2.3191 ZZ= 2.2765 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2142 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5303 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1690 YYYY= -319.1204 ZZZZ= -94.8286 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0006 ZZZX= 0.0000 ZZZY= -0.0006 XXYY= -119.4803 XXZZ= -79.0200 YYZZ= -70.2655 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251429912039D+02 E-N=-9.924334395027D+02 KE= 2.321694558210D+02 1|1|UNPC-CHWS-275|FTS|RB3LYP|6-31G(d)|C6H10|JL5810|07-Mar-2013|0||# op t=(calcfc,tight,ts,noeigen) rb3lyp/6-31g(d) scrf=check geom=connectivi ty genchk||Boat TS DFT 6-31G optimisation||0,1|C,1.1033615131,1.220145 9093,-0.1766696237|C,1.4285020773,0.0000267851,0.4121170311|C,1.103425 5452,-1.2201157226,-0.1766568856|C,-1.1033615556,-1.2201736489,-0.1766 567536|C,-1.4285020768,-0.0000481427,0.4121170694|C,-1.1034255325,1.22 0087983,-0.1766696964|H,1.3284704401,2.1470752395,0.3445330395|H,1.614 9986521,0.0000371737,1.487185119|H,-1.6149986234,-0.0000474457,1.48718 51622|H,-1.1130319142,1.3001440363,-1.2605179163|H,-1.3285831154,2.147 0055566,0.3445328573|H,1.1129637381,1.3002025898,-1.2605178336|H,1.328 5835754,-2.1470277861,0.3445554294|H,1.113032077,-1.3001833026,-1.2605 043119|H,-1.1129639886,-1.3002418556,-1.2605041694|H,-1.328470902,-2.1 470974692,0.3445556826||Version=EM64W-G09RevC.01|State=1-A|HF=-234.543 0931|RMSD=7.868e-009|RMSF=2.393e-007|Dipole=0.,-0.0000016,-0.0241055|Q uadrupole=-3.4167634,1.7242159,1.6925475,-0.0001349,0.,0.|PG=C01 [X(C6 H10)]||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 16:28:28 2013.