Entering Link 1 = C:\G09W\l1.exe PID= 656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\mc608\Chemistry\Year 3\Term 2\Labs\Computational\Modul e 2\Project\Cyclopentadiene_Opt_3.chk --------------------------------------- # opt mp2/6-311g(d,p) geom=connectivity --------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------- Cyclopentadiene Opt 3 --------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.20309 0. H 0. 2.29378 0. C 1.14421 0.37178 0. H 2.18152 0.70882 0. C 0.70716 -0.97332 0. H 1.34825 -1.85571 0. C -1.14421 0.37178 0. H -2.18152 0.70882 0. C -0.70716 -0.97332 0. H -1.34825 -1.85571 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 estimate D2E/DX2 ! ! R2 R(1,3) 1.4143 estimate D2E/DX2 ! ! R3 R(1,7) 1.4143 estimate D2E/DX2 ! ! R4 R(3,4) 1.0907 estimate D2E/DX2 ! ! R5 R(3,5) 1.4143 estimate D2E/DX2 ! ! R6 R(5,6) 1.0907 estimate D2E/DX2 ! ! R7 R(5,9) 1.4143 estimate D2E/DX2 ! ! R8 R(7,8) 1.0907 estimate D2E/DX2 ! ! R9 R(7,9) 1.4143 estimate D2E/DX2 ! ! R10 R(9,10) 1.0907 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.0 estimate D2E/DX2 ! ! A3 A(3,1,7) 108.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 126.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 108.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 126.0 estimate D2E/DX2 ! ! A7 A(3,5,6) 126.0 estimate D2E/DX2 ! ! A8 A(3,5,9) 108.0 estimate D2E/DX2 ! ! A9 A(6,5,9) 126.0 estimate D2E/DX2 ! ! A10 A(1,7,8) 126.0 estimate D2E/DX2 ! ! A11 A(1,7,9) 108.0 estimate D2E/DX2 ! ! A12 A(8,7,9) 126.0 estimate D2E/DX2 ! ! A13 A(5,9,7) 108.0 estimate D2E/DX2 ! ! A14 A(5,9,10) 126.0 estimate D2E/DX2 ! ! A15 A(7,9,10) 126.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,7,9) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,7,8) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,7,9) 0.0 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 180.0 estimate D2E/DX2 ! ! D10 D(1,3,5,9) 0.0 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,5,9) 180.0 estimate D2E/DX2 ! ! D13 D(3,5,9,7) 0.0 estimate D2E/DX2 ! ! D14 D(3,5,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(6,5,9,7) 180.0 estimate D2E/DX2 ! ! D16 D(6,5,9,10) 0.0 estimate D2E/DX2 ! ! D17 D(1,7,9,5) 0.0 estimate D2E/DX2 ! ! D18 D(1,7,9,10) 180.0 estimate D2E/DX2 ! ! D19 D(8,7,9,5) 180.0 estimate D2E/DX2 ! ! D20 D(8,7,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.203092 0.000000 2 1 0 0.000000 2.293781 0.000000 3 6 0 1.144208 0.371776 0.000000 4 1 0 2.181515 0.708817 0.000000 5 6 0 0.707160 -0.973322 0.000000 6 1 0 1.348251 -1.855708 0.000000 7 6 0 -1.144208 0.371776 0.000000 8 1 0 -2.181515 0.708817 0.000000 9 6 0 -0.707160 -0.973322 0.000000 10 1 0 -1.348251 -1.855708 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090689 0.000000 3 C 1.414319 2.236809 0.000000 4 H 2.236809 2.696501 1.090689 0.000000 5 C 2.288416 3.342758 1.414319 2.236809 0.000000 6 H 3.342758 4.363031 2.236809 2.696501 1.090689 7 C 1.414319 2.236809 2.288416 3.342758 2.288416 8 H 2.236809 2.696501 3.342758 4.363031 3.342758 9 C 2.288416 3.342758 2.288416 3.342758 1.414319 10 H 3.342758 4.363031 3.342758 4.363031 2.236809 6 7 8 9 10 6 H 0.000000 7 C 3.342758 0.000000 8 H 4.363031 1.090689 0.000000 9 C 2.236809 1.414319 2.236809 0.000000 10 H 2.696501 2.236809 2.696501 1.090689 0.000000 Stoichiometry C5H5(1-) Framework group D5H[5C2(.CH)] Deg. of freedom 2 Full point group D5H NOp 20 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.203092 0.000000 2 1 0 0.000000 2.293781 0.000000 3 6 0 1.144208 0.371776 0.000000 4 1 0 2.181515 0.708817 0.000000 5 6 0 0.707160 -0.973322 0.000000 6 1 0 1.348251 -1.855708 0.000000 7 6 0 -1.144208 0.371776 0.000000 8 1 0 -2.181515 0.708817 0.000000 9 6 0 -0.707160 -0.973322 0.000000 10 1 0 -1.348251 -1.855708 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9164512 8.9164512 4.4582256 Standard basis: 6-311G(d,p) (5D, 7F) There are 49 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 41 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 148.8076496079 Hartrees. NAtoms= 10 NActive= 10 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 49 13 41 17 NBsUse= 120 1.00D-06 NBFU= 49 13 41 17 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 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 (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2") (E1") (E1") Virtual (E2") (E2") (A1') (E1') (E1') (E2') (E2') (E1') (E1') (A1') (E2') (E2') (A2') (E1') (E1') (A2") (E2') (E2') (E1") (E1") (A1') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (A2') (E2') (E2') (E1') (E1') (A2") (E2") (E2") (E2') (E2') (E1") (E1") (A1') (E2') (E2') (A1') (E1') (E1') (E2") (E2") (E1') (E1') (A2") (E1") (E1") (E2') (E2') (E1") (E1") (E1') (E1') (A2') (E2') (E2') (A1") (A1') (E2") (E2") (E2') (E2') (E1') (E1') (A2") (E1') (E1') (A1') (E1") (E1") (E1') (E1') (E2') (E2') (A2') (E2") (E2") (E2') (E2') (E2') (E2') (E1') (E1') (A1') (E1') (E1') (E2') (E2') (A2') (A1') (E1') (E1') (E2') (E2') The electronic state of the initial guess is 1-A1'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=32071043. SCF Done: E(RHF) = -192.233958418 A.U. after 9 cycles Convg = 0.6757D-08 -V/T = 2.0009 ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 120 NBasis= 120 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 115 NOA= 13 NOB= 13 NVA= 102 NVB= 102 **** Warning!!: The largest alpha MO coefficient is 0.14363654D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3681800172D-01 E2= -0.9422557740D-01 alpha-beta T2 = 0.1938307690D+00 E2= -0.5298079794D+00 beta-beta T2 = 0.3681800172D-01 E2= -0.9422557740D-01 ANorm= 0.1125818268D+01 E2 = -0.7182591342D+00 EUMP2 = -0.19295221755171D+03 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31833179. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=4.24D-03 Max=7.29D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.24D-03 Max=1.69D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.03D-04 Max=4.24D-03 LinEq1: Iter= 3 NonCon= 1 RMS=5.63D-05 Max=1.09D-03 LinEq1: Iter= 4 NonCon= 1 RMS=7.65D-06 Max=1.11D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.10D-07 Max=8.59D-06 LinEq1: Iter= 6 NonCon= 1 RMS=6.76D-08 Max=1.01D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.75D-09 Max=5.62D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.94D-10 Max=4.85D-09 LinEq1: Iter= 9 NonCon= 0 RMS=2.57D-11 Max=2.66D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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 (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2") (E1") (E1") Virtual (A1') (E1') (E1') (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (A2") (A2') (E2') (E2') (E1") (E1") (A1') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (A2') (E2') (E2') (E1') (E1') (A2") (E2') (E2') (E2") (E2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (E2") (E2") (A1') (E1') (E1') (A2") (E2') (E2') (E1") (E1") (A2') (E1") (E1") (E1') (E1') (E2') (E2') (A1") (A1') (E2") (E2") (E2') (E2') (E1') (E1') (A1') (E1') (E1') (E1') (E1') (E2') (E2') (A2") (A2') (E1") (E1") (E2") (E2") (E2') (E2') (E2') (E2') (E1') (E1') (A1') (E1') (E1') (E2') (E2') (A2') (A1') (E1') (E1') (E2') (E2') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.98654 -10.98583 -10.98583 -10.98460 -10.98460 Alpha occ. eigenvalues -- -0.90982 -0.71101 -0.71101 -0.50296 -0.50296 Alpha occ. eigenvalues -- -0.46795 -0.31149 -0.31149 -0.28749 -0.28749 Alpha occ. eigenvalues -- -0.26858 -0.05839 -0.05839 Alpha virt. eigenvalues -- 0.33303 0.35935 0.35935 0.38134 0.38134 Alpha virt. eigenvalues -- 0.43876 0.43876 0.60576 0.60576 0.64172 Alpha virt. eigenvalues -- 0.64172 0.65267 0.80457 0.80457 0.80999 Alpha virt. eigenvalues -- 0.81679 0.83364 0.83364 0.85562 0.85562 Alpha virt. eigenvalues -- 0.92862 0.97566 0.97566 1.01761 1.01761 Alpha virt. eigenvalues -- 1.05668 1.05668 1.05793 1.11909 1.11909 Alpha virt. eigenvalues -- 1.24595 1.26090 1.26090 1.26562 1.26562 Alpha virt. eigenvalues -- 1.39290 1.43078 1.43078 1.56056 1.56056 Alpha virt. eigenvalues -- 1.60164 1.60164 1.63712 1.96708 1.96708 Alpha virt. eigenvalues -- 2.01729 2.01729 2.01939 2.01939 2.02221 Alpha virt. eigenvalues -- 2.09964 2.09964 2.18002 2.28837 2.28837 Alpha virt. eigenvalues -- 2.28844 2.28844 2.38411 2.39110 2.39110 Alpha virt. eigenvalues -- 2.43435 2.43435 2.49803 2.49803 2.74421 Alpha virt. eigenvalues -- 2.75898 2.79722 2.79722 2.87570 2.87570 Alpha virt. eigenvalues -- 3.02518 3.02518 3.08139 3.09945 3.09945 Alpha virt. eigenvalues -- 3.18271 3.18271 3.19275 3.19275 3.21625 Alpha virt. eigenvalues -- 3.33879 3.35578 3.35578 3.60381 3.60381 Alpha virt. eigenvalues -- 3.80918 3.80918 3.90020 3.90020 4.04771 Alpha virt. eigenvalues -- 4.04771 4.06949 4.68181 4.68181 4.68316 Alpha virt. eigenvalues -- 4.68316 5.34684 24.94823 25.34619 25.34619 Alpha virt. eigenvalues -- 25.51435 25.51435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016267 0.421128 0.552798 -0.049633 -0.132159 0.007131 2 H 0.421128 0.677424 -0.049633 -0.003216 0.007131 -0.000393 3 C 0.552798 -0.049633 5.016267 0.421128 0.552798 -0.049633 4 H -0.049633 -0.003216 0.421128 0.677424 -0.049633 -0.003216 5 C -0.132159 0.007131 0.552798 -0.049633 5.016267 0.421128 6 H 0.007131 -0.000393 -0.049633 -0.003216 0.421128 0.677424 7 C 0.552798 -0.049633 -0.132159 0.007131 -0.132159 0.007131 8 H -0.049633 -0.003216 0.007131 -0.000393 0.007131 -0.000393 9 C -0.132159 0.007131 -0.132159 0.007131 0.552798 -0.049633 10 H 0.007131 -0.000393 0.007131 -0.000393 -0.049633 -0.003216 7 8 9 10 1 C 0.552798 -0.049633 -0.132159 0.007131 2 H -0.049633 -0.003216 0.007131 -0.000393 3 C -0.132159 0.007131 -0.132159 0.007131 4 H 0.007131 -0.000393 0.007131 -0.000393 5 C -0.132159 0.007131 0.552798 -0.049633 6 H 0.007131 -0.000393 -0.049633 -0.003216 7 C 5.016267 0.421128 0.552798 -0.049633 8 H 0.421128 0.677424 -0.049633 -0.003216 9 C 0.552798 -0.049633 5.016267 0.421128 10 H -0.049633 -0.003216 0.421128 0.677424 Mulliken atomic charges: 1 1 C -0.193670 2 H -0.006330 3 C -0.193670 4 H -0.006330 5 C -0.193670 6 H -0.006330 7 C -0.193670 8 H -0.006330 9 C -0.193670 10 H -0.006330 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200000 3 C -0.200000 5 C -0.200000 7 C -0.200000 9 C -0.200000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 332.9376 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9472 YY= -36.9472 ZZ= -38.9904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6811 YY= 0.6811 ZZ= -1.3621 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -232.4935 YYYY= -232.4935 ZZZZ= -49.3476 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.4978 XXZZ= -52.6983 YYZZ= -52.6983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.488076496079D+02 E-N=-7.535055951082D+02 KE= 1.920552381841D+02 Symmetry A1 KE= 1.114267535105D+02 Symmetry A2 KE= 2.083811564800D+00 Symmetry B1 KE= 7.473643163141D+01 Symmetry B2 KE= 3.808241477438D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.004142667 0.000000000 2 1 0.000000000 -0.001094497 0.000000000 3 6 0.003939911 0.001280155 0.000000000 4 1 -0.001040928 -0.000338218 0.000000000 5 6 0.002434999 -0.003351488 0.000000000 6 1 -0.000643329 0.000885467 0.000000000 7 6 -0.003939911 0.001280155 0.000000000 8 1 0.001040928 -0.000338218 0.000000000 9 6 -0.002434999 -0.003351488 0.000000000 10 1 0.000643329 0.000885467 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004142667 RMS 0.001749267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002592929 RMS 0.000938154 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01899 0.01899 0.01899 0.01899 0.01899 Eigenvalues --- 0.01899 0.01899 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.34733 Eigenvalues --- 0.34733 0.34733 0.34733 0.34733 0.38530 Eigenvalues --- 0.38530 0.43328 0.43328 0.43328 RFO step: Lambda=-9.48097347D-05 EMin= 1.89934263D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00181551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.82D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06110 -0.00109 0.00000 -0.00315 -0.00315 2.05795 R2 2.67268 0.00259 0.00000 0.00598 0.00598 2.67866 R3 2.67268 0.00259 0.00000 0.00598 0.00598 2.67866 R4 2.06110 -0.00109 0.00000 -0.00315 -0.00315 2.05795 R5 2.67268 0.00259 0.00000 0.00598 0.00598 2.67866 R6 2.06110 -0.00109 0.00000 -0.00315 -0.00315 2.05795 R7 2.67268 0.00259 0.00000 0.00598 0.00598 2.67866 R8 2.06110 -0.00109 0.00000 -0.00315 -0.00315 2.05795 R9 2.67268 0.00259 0.00000 0.00598 0.00598 2.67866 R10 2.06110 -0.00109 0.00000 -0.00315 -0.00315 2.05795 A1 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A2 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A3 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A4 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A5 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A6 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A7 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A8 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A9 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A10 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A11 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A12 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A13 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A14 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A15 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002593 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.005090 0.001800 NO RMS Displacement 0.001816 0.001200 NO Predicted change in Energy=-4.741571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.205785 0.000000 2 1 0 0.000000 2.294807 0.000000 3 6 0 1.146770 0.372608 0.000000 4 1 0 2.182491 0.709134 0.000000 5 6 0 0.708743 -0.975500 0.000000 6 1 0 1.348854 -1.856538 0.000000 7 6 0 -1.146770 0.372608 0.000000 8 1 0 -2.182491 0.709134 0.000000 9 6 0 -0.708743 -0.975500 0.000000 10 1 0 -1.348854 -1.856538 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089022 0.000000 3 C 1.417485 2.238287 0.000000 4 H 2.238287 2.697708 1.089022 0.000000 5 C 2.293539 3.346226 1.417485 2.238287 0.000000 6 H 3.346226 4.364983 2.238287 2.697708 1.089022 7 C 1.417485 2.238287 2.293539 3.346226 2.293539 8 H 2.238287 2.697708 3.346226 4.364983 3.346226 9 C 2.293539 3.346226 2.293539 3.346226 1.417485 10 H 3.346226 4.364983 3.346226 4.364983 2.238287 6 7 8 9 10 6 H 0.000000 7 C 3.346226 0.000000 8 H 4.364983 1.089022 0.000000 9 C 2.238287 1.417485 2.238287 0.000000 10 H 2.697708 2.238287 2.697708 1.089022 0.000000 Stoichiometry C5H5(1-) Framework group D5H[5C2(.CH)] Deg. of freedom 2 Full point group D5H NOp 20 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.205785 0.000000 2 1 0 0.000000 2.294807 0.000000 3 6 0 1.146770 0.372608 0.000000 4 1 0 2.182491 0.709134 0.000000 5 6 0 0.708743 -0.975500 0.000000 6 1 0 1.348854 -1.856538 0.000000 7 6 0 -1.146770 0.372608 0.000000 8 1 0 -2.182491 0.709134 0.000000 9 6 0 -0.708743 -0.975500 0.000000 10 1 0 -1.348854 -1.856538 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8840840 8.8840840 4.4420420 Standard basis: 6-311G(d,p) (5D, 7F) There are 49 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 41 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 148.5666009227 Hartrees. NAtoms= 10 NActive= 10 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 49 13 41 17 NBsUse= 120 1.00D-06 NBFU= 49 13 41 17 Initial guess read from the read-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 (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2") (E1") (E1") Virtual (A1') (E1') (E1') (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (A2") (A2') (E2') (E2') (E1") (E1") (A1') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (A2') (E2') (E2') (E1') (E1') (A2") (E2') (E2') (E2") (E2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (E2") (E2") (A1') (E1') (E1') (A2") (E2') (E2') (E1") (E1") (A2') (E1") (E1") (E1') (E1') (E2') (E2') (A1") (A1') (E2") (E2") (E2') (E2') (E1') (E1') (A1') (E1') (E1') (E1') (E1') (E2') (E2') (A2") (A2') (E1") (E1") (E2") (E2") (E2') (E2') (E2') (E2') (E1') (E1') (A1') (E1') (E1') (E2') (E2') (A2') (A1') (E1') (E1') (E2') (E2') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=32071043. SCF Done: E(RHF) = -192.233692676 A.U. after 7 cycles Convg = 0.2342D-08 -V/T = 2.0011 ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 120 NBasis= 120 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 115 NOA= 13 NOB= 13 NVA= 102 NVB= 102 **** Warning!!: The largest alpha MO coefficient is 0.14211714D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3688645504D-01 E2= -0.9424263689D-01 alpha-beta T2 = 0.1942270335D+00 E2= -0.5300831993D+00 beta-beta T2 = 0.3688645504D-01 E2= -0.9424263689D-01 ANorm= 0.1126055036D+01 E2 = -0.7185684731D+00 EUMP2 = -0.19295226114880D+03 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31833179. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=4.25D-03 Max=7.35D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-03 Max=1.70D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.03D-04 Max=4.25D-03 LinEq1: Iter= 3 NonCon= 1 RMS=5.64D-05 Max=1.09D-03 LinEq1: Iter= 4 NonCon= 1 RMS=7.65D-06 Max=1.11D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.09D-07 Max=8.62D-06 LinEq1: Iter= 6 NonCon= 1 RMS=6.73D-08 Max=1.01D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.73D-09 Max=5.59D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.93D-10 Max=4.82D-09 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-11 Max=2.63D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000285875 0.000000000 2 1 0.000000000 -0.000013756 0.000000000 3 6 -0.000271883 -0.000088340 0.000000000 4 1 -0.000013083 -0.000004251 0.000000000 5 6 -0.000168033 0.000231278 0.000000000 6 1 -0.000008086 0.000011129 0.000000000 7 6 0.000271883 -0.000088340 0.000000000 8 1 0.000013083 -0.000004251 0.000000000 9 6 0.000168033 0.000231278 0.000000000 10 1 0.000008086 0.000011129 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285875 RMS 0.000116843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000254882 RMS 0.000085084 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.36D-05 DEPred=-4.74D-05 R= 9.19D-01 SS= 1.41D+00 RLast= 1.51D-02 DXNew= 5.0454D-01 4.5360D-02 Trust test= 9.19D-01 RLast= 1.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01899 0.01899 0.01899 0.01899 0.01899 Eigenvalues --- 0.01899 0.01899 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.34130 Eigenvalues --- 0.34733 0.34733 0.34733 0.34733 0.38547 Eigenvalues --- 0.38547 0.43328 0.43328 0.47549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.72746669D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92752 0.07248 Iteration 1 RMS(Cart)= 0.00022504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.56D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05795 -0.00001 0.00023 -0.00027 -0.00004 2.05791 R2 2.67866 -0.00025 -0.00043 -0.00010 -0.00054 2.67812 R3 2.67866 -0.00025 -0.00043 -0.00010 -0.00054 2.67812 R4 2.05795 -0.00001 0.00023 -0.00027 -0.00004 2.05791 R5 2.67866 -0.00025 -0.00043 -0.00010 -0.00054 2.67812 R6 2.05795 -0.00001 0.00023 -0.00027 -0.00004 2.05791 R7 2.67866 -0.00025 -0.00043 -0.00010 -0.00054 2.67812 R8 2.05795 -0.00001 0.00023 -0.00027 -0.00004 2.05791 R9 2.67866 -0.00025 -0.00043 -0.00010 -0.00054 2.67812 R10 2.05795 -0.00001 0.00023 -0.00027 -0.00004 2.05791 A1 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A2 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A3 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A4 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A5 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A6 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A7 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A8 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A9 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A10 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A11 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A12 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A13 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A14 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 A15 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-3.430585D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4175 -DE/DX = -0.0003 ! ! R3 R(1,7) 1.4175 -DE/DX = -0.0003 ! ! R4 R(3,4) 1.089 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4175 -DE/DX = -0.0003 ! ! R6 R(5,6) 1.089 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4175 -DE/DX = -0.0003 ! ! R8 R(7,8) 1.089 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4175 -DE/DX = -0.0003 ! ! R10 R(9,10) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.0 -DE/DX = 0.0 ! ! A3 A(3,1,7) 108.0 -DE/DX = 0.0 ! ! A4 A(1,3,4) 126.0 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.0 -DE/DX = 0.0 ! ! A6 A(4,3,5) 126.0 -DE/DX = 0.0 ! ! A7 A(3,5,6) 126.0 -DE/DX = 0.0 ! ! A8 A(3,5,9) 108.0 -DE/DX = 0.0 ! ! A9 A(6,5,9) 126.0 -DE/DX = 0.0 ! ! A10 A(1,7,8) 126.0 -DE/DX = 0.0 ! ! A11 A(1,7,9) 108.0 -DE/DX = 0.0 ! ! A12 A(8,7,9) 126.0 -DE/DX = 0.0 ! ! A13 A(5,9,7) 108.0 -DE/DX = 0.0 ! ! A14 A(5,9,10) 126.0 -DE/DX = 0.0 ! ! A15 A(7,9,10) 126.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,7,9) 0.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 180.0 -DE/DX = 0.0 ! ! D10 D(1,3,5,9) 0.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,5,9) 180.0 -DE/DX = 0.0 ! ! D13 D(3,5,9,7) 0.0 -DE/DX = 0.0 ! ! D14 D(3,5,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(6,5,9,7) 180.0 -DE/DX = 0.0 ! ! D16 D(6,5,9,10) 0.0 -DE/DX = 0.0 ! ! D17 D(1,7,9,5) 0.0 -DE/DX = 0.0 ! ! D18 D(1,7,9,10) 180.0 -DE/DX = 0.0 ! ! D19 D(8,7,9,5) 180.0 -DE/DX = 0.0 ! ! D20 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.205785 0.000000 2 1 0 0.000000 2.294807 0.000000 3 6 0 1.146770 0.372608 0.000000 4 1 0 2.182491 0.709134 0.000000 5 6 0 0.708743 -0.975500 0.000000 6 1 0 1.348854 -1.856538 0.000000 7 6 0 -1.146770 0.372608 0.000000 8 1 0 -2.182491 0.709134 0.000000 9 6 0 -0.708743 -0.975500 0.000000 10 1 0 -1.348854 -1.856538 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089022 0.000000 3 C 1.417485 2.238287 0.000000 4 H 2.238287 2.697708 1.089022 0.000000 5 C 2.293539 3.346226 1.417485 2.238287 0.000000 6 H 3.346226 4.364983 2.238287 2.697708 1.089022 7 C 1.417485 2.238287 2.293539 3.346226 2.293539 8 H 2.238287 2.697708 3.346226 4.364983 3.346226 9 C 2.293539 3.346226 2.293539 3.346226 1.417485 10 H 3.346226 4.364983 3.346226 4.364983 2.238287 6 7 8 9 10 6 H 0.000000 7 C 3.346226 0.000000 8 H 4.364983 1.089022 0.000000 9 C 2.238287 1.417485 2.238287 0.000000 10 H 2.697708 2.238287 2.697708 1.089022 0.000000 Stoichiometry C5H5(1-) Framework group D5H[5C2(.CH)] Deg. of freedom 2 Full point group D5H NOp 20 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.205785 0.000000 2 1 0 0.000000 2.294807 0.000000 3 6 0 1.146770 0.372608 0.000000 4 1 0 2.182491 0.709134 0.000000 5 6 0 0.708743 -0.975500 0.000000 6 1 0 1.348854 -1.856538 0.000000 7 6 0 -1.146770 0.372608 0.000000 8 1 0 -2.182491 0.709134 0.000000 9 6 0 -0.708743 -0.975500 0.000000 10 1 0 -1.348854 -1.856538 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8840840 8.8840840 4.4420420 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2") (E1") (E1") Virtual (A1') (E1') (E1') (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (A2") (A2') (E2') (E2') (E1") (E1") (A1') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (A2') (E2') (E2') (E1') (E1') (A2") (E2') (E2') (E2") (E2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (E2") (E2") (A1') (E1') (E1') (A2") (E1") (E1") (E2') (E2') (A2') (E1") (E1") (E1') (E1') (E2') (E2') (A1") (A1') (E2") (E2") (E2') (E2') (E1') (E1') (A1') (E1') (E1') (E1') (E1') (E2') (E2') (A2") (A2') (E1") (E1") (E2") (E2") (E2') (E2') (E2') (E2') (E1') (E1') (A1') (E1') (E1') (E2') (E2') (A2') (A1') (E1') (E1') (E2') (E2') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.98729 -10.98660 -10.98660 -10.98538 -10.98538 Alpha occ. eigenvalues -- -0.90780 -0.71058 -0.71058 -0.50353 -0.50353 Alpha occ. eigenvalues -- -0.46779 -0.31172 -0.31172 -0.28724 -0.28724 Alpha occ. eigenvalues -- -0.26733 -0.05813 -0.05813 Alpha virt. eigenvalues -- 0.33318 0.35920 0.35920 0.38113 0.38113 Alpha virt. eigenvalues -- 0.43766 0.43766 0.60477 0.60477 0.64160 Alpha virt. eigenvalues -- 0.64160 0.65323 0.80475 0.80475 0.81068 Alpha virt. eigenvalues -- 0.81524 0.83310 0.83310 0.85609 0.85609 Alpha virt. eigenvalues -- 0.92901 0.97504 0.97504 1.01774 1.01774 Alpha virt. eigenvalues -- 1.05612 1.05612 1.05867 1.11760 1.11760 Alpha virt. eigenvalues -- 1.24291 1.25740 1.25740 1.26546 1.26546 Alpha virt. eigenvalues -- 1.39334 1.43129 1.43129 1.55955 1.55955 Alpha virt. eigenvalues -- 1.60031 1.60031 1.63820 1.96529 1.96529 Alpha virt. eigenvalues -- 2.01533 2.01533 2.01852 2.01852 2.02038 Alpha virt. eigenvalues -- 2.09813 2.09813 2.18152 2.28662 2.28662 Alpha virt. eigenvalues -- 2.28798 2.28798 2.38306 2.39092 2.39092 Alpha virt. eigenvalues -- 2.43264 2.43264 2.49637 2.49637 2.73965 Alpha virt. eigenvalues -- 2.75931 2.79605 2.79605 2.87237 2.87237 Alpha virt. eigenvalues -- 3.02201 3.02201 3.08234 3.09792 3.09792 Alpha virt. eigenvalues -- 3.18304 3.18304 3.19227 3.19227 3.21552 Alpha virt. eigenvalues -- 3.33604 3.35492 3.35492 3.60134 3.60134 Alpha virt. eigenvalues -- 3.80300 3.80300 3.89603 3.89603 4.04250 Alpha virt. eigenvalues -- 4.04250 4.06771 4.68300 4.68300 4.68426 Alpha virt. eigenvalues -- 4.68426 5.34227 24.95245 25.34094 25.34094 Alpha virt. eigenvalues -- 25.50394 25.50394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016532 0.420978 0.552240 -0.049426 -0.131384 0.007062 2 H 0.420978 0.676310 -0.049426 -0.003136 0.007062 -0.000390 3 C 0.552240 -0.049426 5.016532 0.420978 0.552240 -0.049426 4 H -0.049426 -0.003136 0.420978 0.676310 -0.049426 -0.003136 5 C -0.131384 0.007062 0.552240 -0.049426 5.016532 0.420978 6 H 0.007062 -0.000390 -0.049426 -0.003136 0.420978 0.676310 7 C 0.552240 -0.049426 -0.131384 0.007062 -0.131384 0.007062 8 H -0.049426 -0.003136 0.007062 -0.000390 0.007062 -0.000390 9 C -0.131384 0.007062 -0.131384 0.007062 0.552240 -0.049426 10 H 0.007062 -0.000390 0.007062 -0.000390 -0.049426 -0.003136 7 8 9 10 1 C 0.552240 -0.049426 -0.131384 0.007062 2 H -0.049426 -0.003136 0.007062 -0.000390 3 C -0.131384 0.007062 -0.131384 0.007062 4 H 0.007062 -0.000390 0.007062 -0.000390 5 C -0.131384 0.007062 0.552240 -0.049426 6 H 0.007062 -0.000390 -0.049426 -0.003136 7 C 5.016532 0.420978 0.552240 -0.049426 8 H 0.420978 0.676310 -0.049426 -0.003136 9 C 0.552240 -0.049426 5.016532 0.420978 10 H -0.049426 -0.003136 0.420978 0.676310 Mulliken atomic charges: 1 1 C -0.194492 2 H -0.005508 3 C -0.194492 4 H -0.005508 5 C -0.194492 6 H -0.005508 7 C -0.194492 8 H -0.005508 9 C -0.194492 10 H -0.005508 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200000 3 C -0.200000 5 C -0.200000 7 C -0.200000 9 C -0.200000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 333.7182 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9309 YY= -36.9309 ZZ= -39.0251 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6981 YY= 0.6981 ZZ= -1.3962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -232.8246 YYYY= -232.8246 ZZZZ= -49.4370 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6082 XXZZ= -52.8196 YYZZ= -52.8196 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.485666009227D+02 E-N=-7.529947001614D+02 KE= 1.920272345060D+02 Symmetry A1 KE= 1.114147158227D+02 Symmetry A2 KE= 2.081175714518D+00 Symmetry B1 KE= 7.472791583082D+01 Symmetry B2 KE= 3.803427137985D+00 1|1|UNPC-CHWS-LAP29|FOpt|RMP2-FC|6-311G(d,p)|C5H5(1-)|MC608|11-Mar-201 1|0||# opt mp2/6-311g(d,p) geom=connectivity||Cyclopentadiene Opt 3||- 1,1|C,-0.0000000032,1.2057849069,0.|H,-0.000000006,2.2948072674,0.|C,1 .1467695942,0.3726080292,0.|H,2.1824914056,0.7091344486,0.|C,0.7087425 896,-0.9755004835,0.|H,1.3488538748,-1.8565380787,0.|C,-1.1467695961,0 .3726080232,0.|H,-2.1824914093,0.7091344371,0.|C,-0.7087425845,-0.9755 004872,0.|H,-1.3488538651,-1.8565380858,0.||Version=IA32W-G09RevB.01|S tate=1-A1'|HF=-192.2336927|MP2=-192.9522611|RMSD=2.342e-009|RMSF=1.168 e-004|Dipole=0.,0.,0.|PG=D05H [5C2(.C1H1)]||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 18:16:16 2011.