Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-27061.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 27062. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 7-Sep-2005 ****************************************** %chk=propanaBenz.chk ------------------------------------------------- # b3lyp/6-311+G** guess=read geom=checkpoint freq ------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------------------------- tris(cyclocpropana)benzene at B3LYP/6-311+G** --------------------------------------------- Redundant internal coordinates taken from checkpoint file: propanaBenz.chk Charge = 0 Multiplicity = 1 C,0,-1.182434178,0.,-0.6917866494 C,0,-1.182434178,0.,0.6917866494 C,0,-0.0078877233,0.,1.3699113612 C,0,1.1903219014,0.,0.6781247118 C,0,1.1903219014,0.,-0.6781247118 C,0,-0.0078877233,0.,-1.3699113612 C,0,-2.5198740934,0.,0. C,0,1.2599370467,0.,-2.1822749792 C,0,1.2599370467,0.,2.1822749792 H,0,1.5593928024,-0.9104100074,-2.7009475627 H,0,1.5593928024,0.9104100074,-2.7009475627 H,0,1.5593928024,-0.9104100074,2.7009475627 H,0,1.5593928024,0.9104100074,2.7009475627 H,0,-3.1187856048,-0.9104100074,0. H,0,-3.1187856048,0.9104100074,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3836 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3562 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5058 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3562 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5058 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3836 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.5058 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3562 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5058 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3836 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5058 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.5058 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,3,4) 120.0 calculate D2E/DX2 analytically ! ! A4 A(3,4,5) 120.0 calculate D2E/DX2 analytically ! ! A5 A(4,5,6) 120.0 calculate D2E/DX2 analytically ! ! A6 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A7 A(1,7,14) 119.2193 calculate D2E/DX2 analytically ! ! A8 A(1,7,15) 119.2193 calculate D2E/DX2 analytically ! ! A9 A(2,7,14) 119.2193 calculate D2E/DX2 analytically ! ! A10 A(2,7,15) 119.2193 calculate D2E/DX2 analytically ! ! A11 A(14,7,15) 113.3223 calculate D2E/DX2 analytically ! ! A12 A(5,8,10) 119.2193 calculate D2E/DX2 analytically ! ! A13 A(5,8,11) 119.2193 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 119.2193 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 119.2193 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 113.3223 calculate D2E/DX2 analytically ! ! A17 A(3,9,12) 119.2193 calculate D2E/DX2 analytically ! ! A18 A(3,9,13) 119.2193 calculate D2E/DX2 analytically ! ! A19 A(4,9,12) 119.2193 calculate D2E/DX2 analytically ! ! A20 A(4,9,13) 119.2193 calculate D2E/DX2 analytically ! ! A21 A(12,9,13) 113.3223 calculate D2E/DX2 analytically ! ! A22 L(6,1,7,5,-1) 182.6499 calculate D2E/DX2 analytically ! ! A23 L(3,2,7,4,-1) 182.6499 calculate D2E/DX2 analytically ! ! A24 L(2,3,9,1,-1) 182.6499 calculate D2E/DX2 analytically ! ! A25 L(5,4,9,6,-1) 182.6499 calculate D2E/DX2 analytically ! ! A26 L(4,5,8,3,-1) 182.6499 calculate D2E/DX2 analytically ! ! A27 L(1,6,8,2,-1) 182.6499 calculate D2E/DX2 analytically ! ! A28 L(6,1,7,5,-2) 180.0 calculate D2E/DX2 analytically ! ! A29 L(3,2,7,4,-2) 180.0 calculate D2E/DX2 analytically ! ! A30 L(2,3,9,1,-2) 180.0 calculate D2E/DX2 analytically ! ! A31 L(5,4,9,6,-2) 180.0 calculate D2E/DX2 analytically ! ! A32 L(4,5,8,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A33 L(1,6,8,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,8,10) 107.4826 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,11) -107.4826 calculate D2E/DX2 analytically ! ! D5 D(1,2,9,12) -107.4826 calculate D2E/DX2 analytically ! ! D6 D(1,2,9,13) 107.4826 calculate D2E/DX2 analytically ! ! D7 D(4,3,7,14) 107.4826 calculate D2E/DX2 analytically ! ! D8 D(4,3,7,15) -107.4826 calculate D2E/DX2 analytically ! ! D9 D(3,4,8,10) -107.4826 calculate D2E/DX2 analytically ! ! D10 D(3,4,8,11) 107.4826 calculate D2E/DX2 analytically ! ! D11 D(6,5,9,12) 107.4826 calculate D2E/DX2 analytically ! ! D12 D(6,5,9,13) -107.4826 calculate D2E/DX2 analytically ! ! D13 D(5,6,7,14) -107.4826 calculate D2E/DX2 analytically ! ! D14 D(5,6,7,15) 107.4826 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,7,8,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(14,7,8,11) 143.5854 calculate D2E/DX2 analytically ! ! D19 D(15,7,8,10) -143.5854 calculate D2E/DX2 analytically ! ! D20 D(15,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D21 D(14,7,9,12) 0.0 calculate D2E/DX2 analytically ! ! D22 D(14,7,9,13) -143.5854 calculate D2E/DX2 analytically ! ! D23 D(15,7,9,12) 143.5854 calculate D2E/DX2 analytically ! ! D24 D(15,7,9,13) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D27 D(10,8,9,12) 0.0 calculate D2E/DX2 analytically ! ! D28 D(10,8,9,13) 143.5854 calculate D2E/DX2 analytically ! ! D29 D(11,8,9,12) -143.5854 calculate D2E/DX2 analytically ! ! D30 D(11,8,9,13) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182434 0.000000 -0.691787 2 6 0 -1.182434 0.000000 0.691787 3 6 0 -0.007888 0.000000 1.369911 4 6 0 1.190322 0.000000 0.678125 5 6 0 1.190322 0.000000 -0.678125 6 6 0 -0.007888 0.000000 -1.369911 7 6 0 -2.519874 0.000000 0.000000 8 6 0 1.259937 0.000000 -2.182275 9 6 0 1.259937 0.000000 2.182275 10 1 0 1.559393 -0.910410 -2.700948 11 1 0 1.559393 0.910410 -2.700948 12 1 0 1.559393 -0.910410 2.700948 13 1 0 1.559393 0.910410 2.700948 14 1 0 -3.118786 -0.910410 0.000000 15 1 0 -3.118786 0.910410 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383573 0.000000 3 C 2.372795 1.356249 0.000000 4 C 2.739823 2.372795 1.383573 0.000000 5 C 2.372795 2.739823 2.372795 1.356249 0.000000 6 C 1.356249 2.372795 2.739823 2.372795 1.383573 7 C 1.505760 1.505760 2.861247 3.771658 3.771658 8 C 2.861247 3.771658 3.771658 2.861247 1.505760 9 C 3.771658 2.861247 1.505760 1.505760 2.861247 10 H 3.518976 4.456131 4.456131 3.518976 2.248749 11 H 3.518976 4.456131 4.456131 3.518976 2.248749 12 H 4.456131 3.518976 2.248749 2.248749 3.518976 13 H 4.456131 3.518976 2.248749 2.248749 3.518976 14 H 2.248749 2.248749 3.518976 4.456131 4.456131 15 H 2.248749 2.248749 3.518976 4.456131 4.456131 6 7 8 9 10 6 C 0.000000 7 C 2.861247 0.000000 8 C 1.505760 4.364550 0.000000 9 C 3.771658 4.364550 4.364550 0.000000 10 H 2.248749 4.976382 1.089744 4.976382 0.000000 11 H 2.248749 4.976382 1.089744 4.976382 1.820820 12 H 4.456131 4.976382 4.976382 1.089744 5.401895 13 H 4.456131 4.976382 4.976382 1.089744 5.700514 14 H 3.518976 1.089744 4.976382 4.976382 5.401895 15 H 3.518976 1.089744 4.976382 4.976382 5.700514 11 12 13 14 15 11 H 0.000000 12 H 5.700514 0.000000 13 H 5.401895 1.820820 0.000000 14 H 5.700514 5.401895 5.700514 0.000000 15 H 5.401895 5.700514 5.401895 1.820820 0.000000 Stoichiometry C9H6 Framework group D3H[3C2(C),SGH(C6),3SGV(H2)] Deg. of freedom 5 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678125 1.190322 0.000000 2 6 0 1.369911 -0.007888 0.000000 3 6 0 0.691787 -1.182434 0.000000 4 6 0 -0.691787 -1.182434 0.000000 5 6 0 -1.369911 -0.007888 0.000000 6 6 0 -0.678125 1.190322 0.000000 7 6 0 2.182275 1.259937 0.000000 8 6 0 -2.182275 1.259937 0.000000 9 6 0 0.000000 -2.519874 0.000000 10 1 0 -2.700948 1.559393 0.910410 11 1 0 -2.700948 1.559393 -0.910410 12 1 0 0.000000 -3.118786 0.910410 13 1 0 0.000000 -3.118786 -0.910410 14 1 0 2.700948 1.559393 0.910410 15 1 0 2.700948 1.559393 -0.910410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3367050 2.3367050 1.1960700 Standard basis: 6-311+G(d,p) (5D, 7F) There are 86 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 76 symmetry adapted basis functions of B1 symmetry. There are 40 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 234 basis functions, 372 primitive gaussians, 243 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.2107995069 Hartrees. NAtoms= 15 NActive= 15 NUniq= 3 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 234 RedAO= T NBF= 86 32 76 40 NBsUse= 231 1.00D-06 NBFU= 85 32 74 40 Initial guess read from the checkpoint file: propanaBenz.chk Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (A1') (A2') (E') (E') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A1') (?B) (?B) (?B) (?B) (?C) (?C) (?C) (A1') (?D) (?D) (?D) (?D) (E") (E") (A1") (A2") (?E) (?E) (?E) (?E) (?E) (A2') (E") (E") (?E) (?E) (?E) (?E) (E') (E') (A1') (E') (E') (A2") (E') (E') (A2') (A1') (E") (E") (?A) (?A) (?A) (A2") (E") (E") (?A) (A2') (?A) (?A) (E') (E') (A1") (A2") (E") (E") (?A) (?A) (?A) (E') (E') (A2') (E") (E") (A1') (A2') (E') (E') (E') (E') (?A) (?A) (?A) (A2') (A2") (E') (E") (E") (E') (A1") (E') (E') (A2') (A2") (E") (E") (E") (E") (A1') (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (?A) (?A) (?A) (A2') (A1') (A1") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A2') (E') (E') (A1') (A2') (A1") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2") (A1') (E') (E') (E") (E") (A1") (A2') (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (E") (E") (E') (E') (E") (E") (E') (E') (A1') (A1") (A2') (A1') (E') (E') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB+HF-LYP) = -346.343858423 A.U. after 1 cycles Convg = 0.1589D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 231 NBasis= 234 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 231 NOA= 30 NOB= 30 NVA= 201 NVB= 201 **** Warning!!: The largest alpha MO coefficient is 0.10861185D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 24 IRICut= 24 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 24 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 24 vectors were produced by pass 5. 20 vectors were produced by pass 6. 6 vectors were produced by pass 7. 6 vectors were produced by pass 8. 6 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 188 with in-core refinement. Isotropic polarizability for W= 0.000000 96.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?A) (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (A1') (A2') (E') (E') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A1') (?B) (?B) (?B) (?B) (?C) (?C) (?C) (A1') (?D) (?D) (?D) (?D) (E") (E") (A1") (A2") (?E) (?E) (?E) (?E) (?E) (A2') (E") (E") (?E) (?E) (?E) (?E) (E') (E') (A1') (E') (E') (A2") (E') (E') (A2') (A1') (E") (E") (?A) (?A) (?A) (A2") (E") (E") (?A) (A2') (?A) (?A) (E') (E') (A1") (A2") (E") (E") (?A) (?A) (?A) (E') (E') (A2') (E") (E") (A1') (A2') (E') (E') (E') (E') (?A) (?A) (?A) (A2') (A2") (E') (E") (E") (E') (A1") (E') (E') (A2') (A2") (E") (E") (E") (E") (A1') (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (?A) (?A) (?A) (A2') (A1') (A1") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A2') (E') (E') (A1') (A2') (A1") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2") (A1') (E') (E') (E") (E") (A1") (A2') (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (E") (E") (E') (E') (E") (E") (E') (E') (A1') (A1") (A2') (A1') (E') (E') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.21811 -10.21811 -10.21811 -10.19362 -10.19335 Alpha occ. eigenvalues -- -10.19335 -10.19269 -10.19269 -10.19236 -0.92685 Alpha occ. eigenvalues -- -0.86778 -0.86778 -0.70300 -0.65845 -0.65845 Alpha occ. eigenvalues -- -0.56594 -0.56594 -0.52934 -0.47847 -0.45472 Alpha occ. eigenvalues -- -0.45472 -0.40136 -0.39011 -0.37241 -0.37241 Alpha occ. eigenvalues -- -0.33723 -0.26153 -0.26152 -0.24746 -0.24746 Alpha virt. eigenvalues -- -0.01789 -0.01789 0.00799 0.01578 0.01580 Alpha virt. eigenvalues -- 0.03664 0.04713 0.04714 0.05048 0.06031 Alpha virt. eigenvalues -- 0.06254 0.06256 0.08512 0.08527 0.09355 Alpha virt. eigenvalues -- 0.09355 0.10036 0.12031 0.12058 0.12088 Alpha virt. eigenvalues -- 0.12217 0.13006 0.13045 0.13047 0.14505 Alpha virt. eigenvalues -- 0.16967 0.16977 0.17480 0.17506 0.18420 Alpha virt. eigenvalues -- 0.18456 0.19591 0.20412 0.20466 0.20503 Alpha virt. eigenvalues -- 0.21410 0.21461 0.21949 0.23301 0.24429 Alpha virt. eigenvalues -- 0.24431 0.25106 0.25906 0.25913 0.26143 Alpha virt. eigenvalues -- 0.30557 0.30597 0.32950 0.38417 0.38423 Alpha virt. eigenvalues -- 0.44472 0.44746 0.44781 0.48195 0.50161 Alpha virt. eigenvalues -- 0.51939 0.51952 0.52619 0.52957 0.52967 Alpha virt. eigenvalues -- 0.54557 0.59793 0.59795 0.61073 0.61361 Alpha virt. eigenvalues -- 0.61432 0.61455 0.64503 0.64532 0.65558 Alpha virt. eigenvalues -- 0.65761 0.68023 0.68027 0.68795 0.68841 Alpha virt. eigenvalues -- 0.68850 0.71779 0.71809 0.74168 0.75251 Alpha virt. eigenvalues -- 0.75257 0.76664 0.79922 0.81326 0.81351 Alpha virt. eigenvalues -- 0.85102 0.85106 0.87516 0.88106 0.88111 Alpha virt. eigenvalues -- 0.94681 1.00125 1.07260 1.07270 1.07271 Alpha virt. eigenvalues -- 1.07272 1.18530 1.21626 1.21639 1.23771 Alpha virt. eigenvalues -- 1.23844 1.24662 1.24662 1.30757 1.30758 Alpha virt. eigenvalues -- 1.32059 1.43890 1.43899 1.48786 1.50815 Alpha virt. eigenvalues -- 1.50816 1.50852 1.59273 1.59274 1.60805 Alpha virt. eigenvalues -- 1.60810 1.63425 1.63441 1.64925 1.65982 Alpha virt. eigenvalues -- 1.71396 1.76661 1.77999 1.78000 1.83519 Alpha virt. eigenvalues -- 1.84731 1.84749 1.87525 1.87525 1.89683 Alpha virt. eigenvalues -- 1.89693 1.99186 1.99187 2.00143 2.04463 Alpha virt. eigenvalues -- 2.04463 2.11406 2.16305 2.18237 2.21482 Alpha virt. eigenvalues -- 2.21493 2.23505 2.23505 2.30941 2.37974 Alpha virt. eigenvalues -- 2.37997 2.46643 2.46646 2.51863 2.53674 Alpha virt. eigenvalues -- 2.55462 2.58592 2.58598 2.60255 2.60257 Alpha virt. eigenvalues -- 2.60577 2.71421 2.73006 2.73007 2.76788 Alpha virt. eigenvalues -- 2.82332 2.82333 2.86469 2.87132 2.87155 Alpha virt. eigenvalues -- 2.89478 2.91794 2.91795 2.95584 2.95586 Alpha virt. eigenvalues -- 2.99032 2.99032 3.01621 3.01622 3.03074 Alpha virt. eigenvalues -- 3.07604 3.36484 3.37681 3.43803 3.43805 Alpha virt. eigenvalues -- 3.58360 3.58379 3.69618 3.71261 3.71261 Alpha virt. eigenvalues -- 3.88978 3.88987 3.96089 4.00205 4.24467 Alpha virt. eigenvalues -- 4.24472 4.83740 23.41348 23.83583 23.83591 Alpha virt. eigenvalues -- 23.86869 23.98458 23.98459 24.34183 24.46224 Alpha virt. eigenvalues -- 24.46224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.391367 1.068088 -0.189386 -0.068712 -0.148145 0.828567 2 C 1.068088 6.506181 0.842064 -0.102832 0.016150 -0.148145 3 C -0.189386 0.842064 6.257842 0.896395 -0.102832 -0.068712 4 C -0.068712 -0.102832 0.896395 6.257842 0.842064 -0.189386 5 C -0.148145 0.016150 -0.102832 0.842064 6.506181 1.068088 6 C 0.828567 -0.148145 -0.068712 -0.189386 1.068088 6.391367 7 C -1.649721 -1.698618 -0.247334 -0.109943 -0.202997 -0.342901 8 C -0.342901 -0.202997 -0.109943 -0.247334 -1.698618 -1.649721 9 C -0.174918 -0.597157 -1.547492 -1.547492 -0.597157 -0.174918 10 H -0.001031 0.004992 0.004254 -0.002562 0.025284 0.024524 11 H -0.001031 0.004992 0.004254 -0.002562 0.025284 0.024524 12 H 0.004631 0.003416 0.022206 0.022206 0.003416 0.004631 13 H 0.004631 0.003416 0.022206 0.022206 0.003416 0.004631 14 H 0.024524 0.025284 -0.002562 0.004254 0.004992 -0.001031 15 H 0.024524 0.025284 -0.002562 0.004254 0.004992 -0.001031 7 8 9 10 11 12 1 C -1.649721 -0.342901 -0.174918 -0.001031 -0.001031 0.004631 2 C -1.698618 -0.202997 -0.597157 0.004992 0.004992 0.003416 3 C -0.247334 -0.109943 -1.547492 0.004254 0.004254 0.022206 4 C -0.109943 -0.247334 -1.547492 -0.002562 -0.002562 0.022206 5 C -0.202997 -1.698618 -0.597157 0.025284 0.025284 0.003416 6 C -0.342901 -1.649721 -0.174918 0.024524 0.024524 0.004631 7 C 9.434574 0.532706 0.545323 -0.003166 -0.003166 -0.002952 8 C 0.532706 9.434574 0.545323 0.273595 0.273595 -0.002952 9 C 0.545323 0.545323 9.843359 -0.003421 -0.003421 0.268004 10 H -0.003166 0.273595 -0.003421 0.547308 -0.037630 -0.000026 11 H -0.003166 0.273595 -0.003421 -0.037630 0.547308 0.000008 12 H -0.002952 -0.002952 0.268004 -0.000026 0.000008 0.547255 13 H -0.002952 -0.002952 0.268004 0.000008 -0.000026 -0.037684 14 H 0.273595 -0.003166 -0.003421 -0.000026 0.000008 -0.000026 15 H 0.273595 -0.003166 -0.003421 0.000008 -0.000026 0.000008 13 14 15 1 C 0.004631 0.024524 0.024524 2 C 0.003416 0.025284 0.025284 3 C 0.022206 -0.002562 -0.002562 4 C 0.022206 0.004254 0.004254 5 C 0.003416 0.004992 0.004992 6 C 0.004631 -0.001031 -0.001031 7 C -0.002952 0.273595 0.273595 8 C -0.002952 -0.003166 -0.003166 9 C 0.268004 -0.003421 -0.003421 10 H 0.000008 -0.000026 0.000008 11 H -0.000026 0.000008 -0.000026 12 H -0.037684 -0.000026 0.000008 13 H 0.547255 0.000008 -0.000026 14 H 0.000008 0.547308 -0.037630 15 H -0.000026 -0.037630 0.547308 Mulliken atomic charges: 1 1 C 0.229515 2 C 0.249883 3 C 0.221604 4 C 0.221604 5 C 0.249883 6 C 0.229515 7 C -0.796042 8 C -0.796042 9 C -0.817194 10 H 0.167888 11 H 0.167888 12 H 0.167862 13 H 0.167862 14 H 0.167888 15 H 0.167888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.229515 2 C 0.249883 3 C 0.221604 4 C 0.221604 5 C 0.249883 6 C 0.229515 7 C -0.460267 8 C -0.460267 9 C -0.481471 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.077445 2 C -0.077532 3 C -0.077470 4 C -0.077470 5 C -0.077532 6 C -0.077445 7 C 0.218693 8 C 0.218693 9 C 0.218555 10 H -0.031834 11 H -0.031834 12 H -0.031855 13 H -0.031855 14 H -0.031834 15 H -0.031834 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.077445 2 C -0.077532 3 C -0.077470 4 C -0.077470 5 C -0.077532 6 C -0.077445 7 C 0.155025 8 C 0.155025 9 C 0.154845 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 987.2843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4598 YY= -49.4609 ZZ= -51.3047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6153 YY= 0.6142 ZZ= -1.2295 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -14.9545 ZZZ= 0.0000 XYY= 0.0000 XXY= 14.9554 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0011 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -650.3245 YYYY= -650.3390 ZZZZ= -78.1123 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -216.7745 XXZZ= -115.2194 YYZZ= -115.2229 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.752107995069D+02 E-N=-1.553290410254D+03 KE= 3.447747415716D+02 Symmetry A1 KE= 1.860212893067D+02 Symmetry A2 KE= 4.421456246737D+00 Symmetry B1 KE= 1.458656958063D+02 Symmetry B2 KE= 8.466300211801D+00 Exact polarizability: 115.296 0.000 115.296 0.000 0.000 58.614 Approx polarizability: 193.725 0.000 193.728 0.000 0.000 89.568 Density matrix has only Abelian symmetry. Density matrix has only Abelian symmetry. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0004 0.0007 10.5967 11.1046 12.6233 Low frequencies --- 110.4496 229.8459 230.5531 Diagonal vibrational polarizability: 6.0304648 6.0353214 27.6176283 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E" E" Frequencies -- 110.4488 229.8421 230.5520 Red. masses -- 2.9481 3.3241 3.3248 Frc consts -- 0.0212 0.1035 0.1041 IR Inten -- 12.4569 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.15 0.00 0.00 -0.19 2 6 0.00 0.00 0.12 0.00 0.00 0.24 0.00 0.00 -0.04 3 6 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 0.22 4 6 0.00 0.00 0.12 0.00 0.00 -0.09 0.00 0.00 0.22 5 6 0.00 0.00 0.12 0.00 0.00 -0.24 0.00 0.00 -0.04 6 6 0.00 0.00 0.12 0.00 0.00 -0.15 0.00 0.00 -0.19 7 6 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.08 8 6 0.00 0.00 -0.18 0.00 0.00 0.14 0.00 0.00 0.08 9 6 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 -0.17 10 1 -0.17 0.10 -0.31 0.21 -0.20 0.33 0.20 0.02 0.19 11 1 0.17 -0.10 -0.31 -0.21 0.20 0.33 -0.20 -0.02 0.19 12 1 0.00 -0.20 -0.31 -0.13 0.00 0.00 0.00 -0.32 -0.38 13 1 0.00 0.20 -0.31 0.13 0.00 0.00 0.00 0.32 -0.38 14 1 0.17 0.10 -0.31 0.21 0.20 -0.33 -0.20 0.02 0.19 15 1 -0.17 -0.10 -0.31 -0.21 -0.20 -0.33 0.20 -0.02 0.19 4 5 6 E' E' E" Frequencies -- 388.3357 388.5361 406.1628 Red. masses -- 3.8314 3.8312 4.8842 Frc consts -- 0.3404 0.3408 0.4747 IR Inten -- 24.9134 24.9067 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.14 0.00 0.03 -0.05 0.00 0.00 0.00 0.29 2 6 -0.10 0.07 0.00 0.10 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.05 0.00 0.12 -0.09 0.00 0.00 0.00 -0.30 4 6 0.00 0.05 0.00 0.12 0.09 0.00 0.00 0.00 0.30 5 6 0.10 0.07 0.00 0.10 0.01 0.00 0.00 0.00 0.01 6 6 -0.03 0.14 0.00 0.03 0.05 0.00 0.00 0.00 -0.29 7 6 0.18 -0.24 0.00 -0.03 0.18 0.00 0.00 0.00 0.04 8 6 -0.18 -0.24 0.00 -0.03 -0.18 0.00 0.00 0.00 -0.04 9 6 0.00 0.07 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 10 1 -0.25 -0.35 0.00 -0.07 -0.25 0.00 0.13 0.19 -0.02 11 1 -0.25 -0.35 0.00 -0.07 -0.25 0.00 -0.13 -0.19 -0.02 12 1 0.00 0.07 0.00 -0.49 0.00 0.00 0.46 0.00 0.00 13 1 0.00 0.07 0.00 -0.49 0.00 0.00 -0.46 0.00 0.00 14 1 0.25 -0.35 0.00 -0.07 0.25 0.00 0.13 -0.19 0.02 15 1 0.25 -0.35 0.00 -0.07 0.25 0.00 -0.13 0.19 0.02 7 8 9 E" ?A ?A Frequencies -- 406.3505 579.4863 609.0387 Red. masses -- 4.8799 7.4741 8.6181 Frc consts -- 0.4747 1.4788 1.8834 IR Inten -- 0.0000 0.0002 5.3353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 -0.13 0.25 0.00 0.05 -0.26 0.00 2 6 0.00 0.00 0.34 -0.15 0.23 0.00 0.37 -0.08 0.00 3 6 0.00 0.00 -0.16 0.28 -0.01 0.00 -0.01 0.20 0.00 4 6 0.00 0.00 -0.16 0.28 0.01 0.00 0.01 0.20 0.00 5 6 0.00 0.00 0.34 -0.15 -0.23 0.00 -0.37 -0.08 0.00 6 6 0.00 0.00 -0.18 -0.13 -0.25 0.00 -0.05 -0.26 0.00 7 6 0.00 0.00 0.02 0.10 -0.17 0.00 0.20 -0.04 0.00 8 6 0.00 0.00 0.02 0.10 0.17 0.00 -0.20 -0.04 0.00 9 6 0.00 0.00 -0.04 -0.20 0.00 0.00 0.00 0.31 0.00 10 1 0.19 0.35 0.01 0.13 0.23 0.00 -0.18 -0.01 0.00 11 1 -0.19 -0.35 0.01 0.13 0.23 0.00 -0.18 -0.01 0.00 12 1 0.00 0.02 -0.03 -0.26 0.00 0.00 0.00 0.30 -0.01 13 1 0.00 -0.02 -0.03 -0.26 0.00 0.00 0.00 0.30 0.01 14 1 -0.19 0.35 0.01 0.13 -0.23 0.00 0.18 -0.01 0.00 15 1 0.19 -0.35 0.01 0.13 -0.23 0.00 0.18 -0.01 0.00 10 11 12 ?A A1' A1" Frequencies -- 609.0772 661.6652 666.8760 Red. masses -- 8.6228 5.2637 4.8596 Frc consts -- 1.8847 1.3577 1.2733 IR Inten -- 5.3492 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.27 0.00 0.10 -0.01 0.00 0.00 0.00 0.24 2 6 0.01 -0.16 0.00 0.04 0.09 0.00 0.00 0.00 -0.24 3 6 0.29 -0.21 0.00 -0.06 -0.09 0.00 0.00 0.00 0.24 4 6 0.29 0.21 0.00 0.06 -0.09 0.00 0.00 0.00 -0.24 5 6 0.01 0.16 0.00 -0.04 0.09 0.00 0.00 0.00 0.24 6 6 -0.16 0.27 0.00 -0.10 -0.01 0.00 0.00 0.00 -0.24 7 6 -0.19 -0.20 0.00 0.28 0.16 0.00 0.00 0.00 0.00 8 6 -0.19 0.20 0.00 -0.28 0.16 0.00 0.00 0.00 0.00 9 6 0.16 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 10 1 -0.20 0.18 0.00 -0.28 0.16 0.01 0.16 0.29 0.00 11 1 -0.20 0.18 0.00 -0.28 0.16 -0.01 -0.16 -0.29 0.00 12 1 0.12 0.00 0.00 0.00 -0.32 0.01 -0.33 0.00 0.00 13 1 0.12 0.00 0.00 0.00 -0.32 -0.01 0.33 0.00 0.00 14 1 -0.20 -0.18 0.00 0.28 0.16 0.01 0.16 -0.29 0.00 15 1 -0.20 -0.18 0.00 0.28 0.16 -0.01 -0.16 0.29 0.00 13 14 15 ?B ?C ?C Frequencies -- 978.6279 983.8207 983.8277 Red. masses -- 1.2748 7.1545 7.1622 Frc consts -- 0.7193 4.0800 4.0844 IR Inten -- 0.6970 5.1582 5.1473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.03 0.10 0.00 0.16 0.26 0.00 2 6 0.00 0.00 0.03 0.22 0.05 0.00 0.21 -0.06 0.00 3 6 0.00 0.00 0.03 -0.17 0.24 0.00 0.02 0.11 0.00 4 6 0.00 0.00 0.03 0.17 0.24 0.00 0.02 -0.11 0.00 5 6 0.00 0.00 0.03 -0.22 0.05 0.00 0.21 0.06 0.00 6 6 0.00 0.00 0.03 0.03 0.10 0.00 0.16 -0.26 0.00 7 6 0.00 0.00 -0.08 -0.17 -0.12 0.00 -0.31 -0.17 0.00 8 6 0.00 0.00 -0.08 0.17 -0.12 0.00 -0.31 0.17 0.00 9 6 0.00 0.00 -0.08 0.00 -0.41 0.00 -0.02 0.00 0.00 10 1 0.32 -0.19 0.16 0.06 -0.23 -0.02 -0.29 0.06 0.04 11 1 -0.32 0.19 0.16 0.06 -0.23 0.02 -0.29 0.06 -0.04 12 1 0.00 0.37 0.16 0.00 -0.33 0.05 -0.20 0.00 0.00 13 1 0.00 -0.37 0.16 0.00 -0.33 -0.05 -0.20 0.00 0.00 14 1 -0.32 -0.19 0.16 -0.06 -0.23 -0.02 -0.29 -0.06 -0.04 15 1 0.32 0.19 0.16 -0.06 -0.23 0.02 -0.29 -0.06 0.04 16 17 18 ?B ?B ?B Frequencies -- 989.5226 999.9684 1000.3764 Red. masses -- 1.1498 1.2880 1.2879 Frc consts -- 0.6633 0.7588 0.7594 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.04 2 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.03 3 6 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.01 4 6 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.01 5 6 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.03 6 6 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.04 7 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 8 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 10 1 -0.20 -0.35 0.00 0.12 -0.28 0.10 0.42 -0.11 0.18 11 1 0.20 0.35 0.00 -0.12 0.28 0.10 -0.42 0.11 0.18 12 1 0.41 0.00 0.00 0.00 -0.49 -0.20 0.20 0.00 0.00 13 1 -0.41 0.00 0.00 0.00 0.49 -0.20 -0.20 0.00 0.00 14 1 -0.20 0.35 0.00 -0.12 -0.28 0.10 0.42 0.11 -0.18 15 1 0.20 -0.35 0.00 0.12 0.28 0.10 -0.42 -0.11 -0.18 19 20 21 ?C E" E" Frequencies -- 1023.4048 1031.7987 1032.0381 Red. masses -- 11.3799 1.2174 1.2176 Frc consts -- 7.0224 0.7636 0.7641 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.40 0.00 0.00 0.00 0.03 0.00 0.00 -0.07 2 6 0.34 -0.20 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 3 6 0.34 -0.20 0.00 0.00 0.00 -0.07 0.00 0.00 0.01 4 6 -0.34 -0.20 0.00 0.00 0.00 0.07 0.00 0.00 0.01 5 6 -0.34 -0.20 0.00 0.00 0.00 0.05 0.00 0.00 0.06 6 6 0.00 0.40 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 8 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 10 1 -0.07 0.04 -0.04 -0.01 -0.31 0.06 -0.31 -0.37 -0.03 11 1 -0.07 0.04 0.04 0.01 0.31 0.06 0.31 0.37 -0.03 12 1 0.00 -0.08 -0.04 -0.54 0.00 0.00 0.00 0.16 0.06 13 1 0.00 -0.08 0.04 0.54 0.00 0.00 0.00 -0.16 0.06 14 1 0.07 0.04 -0.04 -0.01 0.31 -0.06 0.31 -0.37 -0.03 15 1 0.07 0.04 0.04 0.01 -0.31 -0.06 -0.31 0.37 -0.03 22 23 24 A2' ?A ?A Frequencies -- 1038.4121 1092.1264 1099.6903 Red. masses -- 3.0769 1.7433 1.2928 Frc consts -- 1.9548 1.2251 0.9212 IR Inten -- 0.0000 0.0030 17.1661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.11 0.00 0.06 0.04 0.00 -0.01 -0.01 0.00 2 6 0.16 0.07 0.00 -0.06 -0.03 0.00 -0.02 0.00 0.00 3 6 -0.02 0.18 0.00 0.01 -0.07 0.00 -0.01 0.00 0.00 4 6 -0.02 -0.18 0.00 0.01 0.07 0.00 -0.01 0.00 0.00 5 6 0.16 -0.07 0.00 -0.06 0.03 0.00 -0.02 0.00 0.00 6 6 -0.14 0.11 0.00 0.06 -0.04 0.00 -0.01 0.01 0.00 7 6 0.00 0.00 0.00 -0.06 0.10 0.00 0.04 -0.05 0.00 8 6 0.00 0.00 0.00 -0.06 -0.10 0.00 0.04 0.05 0.00 9 6 0.00 0.00 0.00 0.12 0.00 0.00 0.13 0.00 0.00 10 1 0.18 0.32 0.00 0.19 0.34 0.00 -0.14 -0.26 0.00 11 1 0.18 0.32 0.00 0.19 0.34 0.00 -0.14 -0.26 0.00 12 1 -0.37 0.00 0.00 -0.40 0.00 0.00 -0.57 0.00 0.00 13 1 -0.37 0.00 0.00 -0.40 0.00 0.00 -0.57 0.00 0.00 14 1 0.18 -0.32 0.00 0.19 -0.34 0.00 -0.14 0.26 0.00 15 1 0.18 -0.32 0.00 0.19 -0.34 0.00 -0.14 0.26 0.00 25 26 27 ?A E' E' Frequencies -- 1099.8397 1331.1350 1331.2349 Red. masses -- 1.2928 6.4116 6.4157 Frc consts -- 0.9214 6.6936 6.6989 IR Inten -- 17.1597 10.5073 10.5136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.26 -0.22 0.00 -0.13 -0.16 0.00 2 6 0.00 -0.01 0.00 -0.20 0.14 0.00 0.05 0.31 0.00 3 6 0.01 -0.01 0.00 0.10 0.22 0.00 0.32 0.01 0.00 4 6 -0.01 -0.01 0.00 0.10 -0.22 0.00 -0.32 0.01 0.00 5 6 0.00 -0.01 0.00 -0.20 -0.14 0.00 -0.05 0.31 0.00 6 6 0.00 -0.02 0.00 0.26 0.22 0.00 0.13 -0.16 0.00 7 6 -0.05 0.10 0.00 -0.07 -0.01 0.00 -0.01 -0.06 0.00 8 6 0.05 0.10 0.00 -0.07 0.01 0.00 0.01 -0.06 0.00 9 6 0.00 0.02 0.00 -0.06 0.00 0.00 0.00 -0.08 0.00 10 1 -0.25 -0.42 0.00 -0.30 0.13 -0.14 0.13 -0.14 0.08 11 1 -0.25 -0.42 0.00 -0.30 0.13 0.14 0.13 -0.14 -0.08 12 1 0.00 0.01 0.00 -0.06 0.00 0.00 0.00 -0.37 -0.16 13 1 0.00 0.01 0.00 -0.06 0.00 0.00 0.00 -0.37 0.16 14 1 0.25 -0.42 0.00 -0.30 -0.13 0.14 -0.13 -0.14 0.08 15 1 0.25 -0.42 0.00 -0.30 -0.13 -0.14 -0.13 -0.14 -0.08 28 29 30 ?C ?C ?C Frequencies -- 1483.6933 1486.8338 1487.0251 Red. masses -- 1.1308 1.1623 1.1622 Frc consts -- 1.4666 1.5139 1.5142 IR Inten -- 0.0153 18.7467 18.7742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 0.02 0.00 -0.02 0.02 0.00 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.03 -0.01 0.00 3 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 -0.03 0.00 4 6 -0.01 0.00 0.00 0.03 0.01 0.00 -0.01 0.03 0.00 5 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.03 0.01 0.00 6 6 0.01 0.01 0.00 -0.02 0.02 0.00 -0.02 -0.02 0.00 7 6 0.05 0.03 0.00 0.03 0.02 0.00 0.06 0.03 0.00 8 6 -0.05 0.03 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 9 6 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.00 0.00 10 1 0.28 -0.16 0.23 0.21 -0.12 0.17 -0.35 0.21 -0.29 11 1 0.28 -0.16 -0.23 0.21 -0.12 -0.17 -0.35 0.21 0.29 12 1 0.00 0.34 0.24 0.00 -0.46 -0.32 0.01 0.00 0.00 13 1 0.00 0.34 -0.24 0.00 -0.46 0.32 0.01 0.00 0.00 14 1 -0.28 -0.16 0.23 -0.21 -0.12 0.17 -0.35 -0.21 0.29 15 1 -0.28 -0.16 -0.23 -0.21 -0.12 -0.17 -0.35 -0.21 -0.29 31 32 33 A1' E' E' Frequencies -- 1614.7045 1734.0144 1734.1651 Red. masses -- 8.3864 11.6624 11.6628 Frc consts -- 12.8828 20.6606 20.6649 IR Inten -- 0.0001 0.2784 0.2720 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.00 0.00 0.53 -0.06 0.00 0.11 -0.11 0.00 2 6 0.16 0.27 0.00 -0.14 -0.11 0.00 0.16 0.50 0.00 3 6 -0.15 -0.27 0.00 0.29 0.25 0.00 -0.20 -0.35 0.00 4 6 0.15 -0.27 0.00 -0.29 0.25 0.00 -0.20 0.35 0.00 5 6 -0.16 0.27 0.00 0.14 -0.11 0.00 0.16 -0.50 0.00 6 6 -0.32 0.00 0.00 -0.53 -0.06 0.00 0.11 0.11 0.00 7 6 -0.14 -0.08 0.00 -0.09 0.00 0.00 -0.10 -0.09 0.00 8 6 0.14 -0.08 0.00 0.09 0.00 0.00 -0.10 0.09 0.00 9 6 0.00 0.16 0.00 0.00 -0.16 0.00 0.06 0.00 0.00 10 1 0.20 -0.11 0.05 0.04 0.01 -0.04 -0.03 0.04 0.07 11 1 0.20 -0.11 -0.05 0.04 0.01 0.04 -0.03 0.04 -0.07 12 1 0.00 0.23 0.05 0.00 -0.05 0.08 0.04 0.00 0.00 13 1 0.00 0.23 -0.05 0.00 -0.05 -0.08 0.04 0.00 0.00 14 1 -0.20 -0.11 0.05 -0.04 0.01 -0.04 -0.03 -0.04 -0.07 15 1 -0.20 -0.11 -0.05 -0.04 0.01 0.04 -0.03 -0.04 0.07 34 35 36 ?C ?C ?C Frequencies -- 3050.5950 3050.7579 3052.4406 Red. masses -- 1.0494 1.0494 1.0493 Frc consts -- 5.7539 5.7545 5.7604 IR Inten -- 98.7881 99.1537 0.3564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.01 0.00 -0.04 -0.02 0.00 -0.03 -0.02 0.00 8 6 -0.02 0.01 0.00 -0.04 0.02 0.00 0.03 -0.02 0.00 9 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 10 1 0.12 -0.07 -0.23 0.22 -0.13 -0.43 -0.19 0.11 0.36 11 1 0.12 -0.07 0.23 0.22 -0.13 0.43 -0.19 0.11 -0.36 12 1 0.00 -0.31 0.51 0.00 0.00 0.00 0.00 -0.19 0.32 13 1 0.00 -0.31 -0.51 0.00 0.00 0.00 0.00 -0.19 -0.32 14 1 -0.12 -0.07 -0.23 0.22 0.13 0.43 0.19 0.11 0.36 15 1 -0.12 -0.07 0.23 0.22 0.13 -0.43 0.19 0.11 -0.36 37 38 39 ?D ?D ?D Frequencies -- 3120.5551 3120.7065 3121.0024 Red. masses -- 1.1169 1.1169 1.1162 Frc consts -- 6.4080 6.4089 6.4058 IR Inten -- 1.9178 0.0000 40.7259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 0.06 8 6 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.06 9 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.04 10 1 -0.09 0.05 0.16 -0.24 0.14 0.42 0.22 -0.13 -0.38 11 1 0.09 -0.05 0.16 0.24 -0.14 0.42 -0.22 0.13 -0.38 12 1 0.00 0.35 -0.54 0.00 0.00 0.00 0.00 0.15 -0.23 13 1 0.00 -0.35 -0.54 0.00 0.00 0.00 0.00 -0.15 -0.23 14 1 0.09 0.05 0.16 -0.24 -0.14 -0.42 -0.22 -0.13 -0.38 15 1 -0.09 -0.05 0.16 0.24 0.14 -0.42 0.22 0.13 -0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 114.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 772.34447 772.344471508.89263 X 0.57244 0.81995 0.00000 Y 0.81995 -0.57244 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11214 0.11214 0.05740 Rotational constants (GHZ): 2.33671 2.33671 1.19607 Zero-point vibrational energy 295230.5 (Joules/Mol) 70.56179 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 158.91 330.69 331.71 558.73 559.02 (Kelvin) 584.38 584.65 833.75 876.27 876.33 951.99 959.48 1408.03 1415.50 1415.51 1423.70 1438.73 1439.32 1472.45 1484.53 1484.87 1494.04 1571.32 1582.21 1582.42 1915.20 1915.35 2134.70 2139.22 2139.49 2323.20 2494.86 2495.07 4389.12 4389.35 4391.78 4489.78 4490.00 4490.42 Zero-point correction= 0.112447 (Hartree/Particle) Thermal correction to Energy= 0.119489 Thermal correction to Enthalpy= 0.120433 Thermal correction to Gibbs Free Energy= 0.082893 Sum of electronic and zero-point Energies= -346.231411 Sum of electronic and thermal Energies= -346.224370 Sum of electronic and thermal Enthalpies= -346.223425 Sum of electronic and thermal Free Energies= -346.260966 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.980 27.471 79.010 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.110 Rotational 0.889 2.981 24.728 Vibrational 73.203 21.509 14.172 Vibration 1 0.606 1.941 3.261 Vibration 2 0.652 1.795 1.880 Vibration 3 0.652 1.794 1.875 Vibration 4 0.757 1.495 1.007 Vibration 5 0.757 1.495 1.006 Vibration 6 0.771 1.457 0.940 Vibration 7 0.771 1.456 0.940 Vibration 8 0.936 1.076 0.486 Vibration 9 0.968 1.013 0.434 Vibration 10 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.744925D-38 -38.127887 -87.792705 Total V=0 0.392828D+14 13.594202 31.301808 Vib (Bot) 0.274914D-50 -50.560804 -116.420552 Vib (Bot) 1 0.185418D+01 0.268152 0.617443 Vib (Bot) 2 0.856988D+00 -0.067025 -0.154331 Vib (Bot) 3 0.854084D+00 -0.068499 -0.157726 Vib (Bot) 4 0.462859D+00 -0.334551 -0.770333 Vib (Bot) 5 0.462554D+00 -0.334837 -0.770992 Vib (Bot) 6 0.436841D+00 -0.359676 -0.828185 Vib (Bot) 7 0.436579D+00 -0.359937 -0.828786 Vib (Bot) 8 0.263096D+00 -0.579886 -1.335236 Vib (Bot) 9 0.242891D+00 -0.614589 -1.415143 Vib (Bot) 10 0.242866D+00 -0.614633 -1.415246 Vib (V=0) 0.144973D+02 1.161286 2.673961 Vib (V=0) 1 0.242041D+01 0.383890 0.883939 Vib (V=0) 2 0.149218D+01 0.173822 0.400241 Vib (V=0) 3 0.148968D+01 0.173092 0.398559 Vib (V=0) 4 0.118135D+01 0.072379 0.166658 Vib (V=0) 5 0.118114D+01 0.072303 0.166483 Vib (V=0) 6 0.116395D+01 0.065935 0.151820 Vib (V=0) 7 0.116378D+01 0.065870 0.151671 Vib (V=0) 8 0.106500D+01 0.027348 0.062970 Vib (V=0) 9 0.105587D+01 0.023612 0.054369 Vib (V=0) 10 0.105586D+01 0.023608 0.054359 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478719D+08 7.680081 17.684039 Rotational 0.566025D+05 4.752835 10.943808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576297 0.000000000 0.000118154 2 6 -0.000628254 0.000000000 -0.000109489 3 6 0.000394563 0.000000000 0.000469881 4 6 0.000209647 0.000000000 0.000576642 5 6 0.000219307 0.000000000 -0.000598828 6 6 0.000390473 0.000000000 -0.000440011 7 6 0.000595007 0.000000000 -0.000000513 8 6 -0.000297947 0.000000000 0.000515034 9 6 -0.000288423 0.000000000 -0.000499563 10 1 -0.000016283 0.000018276 0.000025431 11 1 -0.000016283 -0.000018276 0.000025431 12 1 -0.000022920 0.000014591 -0.000039699 13 1 -0.000022920 -0.000014591 -0.000039699 14 1 0.000030166 0.000018276 -0.000001386 15 1 0.000030166 -0.000018276 -0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628254 RMS 0.000271166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000352610 RMS 0.000121307 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00317 0.00446 0.00450 0.00974 0.00976 Eigenvalues --- 0.01029 0.02307 0.02541 0.02617 0.02618 Eigenvalues --- 0.04243 0.04246 0.05173 0.05174 0.05307 Eigenvalues --- 0.05754 0.06953 0.06958 0.07175 0.08160 Eigenvalues --- 0.08171 0.17408 0.17858 0.17862 0.22666 Eigenvalues --- 0.25666 0.25670 0.26027 0.33299 0.33300 Eigenvalues --- 0.33312 0.34124 0.34127 0.34386 0.34902 Eigenvalues --- 0.34908 0.51428 0.51445 0.534891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 26.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044881 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61457 0.00016 0.00000 0.00057 0.00025 2.61482 R2 2.56294 0.00031 0.00000 0.00034 0.00034 2.56328 R3 2.84547 -0.00034 0.00000 -0.00153 -0.00151 2.84397 R4 2.56294 0.00032 0.00000 0.00041 0.00034 2.56328 R5 2.84547 -0.00035 0.00000 -0.00150 -0.00151 2.84397 R6 2.61457 0.00018 0.00000 0.00059 0.00025 2.61482 R7 2.84547 -0.00035 0.00000 -0.00150 -0.00151 2.84397 R8 2.56294 0.00032 0.00000 0.00041 0.00034 2.56328 R9 2.84547 -0.00035 0.00000 -0.00150 -0.00151 2.84397 R10 2.61457 0.00016 0.00000 0.00057 0.00025 2.61482 R11 2.84547 -0.00035 0.00000 -0.00150 -0.00151 2.84397 R12 2.84547 -0.00034 0.00000 -0.00153 -0.00151 2.84397 R13 2.05932 -0.00003 0.00000 0.00001 0.00001 2.05932 R14 2.05932 -0.00003 0.00000 0.00001 0.00001 2.05932 R15 2.05932 -0.00003 0.00000 0.00001 0.00001 2.05932 R16 2.05932 -0.00003 0.00000 0.00001 0.00001 2.05932 R17 2.05932 -0.00004 0.00000 -0.00002 0.00001 2.05932 R18 2.05932 -0.00004 0.00000 -0.00002 0.00001 2.05932 A1 2.09440 0.00001 0.00000 0.00007 0.00000 2.09440 A2 2.09440 -0.00002 0.00000 -0.00013 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00005 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00005 0.00000 2.09440 A5 2.09440 -0.00002 0.00000 -0.00013 0.00000 2.09440 A6 2.09440 0.00001 0.00000 0.00007 0.00000 2.09440 A7 2.08077 -0.00003 0.00000 0.00007 0.00008 2.08085 A8 2.08077 -0.00003 0.00000 0.00007 0.00008 2.08085 A9 2.08077 -0.00003 0.00000 0.00006 0.00008 2.08085 A10 2.08077 -0.00003 0.00000 0.00006 0.00008 2.08085 A11 1.97785 0.00001 0.00000 -0.00042 -0.00042 1.97743 A12 2.08077 -0.00003 0.00000 0.00006 0.00008 2.08085 A13 2.08077 -0.00003 0.00000 0.00006 0.00008 2.08085 A14 2.08077 -0.00003 0.00000 0.00007 0.00008 2.08085 A15 2.08077 -0.00003 0.00000 0.00007 0.00008 2.08085 A16 1.97785 0.00001 0.00000 -0.00042 -0.00042 1.97743 A17 2.08077 -0.00004 0.00000 -0.00001 0.00008 2.08085 A18 2.08077 -0.00004 0.00000 -0.00001 0.00008 2.08085 A19 2.08077 -0.00004 0.00000 -0.00001 0.00008 2.08085 A20 2.08077 -0.00004 0.00000 -0.00001 0.00008 2.08085 A21 1.97785 0.00002 0.00000 -0.00023 -0.00042 1.97743 A22 3.18784 -0.00008 0.00000 -0.00030 -0.00032 3.18752 A23 3.18784 -0.00011 0.00000 -0.00053 -0.00032 3.18752 A24 3.18784 -0.00010 0.00000 -0.00034 -0.00032 3.18752 A25 3.18784 -0.00010 0.00000 -0.00034 -0.00032 3.18752 A26 3.18784 -0.00011 0.00000 -0.00053 -0.00032 3.18752 A27 3.18784 -0.00008 0.00000 -0.00030 -0.00032 3.18752 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.87593 0.00002 0.00000 0.00026 0.00022 1.87615 D4 -1.87593 -0.00002 0.00000 -0.00026 -0.00022 -1.87615 D5 -1.87593 -0.00002 0.00000 -0.00020 -0.00022 -1.87615 D6 1.87593 0.00002 0.00000 0.00020 0.00022 1.87615 D7 1.87593 0.00003 0.00000 0.00021 0.00022 1.87615 D8 -1.87593 -0.00003 0.00000 -0.00021 -0.00022 -1.87615 D9 -1.87593 -0.00003 0.00000 -0.00021 -0.00022 -1.87615 D10 1.87593 0.00003 0.00000 0.00021 0.00022 1.87615 D11 1.87593 0.00002 0.00000 0.00020 0.00022 1.87615 D12 -1.87593 -0.00002 0.00000 -0.00020 -0.00022 -1.87615 D13 -1.87593 -0.00002 0.00000 -0.00026 -0.00022 -1.87615 D14 1.87593 0.00002 0.00000 0.00026 0.00022 1.87615 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 2.50604 0.00000 0.00000 -0.00035 -0.00027 2.50577 D19 -2.50604 0.00000 0.00000 0.00035 0.00027 -2.50577 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 D22 -2.50604 -0.00001 0.00000 0.00017 0.00027 -2.50577 D23 2.50604 0.00001 0.00000 -0.00017 -0.00027 2.50577 D24 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D28 2.50604 0.00001 0.00000 -0.00017 -0.00027 2.50577 D29 -2.50604 -0.00001 0.00000 0.00017 0.00027 -2.50577 D30 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-1.971106D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3836 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.3562 -DE/DX = 0.0003 ! ! R3 R(1,7) 1.5058 -DE/DX = -0.0003 ! ! R4 R(2,3) 1.3562 -DE/DX = 0.0003 ! ! R5 R(2,7) 1.5058 -DE/DX = -0.0004 ! ! R6 R(3,4) 1.3836 -DE/DX = 0.0002 ! ! R7 R(3,9) 1.5058 -DE/DX = -0.0004 ! ! R8 R(4,5) 1.3562 -DE/DX = 0.0003 ! ! R9 R(4,9) 1.5058 -DE/DX = -0.0004 ! ! R10 R(5,6) 1.3836 -DE/DX = 0.0002 ! ! R11 R(5,8) 1.5058 -DE/DX = -0.0004 ! ! R12 R(6,8) 1.5058 -DE/DX = -0.0003 ! ! R13 R(7,14) 1.0897 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0897 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0897 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A3 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A4 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A5 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A6 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A7 A(1,7,14) 119.2193 -DE/DX = 0.0 ! ! A8 A(1,7,15) 119.2193 -DE/DX = 0.0 ! ! A9 A(2,7,14) 119.2193 -DE/DX = 0.0 ! ! A10 A(2,7,15) 119.2193 -DE/DX = 0.0 ! ! A11 A(14,7,15) 113.3223 -DE/DX = 0.0 ! ! A12 A(5,8,10) 119.2193 -DE/DX = 0.0 ! ! A13 A(5,8,11) 119.2193 -DE/DX = 0.0 ! ! A14 A(6,8,10) 119.2193 -DE/DX = 0.0 ! ! A15 A(6,8,11) 119.2193 -DE/DX = 0.0 ! ! A16 A(10,8,11) 113.3223 -DE/DX = 0.0 ! ! A17 A(3,9,12) 119.2193 -DE/DX = 0.0 ! ! A18 A(3,9,13) 119.2193 -DE/DX = 0.0 ! ! A19 A(4,9,12) 119.2193 -DE/DX = 0.0 ! ! A20 A(4,9,13) 119.2193 -DE/DX = 0.0 ! ! A21 A(12,9,13) 113.3223 -DE/DX = 0.0 ! ! A22 L(6,1,7,5,-1) 182.6499 -DE/DX = -0.0001 ! ! A23 L(3,2,7,4,-1) 182.6499 -DE/DX = -0.0001 ! ! A24 L(2,3,9,1,-1) 182.6499 -DE/DX = -0.0001 ! ! A25 L(5,4,9,6,-1) 182.6499 -DE/DX = -0.0001 ! ! A26 L(4,5,8,3,-1) 182.6499 -DE/DX = -0.0001 ! ! A27 L(1,6,8,2,-1) 182.6499 -DE/DX = -0.0001 ! ! A28 L(6,1,7,5,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(3,2,7,4,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(2,3,9,1,-2) 180.0 -DE/DX = 0.0 ! ! A31 L(5,4,9,6,-2) 180.0 -DE/DX = 0.0 ! ! A32 L(4,5,8,3,-2) 180.0 -DE/DX = 0.0 ! ! A33 L(1,6,8,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,8,10) 107.4826 -DE/DX = 0.0 ! ! D4 D(2,1,8,11) -107.4826 -DE/DX = 0.0 ! ! D5 D(1,2,9,12) -107.4826 -DE/DX = 0.0 ! ! D6 D(1,2,9,13) 107.4826 -DE/DX = 0.0 ! ! D7 D(4,3,7,14) 107.4826 -DE/DX = 0.0 ! ! D8 D(4,3,7,15) -107.4826 -DE/DX = 0.0 ! ! D9 D(3,4,8,10) -107.4826 -DE/DX = 0.0 ! ! D10 D(3,4,8,11) 107.4826 -DE/DX = 0.0 ! ! D11 D(6,5,9,12) 107.4826 -DE/DX = 0.0 ! ! D12 D(6,5,9,13) -107.4826 -DE/DX = 0.0 ! ! D13 D(5,6,7,14) -107.4826 -DE/DX = 0.0 ! ! D14 D(5,6,7,15) 107.4826 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D17 D(14,7,8,10) 0.0 -DE/DX = 0.0 ! ! D18 D(14,7,8,11) 143.5854 -DE/DX = 0.0 ! ! D19 D(15,7,8,10) -143.5854 -DE/DX = 0.0 ! ! D20 D(15,7,8,11) 0.0 -DE/DX = 0.0 ! ! D21 D(14,7,9,12) 0.0 -DE/DX = 0.0 ! ! D22 D(14,7,9,13) -143.5854 -DE/DX = 0.0 ! ! D23 D(15,7,9,12) 143.5854 -DE/DX = 0.0 ! ! D24 D(15,7,9,13) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D27 D(10,8,9,12) 0.0 -DE/DX = 0.0 ! ! D28 D(10,8,9,13) 143.5854 -DE/DX = 0.0 ! ! D29 D(11,8,9,12) -143.5854 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 7 15:08:26 2005.