Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127618/Gau-117217.inp" -scrdir="/scratch/webmo-1704971/127618/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 117218. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 5-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- C8H8 styrene Cs --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 H 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.309 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,15) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,14) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,13) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.309 estimate D2E/DX2 ! ! R14 R(8,12) 1.09 estimate D2E/DX2 ! ! R15 R(9,10) 1.09 estimate D2E/DX2 ! ! R16 R(9,11) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,16) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,14) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,12) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,12) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,11) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,11) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 180.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(16,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 180.0 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(15,2,3,14) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(14,3,4,13) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(13,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,8,12) 180.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,8,12) 0.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(5,8,9,11) 0.0 estimate D2E/DX2 ! ! D31 D(12,8,9,10) 0.0 estimate D2E/DX2 ! ! D32 D(12,8,9,11) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 82 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 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 6 0 4.934613 0.000000 -0.115500 10 1 0 5.878580 0.000000 -0.660500 11 1 0 4.934613 0.000000 0.974500 12 1 0 3.800985 0.000000 -1.860000 13 1 0 3.411274 0.000000 1.969500 14 1 0 1.233653 0.000000 3.226750 15 1 0 -0.943968 0.000000 1.969500 16 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 C 4.935964 5.169333 4.332405 2.908471 2.470008 10 H 5.915570 6.237382 5.422173 3.998001 3.474630 11 H 5.029916 4.955089 3.879166 2.508007 2.652782 12 H 4.231677 5.023488 4.750285 3.544946 2.288733 13 H 3.939000 3.454536 2.184034 1.090000 2.184034 14 H 3.454536 2.184034 1.090000 2.184034 3.454536 15 H 2.184034 1.090000 2.184034 3.454536 3.939000 16 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 C 3.748761 4.067214 1.309000 0.000000 10 H 4.645216 4.783194 2.080479 1.090000 0.000000 11 H 4.067214 4.626818 2.080479 1.090000 1.887935 12 H 2.812210 2.567982 1.090000 2.080479 2.399000 13 H 3.454536 4.355242 2.767081 2.582206 3.606175 14 H 3.939000 5.029000 4.750285 4.986756 6.056902 15 H 3.454536 4.355242 5.479000 6.237382 7.311912 16 H 2.184034 2.514500 4.750285 5.894250 6.823526 11 12 13 14 15 11 H 0.000000 12 H 3.052786 0.000000 13 H 1.819502 3.849279 0.000000 14 H 4.332405 5.697914 2.514500 0.000000 15 H 5.962192 6.097512 4.355242 2.514500 0.000000 16 H 6.071786 4.923800 5.029000 4.355242 2.514500 16 16 H 0.000000 Stoichiometry C8H8 Framework group CS[SG(C8H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395600 -1.574375 -0.000000 2 6 0 0.161947 -2.286625 -0.000000 3 6 0 -1.071706 -1.574375 -0.000000 4 6 0 -1.071706 -0.149875 -0.000000 5 6 0 0.161947 0.562375 0.000000 6 6 0 1.395600 -0.149875 0.000000 7 1 0 2.339568 0.395125 0.000000 8 6 0 0.161947 2.102375 0.000000 9 6 0 -0.971681 2.756875 0.000000 10 1 0 -0.971681 3.846875 0.000000 11 1 0 -1.915648 2.211875 0.000000 12 1 0 1.105914 2.647375 0.000000 13 1 0 -2.015674 0.395125 0.000000 14 1 0 -2.015674 -2.119375 -0.000000 15 1 0 0.161947 -3.376625 -0.000000 16 1 0 2.339568 -2.119375 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9247866 1.5425237 1.1746150 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 72 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.2457904643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.27D-06 NBF= 192 72 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 192 72 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.726862779 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19902 -10.18832 -10.18752 -10.18639 -10.18606 Alpha occ. eigenvalues -- -10.18590 -10.18442 -10.16750 -0.85306 -0.79383 Alpha occ. eigenvalues -- -0.74651 -0.72871 -0.62153 -0.60695 -0.55954 Alpha occ. eigenvalues -- -0.52124 -0.47974 -0.45938 -0.44546 -0.42530 Alpha occ. eigenvalues -- -0.41821 -0.37789 -0.37313 -0.35159 -0.34454 Alpha occ. eigenvalues -- -0.30704 -0.25778 -0.23574 Alpha virt. eigenvalues -- -0.04687 -0.02481 0.00340 0.01481 0.01729 Alpha virt. eigenvalues -- 0.02702 0.03499 0.03685 0.05356 0.05920 Alpha virt. eigenvalues -- 0.06521 0.06638 0.08103 0.08873 0.09806 Alpha virt. eigenvalues -- 0.10050 0.10705 0.11459 0.12289 0.13630 Alpha virt. eigenvalues -- 0.14026 0.14187 0.14985 0.15857 0.16740 Alpha virt. eigenvalues -- 0.16770 0.16952 0.17562 0.19099 0.19160 Alpha virt. eigenvalues -- 0.19307 0.19917 0.20799 0.21097 0.22014 Alpha virt. eigenvalues -- 0.22218 0.22857 0.23130 0.23955 0.25399 Alpha virt. eigenvalues -- 0.25933 0.26841 0.28229 0.28886 0.30233 Alpha virt. eigenvalues -- 0.30989 0.31499 0.32328 0.35454 0.39658 Alpha virt. eigenvalues -- 0.42469 0.45787 0.45822 0.47951 0.49739 Alpha virt. eigenvalues -- 0.50663 0.51200 0.51599 0.51680 0.52149 Alpha virt. eigenvalues -- 0.52742 0.53490 0.54786 0.55563 0.56813 Alpha virt. eigenvalues -- 0.57490 0.59933 0.61206 0.62437 0.63140 Alpha virt. eigenvalues -- 0.63426 0.63602 0.65071 0.65807 0.66679 Alpha virt. eigenvalues -- 0.68669 0.69977 0.70151 0.71349 0.71967 Alpha virt. eigenvalues -- 0.74413 0.75244 0.77111 0.77363 0.77480 Alpha virt. eigenvalues -- 0.78347 0.78780 0.79553 0.81158 0.82142 Alpha virt. eigenvalues -- 0.82470 0.84460 0.84635 0.85746 0.85864 Alpha virt. eigenvalues -- 0.89418 0.91733 0.95351 1.01796 1.03361 Alpha virt. eigenvalues -- 1.04732 1.07020 1.10340 1.14060 1.14396 Alpha virt. eigenvalues -- 1.15894 1.20024 1.20340 1.22510 1.22888 Alpha virt. eigenvalues -- 1.26461 1.28586 1.28690 1.30055 1.30434 Alpha virt. eigenvalues -- 1.33808 1.33871 1.34997 1.38919 1.42543 Alpha virt. eigenvalues -- 1.42814 1.47849 1.49330 1.51414 1.54165 Alpha virt. eigenvalues -- 1.55612 1.57030 1.59272 1.64855 1.66215 Alpha virt. eigenvalues -- 1.69724 1.72178 1.75941 1.75998 1.76113 Alpha virt. eigenvalues -- 1.87740 1.89588 1.97321 1.97511 2.06039 Alpha virt. eigenvalues -- 2.06621 2.11743 2.18225 2.20740 2.25652 Alpha virt. eigenvalues -- 2.29446 2.30710 2.33370 2.41719 2.50069 Alpha virt. eigenvalues -- 2.56426 2.62046 2.62301 2.63898 2.65515 Alpha virt. eigenvalues -- 2.70621 2.71117 2.73229 2.75500 2.75668 Alpha virt. eigenvalues -- 2.77308 2.79966 2.81968 2.82394 2.82750 Alpha virt. eigenvalues -- 2.83989 2.88170 2.90847 2.93579 2.99109 Alpha virt. eigenvalues -- 3.02218 3.04710 3.07452 3.07550 3.13147 Alpha virt. eigenvalues -- 3.13272 3.17802 3.18706 3.23114 3.25877 Alpha virt. eigenvalues -- 3.26771 3.29405 3.31197 3.32079 3.33351 Alpha virt. eigenvalues -- 3.34437 3.34772 3.37442 3.41803 3.44236 Alpha virt. eigenvalues -- 3.46453 3.48117 3.49897 3.52053 3.54689 Alpha virt. eigenvalues -- 3.55286 3.56439 3.57785 3.58931 3.61661 Alpha virt. eigenvalues -- 3.63323 3.66011 3.67400 3.68068 3.70568 Alpha virt. eigenvalues -- 3.72303 3.73654 3.74000 3.75679 3.75877 Alpha virt. eigenvalues -- 3.84037 3.85989 3.89590 3.90632 3.92787 Alpha virt. eigenvalues -- 3.95197 3.98718 4.05289 4.14059 4.16975 Alpha virt. eigenvalues -- 4.23422 4.47666 4.49260 4.57020 4.74901 Alpha virt. eigenvalues -- 4.75431 5.04421 5.17253 23.66710 23.77687 Alpha virt. eigenvalues -- 23.91694 23.95029 23.99928 24.05595 24.07536 Alpha virt. eigenvalues -- 24.23861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213365 0.370268 0.151294 -0.163850 0.191499 0.181096 2 C 0.370268 4.993008 0.335484 0.147755 -0.286540 0.147428 3 C 0.151294 0.335484 5.412654 0.147007 0.112036 -0.262300 4 C -0.163850 0.147755 0.147007 5.643572 0.374384 -0.156288 5 C 0.191499 -0.286540 0.112036 0.374384 5.310047 -0.130286 6 C 0.181096 0.147428 -0.262300 -0.156288 -0.130286 5.850695 7 H -0.043689 0.022926 -0.006448 0.002778 -0.079211 0.431386 8 C -0.096949 0.042699 -0.022732 -0.001007 -0.467048 0.392894 9 C -0.018626 -0.000722 0.036952 0.125007 0.077542 -0.188832 10 H 0.000590 0.000100 0.000457 0.004826 0.008163 -0.000587 11 H 0.003551 -0.003002 0.025012 0.007084 -0.062327 -0.009976 12 H 0.006029 -0.000686 -0.000958 -0.007268 -0.072754 0.010242 13 H -0.004992 0.016327 -0.081356 0.412445 -0.033696 0.021034 14 H 0.023069 -0.060683 0.412961 -0.057623 0.025767 -0.008031 15 H -0.068749 0.424833 -0.070498 0.025131 -0.003040 0.025797 16 H 0.407582 -0.057026 0.020738 -0.008390 0.018177 -0.048577 7 8 9 10 11 12 1 C -0.043689 -0.096949 -0.018626 0.000590 0.003551 0.006029 2 C 0.022926 0.042699 -0.000722 0.000100 -0.003002 -0.000686 3 C -0.006448 -0.022732 0.036952 0.000457 0.025012 -0.000958 4 C 0.002778 -0.001007 0.125007 0.004826 0.007084 -0.007268 5 C -0.079211 -0.467048 0.077542 0.008163 -0.062327 -0.072754 6 C 0.431386 0.392894 -0.188832 -0.000587 -0.009976 0.010242 7 H 0.579812 -0.002926 0.002423 -0.000057 0.000079 0.005199 8 C -0.002926 5.679155 0.360913 -0.011017 0.008780 0.428371 9 C 0.002423 0.360913 5.118923 0.374959 0.376965 -0.041193 10 H -0.000057 -0.011017 0.374959 0.577696 -0.039258 -0.011234 11 H 0.000079 0.008780 0.376965 -0.039258 0.597332 0.008364 12 H 0.005199 0.428371 -0.041193 -0.011234 0.008364 0.587594 13 H -0.000395 -0.010957 -0.003745 -0.000009 0.005014 -0.000064 14 H 0.000085 -0.001883 0.000602 -0.000002 0.000045 0.000018 15 H -0.000366 0.000900 -0.000118 -0.000000 -0.000000 -0.000001 16 H -0.005013 0.001062 0.000088 -0.000000 0.000002 -0.000013 13 14 15 16 1 C -0.004992 0.023069 -0.068749 0.407582 2 C 0.016327 -0.060683 0.424833 -0.057026 3 C -0.081356 0.412961 -0.070498 0.020738 4 C 0.412445 -0.057623 0.025131 -0.008390 5 C -0.033696 0.025767 -0.003040 0.018177 6 C 0.021034 -0.008031 0.025797 -0.048577 7 H -0.000395 0.000085 -0.000366 -0.005013 8 C -0.010957 -0.001883 0.000900 0.001062 9 C -0.003745 0.000602 -0.000118 0.000088 10 H -0.000009 -0.000002 -0.000000 -0.000000 11 H 0.005014 0.000045 -0.000000 0.000002 12 H -0.000064 0.000018 -0.000001 -0.000013 13 H 0.608606 -0.004912 -0.000383 0.000093 14 H -0.004912 0.584496 -0.004692 -0.000368 15 H -0.000383 -0.004692 0.585453 -0.004759 16 H 0.000093 -0.000368 -0.004759 0.585202 Mulliken charges: 1 1 C -0.151487 2 C -0.092168 3 C -0.210302 4 C -0.495562 5 C 1.017285 6 C -0.255695 7 H 0.093418 8 C -0.300255 9 C -0.221138 10 H 0.095373 11 H 0.082338 12 H 0.088356 13 H 0.076988 14 H 0.091152 15 H 0.090493 16 H 0.091204 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060283 2 C -0.001675 3 C -0.119151 4 C -0.418574 5 C 1.017285 6 C -0.162277 8 C -0.211899 9 C -0.043426 Electronic spatial extent (au): = 1000.4477 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0478 Y= -0.0219 Z= 0.0000 Tot= 0.0525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6631 YY= -43.2249 ZZ= -53.9997 XY= 0.4294 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9661 YY= 3.4044 ZZ= -7.3705 XY= 0.4294 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6380 YYY= -2.3175 ZZZ= 0.0000 XYY= 1.6636 XXY= -0.7305 XXZ= 0.0000 XZZ= 0.0571 YZZ= 0.0327 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.2832 YYYY= -888.0769 ZZZZ= -67.3583 XXXY= 62.5000 XXXZ= 0.0000 YYYX= 64.3469 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -209.6366 XXZZ= -84.1871 YYZZ= -197.0566 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 24.7809 N-N= 3.162457904643D+02 E-N=-1.350025443781D+03 KE= 3.078254241518D+02 Symmetry A' KE= 2.993752473601D+02 Symmetry A" KE= 8.450176791804D+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 0.020526922 -0.000000000 0.012694566 2 6 0.018126836 -0.000000000 -0.013082981 3 6 0.003948727 -0.000000000 -0.025467878 4 6 -0.029571458 0.000000000 -0.005742025 5 6 0.007195314 -0.000000000 -0.013293263 6 6 -0.004093969 0.000000000 0.026281101 7 1 0.000533659 0.000000000 0.004589828 8 6 -0.045201299 0.000000000 0.012662399 9 6 0.027145844 -0.000000000 0.004334897 10 1 -0.001566108 0.000000000 0.006697266 11 1 0.008843996 -0.000000000 -0.007651887 12 1 -0.005871425 0.000000000 0.003733891 13 1 -0.008487539 0.000000000 -0.000901440 14 1 0.000136072 -0.000000000 -0.004813486 15 1 0.004191490 -0.000000000 -0.002472390 16 1 0.004142938 -0.000000000 0.002431403 ------------------------------------------------------------------- Cartesian Forces: Max 0.045201299 RMS 0.012029183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032842616 RMS 0.011148287 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01295 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03293 0.03293 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.23483 Eigenvalues --- 0.25000 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38396 0.38584 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.64754 RFO step: Lambda=-2.47968355D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11756341 RMS(Int)= 0.00650030 Iteration 2 RMS(Cart)= 0.00898983 RMS(Int)= 0.00001384 Iteration 3 RMS(Cart)= 0.00003546 RMS(Int)= 0.00000654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000654 ClnCor: largest displacement from symmetrization is 7.05D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.03160 0.00000 -0.07179 -0.07178 2.62014 R2 2.69191 -0.02865 0.00000 -0.06479 -0.06478 2.62713 R3 2.05980 -0.00480 0.00000 -0.01288 -0.01288 2.04692 R4 2.69191 -0.02830 0.00000 -0.06426 -0.06427 2.62765 R5 2.05980 -0.00487 0.00000 -0.01305 -0.01305 2.04675 R6 2.69191 -0.03093 0.00000 -0.06980 -0.06982 2.62210 R7 2.05980 -0.00481 0.00000 -0.01291 -0.01291 2.04689 R8 2.69191 -0.02088 0.00000 -0.04676 -0.04677 2.64515 R9 2.05980 -0.00780 0.00000 -0.02092 -0.02092 2.03888 R10 2.69191 -0.02453 0.00000 -0.05508 -0.05507 2.63684 R11 2.91018 -0.02431 0.00000 -0.07841 -0.07841 2.83177 R12 2.05980 -0.00459 0.00000 -0.01231 -0.01231 2.04749 R13 2.47365 0.03150 0.00000 0.04685 0.04685 2.52051 R14 2.05980 -0.00373 0.00000 -0.01001 -0.01001 2.04979 R15 2.05980 -0.00470 0.00000 -0.01262 -0.01262 2.04719 R16 2.05980 -0.00765 0.00000 -0.02052 -0.02052 2.03928 A1 2.09440 0.00034 0.00000 -0.00014 -0.00012 2.09427 A2 2.09440 -0.00021 0.00000 -0.00012 -0.00013 2.09427 A3 2.09440 -0.00014 0.00000 0.00026 0.00025 2.09465 A4 2.09440 -0.00163 0.00000 -0.00870 -0.00870 2.08570 A5 2.09440 0.00077 0.00000 0.00410 0.00410 2.09849 A6 2.09440 0.00086 0.00000 0.00460 0.00460 2.09900 A7 2.09440 0.00235 0.00000 0.00849 0.00846 2.10286 A8 2.09440 -0.00104 0.00000 -0.00349 -0.00347 2.09092 A9 2.09440 -0.00132 0.00000 -0.00500 -0.00499 2.08940 A10 2.09440 0.00261 0.00000 0.01094 0.01093 2.10532 A11 2.09440 -0.00487 0.00000 -0.02477 -0.02476 2.06963 A12 2.09440 0.00226 0.00000 0.01383 0.01384 2.10823 A13 2.09440 -0.00882 0.00000 -0.03141 -0.03141 2.06298 A14 2.09440 0.01925 0.00000 0.06973 0.06973 2.16413 A15 2.09440 -0.01044 0.00000 -0.03832 -0.03832 2.05607 A16 2.09440 0.00514 0.00000 0.02082 0.02084 2.11524 A17 2.09440 -0.00202 0.00000 -0.00744 -0.00745 2.08695 A18 2.09440 -0.00312 0.00000 -0.01339 -0.01340 2.08100 A19 2.09440 0.03284 0.00000 0.13416 0.13416 2.22856 A20 2.09440 -0.02247 0.00000 -0.09980 -0.09980 1.99459 A21 2.09440 -0.01037 0.00000 -0.03436 -0.03436 2.06004 A22 2.09440 0.00082 0.00000 0.00442 0.00442 2.09882 A23 2.09440 0.00870 0.00000 0.04708 0.04708 2.14147 A24 2.09440 -0.00952 0.00000 -0.05150 -0.05150 2.04290 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.032843 0.000450 NO RMS Force 0.011148 0.000300 NO Maximum Displacement 0.527067 0.001800 NO RMS Displacement 0.119969 0.001200 NO Predicted change in Energy=-1.335127D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049874 0.000000 0.000740 2 6 0 -0.010856 0.000000 1.385926 3 6 0 1.168195 0.000000 2.123019 4 6 0 2.398936 0.000000 1.482252 5 6 0 2.475191 -0.000000 0.084579 6 6 0 1.283208 0.000000 -0.640817 7 1 0 1.322735 0.000000 -1.723583 8 6 0 3.761375 -0.000000 -0.684349 9 6 0 5.002868 -0.000000 -0.196800 10 1 0 5.852963 -0.000000 -0.868312 11 1 0 5.213524 -0.000000 0.861581 12 1 0 3.636875 -0.000000 -1.761882 13 1 0 3.294296 -0.000000 2.084266 14 1 0 1.126407 0.000000 3.205382 15 1 0 -0.969608 0.000000 1.889801 16 1 0 -0.863643 0.000000 -0.581302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386516 0.000000 3 C 2.398897 1.390492 0.000000 4 C 2.777223 2.411716 1.387555 0.000000 5 C 2.426766 2.806053 2.421462 1.399751 0.000000 6 C 1.390219 2.404639 2.766229 2.398389 1.395357 7 H 2.143237 3.383417 3.849705 3.381654 2.144202 8 C 3.774200 4.302995 3.821767 2.559375 1.498506 9 C 4.956931 5.257608 4.481772 3.098334 2.543290 10 H 5.867801 6.282194 5.558338 4.177972 3.509607 11 H 5.234915 5.250627 4.237442 2.882211 2.846437 12 H 3.996675 4.818157 4.602917 3.472304 2.181497 13 H 3.855820 3.378122 2.126454 1.078930 2.160944 14 H 3.380629 2.145644 1.083170 2.142081 3.399799 15 H 2.146600 1.083095 2.150486 3.393108 3.889147 16 H 1.083184 2.144115 3.382561 3.860398 3.404587 6 7 8 9 10 6 C 0.000000 7 H 1.083487 0.000000 8 C 2.478549 2.650844 0.000000 9 C 3.746067 3.984274 1.333794 0.000000 10 H 4.575414 4.610255 2.099662 1.083324 0.000000 11 H 4.207682 4.671329 2.120999 1.079142 1.844292 12 H 2.607016 2.314457 1.084702 2.077358 2.389458 13 H 3.386820 4.287979 2.807737 2.849996 3.906980 14 H 3.849395 4.932874 4.698199 5.157693 6.239818 15 H 3.388098 4.279180 5.385949 6.326481 7.358985 16 H 2.147677 2.466791 4.626167 5.879098 6.722736 11 12 13 14 15 11 H 0.000000 12 H 3.060781 0.000000 13 H 2.275609 3.861374 0.000000 14 H 4.711469 5.565624 2.440624 0.000000 15 H 6.268042 5.878305 4.268336 2.474678 0.000000 16 H 6.246109 4.652788 4.938999 4.277765 2.473373 16 16 H 0.000000 Stoichiometry C8H8 Framework group CS[SG(C8H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632661 -1.251652 0.000000 2 6 0 0.615530 -2.193920 0.000000 3 6 0 -0.709238 -1.771477 0.000000 4 6 0 -1.016613 -0.418396 -0.000000 5 6 0 -0.000000 0.543790 -0.000000 6 6 0 1.324211 0.103918 0.000000 7 1 0 2.124416 0.834408 0.000000 8 6 0 -0.245495 2.022050 -0.000000 9 6 0 -1.420335 2.653522 -0.000000 10 1 0 -1.458057 3.736189 -0.000000 11 1 0 -2.363765 2.129607 -0.000000 12 1 0 0.656814 2.624060 -0.000000 13 1 0 -2.054868 -0.124939 -0.000000 14 1 0 -1.507674 -2.503431 -0.000000 15 1 0 0.851380 -3.251025 0.000000 16 1 0 2.667429 -1.571875 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2353965 1.5273659 1.1824112 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 72 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.9254005310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.62D-06 NBF= 192 72 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 192 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127618/Gau-117218.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.995718 -0.000000 -0.000000 -0.092447 Ang= -10.61 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.738678344 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0045 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 -0.000317580 0.000000000 -0.002109946 2 6 -0.002197259 0.000000000 0.000974498 3 6 0.001710513 -0.000000000 0.000934182 4 6 -0.001942307 0.000000000 0.000339980 5 6 0.015047442 -0.000000000 -0.009123900 6 6 -0.003464694 0.000000000 -0.000694124 7 1 0.000106608 -0.000000000 -0.000663410 8 6 -0.009643914 0.000000000 0.010705909 9 6 -0.003117959 0.000000000 -0.003547323 10 1 0.000132887 -0.000000000 0.001005888 11 1 0.000985942 -0.000000000 0.002888592 12 1 -0.000815102 0.000000000 -0.001170159 13 1 0.003441793 -0.000000000 0.000300360 14 1 0.000346218 -0.000000000 0.000453860 15 1 -0.000203529 0.000000000 0.000273714 16 1 -0.000069059 0.000000000 -0.000568121 ------------------------------------------------------------------- Cartesian Forces: Max 0.015047442 RMS 0.003522657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015763221 RMS 0.002215298 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.18D-02 DEPred=-1.34D-02 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D-01 8.3167D-01 Trust test= 8.85D-01 RLast= 2.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01278 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01814 0.03293 0.03293 0.15839 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16165 0.21999 0.22000 0.22192 0.23417 Eigenvalues --- 0.25421 0.27269 0.34776 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35217 Eigenvalues --- 0.38193 0.38580 0.41614 0.41790 0.41790 Eigenvalues --- 0.46386 0.65371 RFO step: Lambda=-1.16354304D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.02142. Iteration 1 RMS(Cart)= 0.02071063 RMS(Int)= 0.00006395 Iteration 2 RMS(Cart)= 0.00011069 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 7.20D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62014 0.00306 0.00154 0.00244 0.00398 2.62412 R2 2.62713 0.00042 0.00139 -0.00328 -0.00190 2.62524 R3 2.04692 0.00036 0.00028 0.00014 0.00042 2.04734 R4 2.62765 0.00310 0.00138 0.00291 0.00428 2.63193 R5 2.04675 0.00031 0.00028 -0.00002 0.00026 2.04701 R6 2.62210 0.00021 0.00150 -0.00439 -0.00289 2.61921 R7 2.04689 0.00044 0.00028 0.00036 0.00063 2.04753 R8 2.64515 0.00016 0.00100 -0.00299 -0.00199 2.64316 R9 2.03888 0.00302 0.00045 0.00705 0.00750 2.04638 R10 2.63684 0.00360 0.00118 0.00463 0.00581 2.64266 R11 2.83177 -0.01576 0.00168 -0.05918 -0.05750 2.77427 R12 2.04749 0.00067 0.00026 0.00103 0.00130 2.04879 R13 2.52051 -0.00174 -0.00100 0.00057 -0.00044 2.52007 R14 2.04979 0.00126 0.00021 0.00284 0.00306 2.05284 R15 2.04719 -0.00052 0.00027 -0.00231 -0.00204 2.04515 R16 2.03928 0.00302 0.00044 0.00708 0.00752 2.04680 A1 2.09427 -0.00032 0.00000 -0.00076 -0.00076 2.09351 A2 2.09427 0.00061 0.00000 0.00311 0.00311 2.09738 A3 2.09465 -0.00029 -0.00001 -0.00234 -0.00235 2.09230 A4 2.08570 -0.00007 0.00019 -0.00046 -0.00027 2.08542 A5 2.09849 0.00019 -0.00009 0.00114 0.00105 2.09954 A6 2.09900 -0.00012 -0.00010 -0.00068 -0.00078 2.09822 A7 2.10286 -0.00008 -0.00018 0.00006 -0.00012 2.10274 A8 2.09092 0.00041 0.00007 0.00228 0.00236 2.09328 A9 2.08940 -0.00033 0.00011 -0.00235 -0.00224 2.08716 A10 2.10532 0.00027 -0.00023 0.00137 0.00114 2.10646 A11 2.06963 0.00157 0.00053 0.00836 0.00889 2.07852 A12 2.10823 -0.00184 -0.00030 -0.00973 -0.01003 2.09821 A13 2.06298 0.00055 0.00067 -0.00031 0.00036 2.06334 A14 2.16413 -0.00434 -0.00149 -0.01200 -0.01350 2.15063 A15 2.05607 0.00379 0.00082 0.01232 0.01314 2.06921 A16 2.11524 -0.00035 -0.00045 0.00010 -0.00035 2.11489 A17 2.08695 0.00026 0.00016 0.00066 0.00082 2.08777 A18 2.08100 0.00009 0.00029 -0.00076 -0.00047 2.08053 A19 2.22856 -0.00194 -0.00287 0.00049 -0.00238 2.22618 A20 1.99459 0.00028 0.00214 -0.00666 -0.00453 1.99006 A21 2.06004 0.00166 0.00074 0.00617 0.00691 2.06694 A22 2.09882 0.00091 -0.00009 0.00584 0.00575 2.10457 A23 2.14147 -0.00005 -0.00101 0.00291 0.00190 2.14337 A24 2.04290 -0.00087 0.00110 -0.00875 -0.00765 2.03525 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015763 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.066441 0.001800 NO RMS Displacement 0.020740 0.001200 NO Predicted change in Energy=-5.913477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051085 0.000000 -0.003033 2 6 0 -0.000306 0.000000 1.384639 3 6 0 1.185856 0.000000 2.114568 4 6 0 2.410611 -0.000000 1.465690 5 6 0 2.478363 -0.000000 0.068632 6 6 0 1.279636 0.000000 -0.651556 7 1 0 1.313533 0.000000 -1.735199 8 6 0 3.744012 -0.000000 -0.675272 9 6 0 4.980435 -0.000000 -0.175625 10 1 0 5.840034 -0.000000 -0.833153 11 1 0 5.183431 -0.000000 0.888303 12 1 0 3.622484 -0.000000 -1.754771 13 1 0 3.318859 -0.000000 2.055398 14 1 0 1.154264 0.000000 3.197613 15 1 0 -0.955194 0.000000 1.896085 16 1 0 -0.864760 0.000000 -0.581821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388623 0.000000 3 C 2.402486 1.392759 0.000000 4 C 2.779300 2.412279 1.386025 0.000000 5 C 2.428336 2.806363 2.420006 1.398700 0.000000 6 C 1.389216 2.405066 2.767714 2.400383 1.398434 7 H 2.143402 3.385197 3.851884 3.383677 2.147239 8 C 3.753613 4.273540 3.785151 2.522236 1.468080 9 C 4.932370 5.219406 4.432134 3.049247 2.513966 10 H 5.848164 6.247253 5.509122 4.128634 3.480524 11 H 5.209171 5.207445 4.181427 2.832298 2.826527 12 H 3.977873 4.793798 4.572629 3.440931 2.152629 13 H 3.862057 3.386262 2.133823 1.082899 2.157237 14 H 3.385430 2.149397 1.083506 2.139618 3.397611 15 H 2.149243 1.083230 2.152169 3.393211 3.889588 16 H 1.083406 2.148079 3.387557 3.862687 3.405813 6 7 8 9 10 6 C 0.000000 7 H 1.084173 0.000000 8 C 2.464490 2.651542 0.000000 9 C 3.731276 3.984776 1.333563 0.000000 10 H 4.564012 4.615506 2.101960 1.082245 0.000000 11 H 4.196521 4.675348 2.125252 1.083121 1.842428 12 H 2.589598 2.309034 1.086318 2.082723 2.401439 13 H 3.389105 4.288351 2.763569 2.781780 3.834065 14 H 3.851211 4.935383 4.658973 5.100816 6.180899 15 H 3.388944 4.281745 5.356716 6.286785 7.322831 16 H 2.145530 2.464800 4.609719 5.859292 6.709503 11 12 13 14 15 11 H 0.000000 12 H 3.069593 0.000000 13 H 2.199714 3.822248 0.000000 14 H 4.644040 5.533373 2.447474 0.000000 15 H 6.220799 5.855244 4.277020 2.478666 0.000000 16 H 6.224298 4.638013 4.945461 4.284924 2.479556 16 16 H 0.000000 Stoichiometry C8H8 Framework group CS[SG(C8H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651638 -1.225148 0.000000 2 6 0 0.640793 -2.177232 -0.000000 3 6 0 -0.689474 -1.764716 -0.000000 4 6 0 -1.007143 -0.415585 -0.000000 5 6 0 -0.000000 0.554994 0.000000 6 6 0 1.331203 0.126607 0.000000 7 1 0 2.124684 0.865403 0.000000 8 6 0 -0.273049 1.997459 0.000000 9 6 0 -1.463036 2.599389 0.000000 10 1 0 -1.533839 3.679316 0.000000 11 1 0 -2.397603 2.051909 -0.000000 12 1 0 0.619617 2.616520 0.000000 13 1 0 -2.048918 -0.119993 -0.000000 14 1 0 -1.484021 -2.501383 -0.000000 15 1 0 0.884291 -3.232739 -0.000000 16 1 0 2.690193 -1.533647 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2228741 1.5494664 1.1949588 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 72 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8322228823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.62D-06 NBF= 192 72 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 192 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127618/Gau-117218.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999971 -0.000000 -0.000000 -0.007567 Ang= -0.87 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.739232875 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0044 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 -0.000507359 0.000000000 -0.000520846 2 6 -0.000978672 0.000000000 0.000498289 3 6 0.000261251 -0.000000000 0.001141926 4 6 -0.000827733 0.000000000 0.002283548 5 6 0.001683911 -0.000000000 -0.001972510 6 6 -0.001579723 0.000000000 -0.000175130 7 1 0.000196973 -0.000000000 -0.000268035 8 6 0.000620593 -0.000000000 0.000683431 9 6 -0.000297376 0.000000000 -0.001250669 10 1 0.000341276 -0.000000000 0.000162579 11 1 0.000110214 -0.000000000 0.000125149 12 1 0.001143145 -0.000000000 -0.000675385 13 1 0.000239184 -0.000000000 -0.000282249 14 1 -0.000145334 0.000000000 0.000231382 15 1 -0.000112065 0.000000000 0.000127811 16 1 -0.000148286 0.000000000 -0.000109292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283548 RMS 0.000693463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002898586 RMS 0.000649792 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.55D-04 DEPred=-5.91D-04 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 8.4853D-01 1.9563D-01 Trust test= 9.38D-01 RLast= 6.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01279 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01823 0.03293 0.03293 0.15311 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16123 Eigenvalues --- 0.16370 0.21301 0.22000 0.22092 0.23040 Eigenvalues --- 0.25828 0.31657 0.34753 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34889 0.35161 Eigenvalues --- 0.38193 0.39971 0.41532 0.41790 0.42643 Eigenvalues --- 0.44921 0.65140 RFO step: Lambda=-7.81584215D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.07378. Iteration 1 RMS(Cart)= 0.00431968 RMS(Int)= 0.00000734 Iteration 2 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 1.26D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62412 0.00117 -0.00029 0.00284 0.00254 2.62666 R2 2.62524 0.00107 0.00014 0.00200 0.00214 2.62738 R3 2.04734 0.00018 -0.00003 0.00051 0.00048 2.04782 R4 2.63193 0.00097 -0.00032 0.00248 0.00216 2.63410 R5 2.04701 0.00016 -0.00002 0.00043 0.00041 2.04742 R6 2.61921 0.00101 0.00021 0.00179 0.00200 2.62121 R7 2.04753 0.00024 -0.00005 0.00067 0.00062 2.04815 R8 2.64316 0.00290 0.00015 0.00606 0.00620 2.64936 R9 2.04638 0.00005 -0.00055 0.00099 0.00044 2.04682 R10 2.64266 0.00194 -0.00043 0.00488 0.00445 2.64711 R11 2.77427 0.00214 0.00424 -0.00033 0.00392 2.77819 R12 2.04879 0.00027 -0.00010 0.00085 0.00075 2.04954 R13 2.52007 -0.00022 0.00003 -0.00034 -0.00031 2.51976 R14 2.05284 0.00054 -0.00023 0.00176 0.00153 2.05438 R15 2.04515 0.00017 0.00015 0.00019 0.00034 2.04548 R16 2.04680 0.00014 -0.00055 0.00124 0.00069 2.04749 A1 2.09351 0.00035 0.00006 0.00100 0.00105 2.09456 A2 2.09738 -0.00016 -0.00023 -0.00008 -0.00031 2.09706 A3 2.09230 -0.00019 0.00017 -0.00091 -0.00074 2.09156 A4 2.08542 -0.00003 0.00002 -0.00059 -0.00057 2.08486 A5 2.09954 0.00008 -0.00008 0.00075 0.00068 2.10022 A6 2.09822 -0.00005 0.00006 -0.00017 -0.00011 2.09811 A7 2.10274 -0.00013 0.00001 -0.00073 -0.00072 2.10202 A8 2.09328 -0.00008 -0.00017 -0.00014 -0.00031 2.09297 A9 2.08716 0.00021 0.00017 0.00087 0.00103 2.08820 A10 2.10646 0.00075 -0.00008 0.00334 0.00325 2.10971 A11 2.07852 0.00000 -0.00066 0.00157 0.00091 2.07943 A12 2.09821 -0.00075 0.00074 -0.00490 -0.00416 2.09404 A13 2.06334 -0.00136 -0.00003 -0.00472 -0.00474 2.05860 A14 2.15063 0.00018 0.00100 -0.00096 0.00004 2.15067 A15 2.06921 0.00118 -0.00097 0.00568 0.00471 2.07392 A16 2.11489 0.00042 0.00003 0.00170 0.00173 2.11662 A17 2.08777 -0.00002 -0.00006 0.00032 0.00026 2.08803 A18 2.08053 -0.00040 0.00003 -0.00203 -0.00199 2.07854 A19 2.22618 0.00043 0.00018 0.00178 0.00196 2.22813 A20 1.99006 0.00103 0.00033 0.00527 0.00561 1.99567 A21 2.06694 -0.00146 -0.00051 -0.00705 -0.00756 2.05938 A22 2.10457 0.00040 -0.00042 0.00299 0.00256 2.10713 A23 2.14337 -0.00011 -0.00014 -0.00023 -0.00037 2.14300 A24 2.03525 -0.00029 0.00056 -0.00275 -0.00219 2.03306 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002899 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.022577 0.001800 NO RMS Displacement 0.004319 0.001200 NO Predicted change in Energy=-4.277872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047449 0.000000 -0.001916 2 6 0 -0.003969 0.000000 1.387102 3 6 0 1.183594 0.000000 2.116937 4 6 0 2.408433 -0.000000 1.465961 5 6 0 2.479070 -0.000000 0.065758 6 6 0 1.276309 0.000000 -0.652283 7 1 0 1.309345 0.000000 -1.736350 8 6 0 3.747927 -0.000000 -0.676773 9 6 0 4.984222 -0.000000 -0.177243 10 1 0 5.845615 -0.000000 -0.832715 11 1 0 5.186938 -0.000000 0.887110 12 1 0 3.634431 -0.000000 -1.757962 13 1 0 3.318182 -0.000000 2.053779 14 1 0 1.152288 0.000000 3.200319 15 1 0 -0.958691 0.000000 1.899313 16 1 0 -0.868801 0.000000 -0.580537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389969 0.000000 3 C 2.404239 1.393903 0.000000 4 C 2.780092 2.413691 1.387084 0.000000 5 C 2.432563 2.812727 2.426024 1.401983 0.000000 6 C 1.390350 2.407945 2.770771 2.401803 1.400791 7 H 2.144911 3.388325 3.855338 3.385674 2.148453 8 C 3.761512 4.282091 3.792179 2.526965 1.470153 9 C 4.939886 5.227737 4.439374 3.055291 2.516910 10 H 5.857384 6.256614 5.516782 4.134987 3.484376 11 H 5.215815 5.214932 4.187988 2.838161 2.829694 12 H 3.993762 4.809302 4.584915 3.449166 2.158892 13 H 3.863105 3.388385 2.135522 1.083131 2.157855 14 H 3.387474 2.150509 1.083835 2.141472 3.403796 15 H 2.151044 1.083446 2.153310 3.394897 3.896168 16 H 1.083659 2.149311 3.389497 3.863731 3.409683 6 7 8 9 10 6 C 0.000000 7 H 1.084571 0.000000 8 C 2.471739 2.658831 0.000000 9 C 3.738219 3.991934 1.333401 0.000000 10 H 4.572867 4.625397 2.103476 1.082423 0.000000 11 H 4.202708 4.681696 2.125203 1.083486 1.841644 12 H 2.604470 2.325186 1.087130 2.078608 2.396960 13 H 3.389988 4.289581 2.764163 2.784448 3.836634 14 H 3.854598 4.939167 4.665746 5.107999 6.188108 15 H 3.392030 4.285095 5.365489 6.295261 7.332295 16 H 2.146309 2.465811 4.617731 5.866901 6.719149 11 12 13 14 15 11 H 0.000000 12 H 3.067032 0.000000 13 H 2.203036 3.824838 0.000000 14 H 4.650736 5.544871 2.450643 0.000000 15 H 6.228428 5.871323 4.279662 2.479687 0.000000 16 H 6.231049 4.654613 4.946762 4.287153 2.481479 16 16 H 0.000000 Stoichiometry C8H8 Framework group CS[SG(C8H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.655565 -1.224427 -0.000000 2 6 0 0.645901 -2.179724 -0.000000 3 6 0 -0.686157 -1.769131 -0.000000 4 6 0 -1.005384 -0.419280 0.000000 5 6 0 0.000000 0.557837 0.000000 6 6 0 1.333226 0.128042 -0.000000 7 1 0 2.125906 0.868280 -0.000000 8 6 0 -0.279488 2.001180 0.000000 9 6 0 -1.470674 2.600374 0.000000 10 1 0 -1.546671 3.680126 0.000000 11 1 0 -2.404124 2.050271 0.000000 12 1 0 0.607731 2.629426 0.000000 13 1 0 -2.047402 -0.123692 0.000000 14 1 0 -1.479464 -2.507617 -0.000000 15 1 0 0.891124 -3.235054 -0.000000 16 1 0 2.694963 -1.530969 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2161279 1.5438067 1.1912383 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 72 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4417329426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.64D-06 NBF= 192 72 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 192 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127618/Gau-117218.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001081 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.739277339 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0045 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 0.000226745 -0.000000000 0.000144929 2 6 -0.000002474 -0.000000000 -0.000177299 3 6 0.000288398 -0.000000000 -0.000104398 4 6 -0.000388823 0.000000000 0.000437263 5 6 -0.000082095 0.000000000 -0.000329612 6 6 -0.000096516 0.000000000 0.000318274 7 1 0.000034234 -0.000000000 -0.000042478 8 6 -0.000238869 0.000000000 0.000073523 9 6 -0.000112554 0.000000000 -0.000061054 10 1 0.000038036 -0.000000000 0.000019542 11 1 0.000054890 -0.000000000 -0.000007082 12 1 0.000240532 -0.000000000 -0.000085470 13 1 0.000000704 -0.000000000 -0.000109866 14 1 -0.000001682 -0.000000000 -0.000037505 15 1 0.000013035 -0.000000000 -0.000021311 16 1 0.000026438 -0.000000000 -0.000017456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437263 RMS 0.000139441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349175 RMS 0.000086178 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.45D-05 DEPred=-4.28D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0786D-02 Trust test= 1.04D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01276 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01813 0.03293 0.03293 0.13816 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16113 Eigenvalues --- 0.16141 0.21445 0.22001 0.22198 0.22833 Eigenvalues --- 0.25704 0.31890 0.34668 0.34807 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34865 0.35167 Eigenvalues --- 0.38209 0.40097 0.40999 0.41774 0.42162 Eigenvalues --- 0.49865 0.65259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.19058317D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11956 -0.11956 Iteration 1 RMS(Cart)= 0.00077925 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 9.56D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62666 -0.00019 0.00030 -0.00072 -0.00042 2.62625 R2 2.62738 -0.00024 0.00026 -0.00084 -0.00058 2.62680 R3 2.04782 -0.00001 0.00006 -0.00008 -0.00003 2.04779 R4 2.63410 -0.00002 0.00026 -0.00024 0.00002 2.63411 R5 2.04742 -0.00002 0.00005 -0.00010 -0.00006 2.04736 R6 2.62121 -0.00035 0.00024 -0.00108 -0.00084 2.62037 R7 2.04815 -0.00004 0.00007 -0.00017 -0.00009 2.04806 R8 2.64936 0.00018 0.00074 -0.00012 0.00062 2.64998 R9 2.04682 -0.00006 0.00005 -0.00018 -0.00013 2.04670 R10 2.64711 -0.00026 0.00053 -0.00104 -0.00051 2.64661 R11 2.77819 0.00002 0.00047 -0.00067 -0.00020 2.77798 R12 2.04954 0.00004 0.00009 0.00007 0.00016 2.04970 R13 2.51976 -0.00004 -0.00004 -0.00002 -0.00006 2.51970 R14 2.05438 0.00006 0.00018 0.00006 0.00024 2.05462 R15 2.04548 0.00002 0.00004 0.00001 0.00005 2.04553 R16 2.04749 0.00000 0.00008 -0.00002 0.00007 2.04756 A1 2.09456 0.00007 0.00013 0.00016 0.00028 2.09485 A2 2.09706 -0.00000 -0.00004 0.00011 0.00007 2.09713 A3 2.09156 -0.00006 -0.00009 -0.00027 -0.00035 2.09120 A4 2.08486 -0.00000 -0.00007 0.00000 -0.00007 2.08479 A5 2.10022 -0.00001 0.00008 -0.00011 -0.00003 2.10019 A6 2.09811 0.00001 -0.00001 0.00011 0.00010 2.09821 A7 2.10202 -0.00005 -0.00009 -0.00014 -0.00023 2.10179 A8 2.09297 0.00002 -0.00004 0.00013 0.00010 2.09307 A9 2.08820 0.00003 0.00012 0.00001 0.00013 2.08833 A10 2.10971 0.00004 0.00039 -0.00004 0.00035 2.11006 A11 2.07943 0.00007 0.00011 0.00047 0.00058 2.08000 A12 2.09404 -0.00012 -0.00050 -0.00043 -0.00093 2.09312 A13 2.05860 -0.00007 -0.00057 0.00016 -0.00041 2.05819 A14 2.15067 -0.00006 0.00000 -0.00034 -0.00034 2.15033 A15 2.07392 0.00013 0.00056 0.00019 0.00075 2.07467 A16 2.11662 0.00001 0.00021 -0.00014 0.00007 2.11669 A17 2.08803 0.00003 0.00003 0.00019 0.00022 2.08825 A18 2.07854 -0.00004 -0.00024 -0.00005 -0.00029 2.07825 A19 2.22813 -0.00008 0.00023 -0.00054 -0.00031 2.22782 A20 1.99567 0.00029 0.00067 0.00129 0.00196 1.99763 A21 2.05938 -0.00021 -0.00090 -0.00075 -0.00165 2.05773 A22 2.10713 0.00001 0.00031 -0.00011 0.00020 2.10732 A23 2.14300 0.00005 -0.00004 0.00038 0.00034 2.14334 A24 2.03306 -0.00006 -0.00026 -0.00027 -0.00054 2.03252 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.004016 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-1.095303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047472 0.000000 -0.001533 2 6 0 -0.003777 0.000000 1.387271 3 6 0 1.183927 0.000000 2.116895 4 6 0 2.408104 -0.000000 1.465622 5 6 0 2.478670 -0.000000 0.065089 6 6 0 1.275801 0.000000 -0.652248 7 1 0 1.308643 0.000000 -1.736404 8 6 0 3.747640 -0.000000 -0.677036 9 6 0 4.983613 -0.000000 -0.176790 10 1 0 5.845542 -0.000000 -0.831600 11 1 0 5.186069 -0.000000 0.887649 12 1 0 3.636556 -0.000000 -1.758603 13 1 0 3.318377 -0.000000 2.052506 14 1 0 1.152924 0.000000 3.200236 15 1 0 -0.958429 0.000000 1.899550 16 1 0 -0.868792 0.000000 -0.580105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389749 0.000000 3 C 2.404011 1.393912 0.000000 4 C 2.779411 2.413153 1.386638 0.000000 5 C 2.432111 2.812598 2.426163 1.402310 0.000000 6 C 1.390044 2.407687 2.770667 2.401559 1.400524 7 H 2.144837 3.388183 3.855317 3.385526 2.148102 8 C 3.761323 4.281879 3.791923 2.526923 1.470046 9 C 4.939251 5.226887 4.438311 3.054630 2.516594 10 H 5.857185 6.256030 5.515821 4.134394 3.484233 11 H 5.214962 5.213839 4.186668 2.837454 2.829596 12 H 3.996100 4.811293 4.586379 3.450322 2.160221 13 H 3.862369 3.388103 2.135421 1.083065 2.157529 14 H 3.387234 2.150535 1.083785 2.141112 3.403932 15 H 2.150803 1.083416 2.153352 3.394383 3.896010 16 H 1.083644 2.149143 3.389316 3.863036 3.409072 6 7 8 9 10 6 C 0.000000 7 H 1.084653 0.000000 8 C 2.471964 2.659130 0.000000 9 C 3.738172 3.992218 1.333370 0.000000 10 H 4.573259 4.626243 2.103587 1.082450 0.000000 11 H 4.202556 4.681890 2.125398 1.083521 1.841391 12 H 2.607141 2.328019 1.087257 2.077666 2.395611 13 H 3.389367 4.288924 2.763090 2.782583 3.834662 14 H 3.854443 4.939096 4.665382 5.106710 6.186790 15 H 3.391674 4.284831 5.365248 6.294367 7.331657 16 H 2.145806 2.465410 4.617450 5.866286 6.719042 11 12 13 14 15 11 H 0.000000 12 H 3.066535 0.000000 13 H 2.201174 3.824368 0.000000 14 H 4.649120 5.546036 2.450811 0.000000 15 H 6.227262 5.873327 4.279540 2.479838 0.000000 16 H 6.230220 4.656932 4.946011 4.286994 2.481275 16 16 H 0.000000 Stoichiometry C8H8 Framework group CS[SG(C8H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656587 -1.222628 0.000000 2 6 0 0.648094 -2.178841 0.000000 3 6 0 -0.684380 -1.769567 0.000000 4 6 0 -1.004531 -0.420394 -0.000000 5 6 0 -0.000000 0.558069 -0.000000 6 6 0 1.333273 0.129293 0.000000 7 1 0 2.125278 0.870374 0.000000 8 6 0 -0.281563 2.000899 -0.000000 9 6 0 -1.473775 2.597979 -0.000000 10 1 0 -1.551890 3.677607 -0.000000 11 1 0 -2.406471 2.046529 -0.000000 12 1 0 0.603608 2.632246 -0.000000 13 1 0 -2.046540 -0.125017 -0.000000 14 1 0 -1.476989 -2.508730 0.000000 15 1 0 0.894458 -3.233875 0.000000 16 1 0 2.696316 -1.527993 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2164766 1.5441506 1.1914613 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 72 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4661973278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.63D-06 NBF= 192 72 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 192 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127618/Gau-117218.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000563 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.739278550 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0045 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 -0.000055138 0.000000000 0.000085136 2 6 -0.000056900 0.000000000 -0.000066659 3 6 0.000079228 -0.000000000 -0.000008523 4 6 0.000006991 0.000000000 0.000078622 5 6 -0.000091103 0.000000000 -0.000058263 6 6 0.000123106 -0.000000000 -0.000006826 7 1 -0.000000457 0.000000000 0.000000599 8 6 -0.000059632 0.000000000 -0.000046968 9 6 0.000018667 -0.000000000 0.000053483 10 1 0.000004230 -0.000000000 -0.000000803 11 1 0.000025613 -0.000000000 -0.000019301 12 1 0.000019772 -0.000000000 0.000020164 13 1 -0.000002424 0.000000000 -0.000018788 14 1 -0.000006241 0.000000000 -0.000003583 15 1 -0.000001026 0.000000000 -0.000005246 16 1 -0.000004686 0.000000000 -0.000003045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123106 RMS 0.000037841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067587 RMS 0.000019115 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.21D-06 DEPred=-1.10D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-03 DXNew= 8.4853D-01 1.0282D-02 Trust test= 1.11D+00 RLast= 3.43D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01276 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01810 0.03293 0.03293 0.12575 0.15869 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16112 Eigenvalues --- 0.16463 0.21761 0.21992 0.22351 0.23313 Eigenvalues --- 0.25515 0.31878 0.34758 0.34800 0.34813 Eigenvalues --- 0.34813 0.34813 0.34848 0.34930 0.35180 Eigenvalues --- 0.38034 0.39457 0.40383 0.41865 0.43438 Eigenvalues --- 0.49294 0.65736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-8.73000489D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11087 -0.11211 0.00125 Iteration 1 RMS(Cart)= 0.00009512 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62625 -0.00005 -0.00005 -0.00009 -0.00014 2.62611 R2 2.62680 0.00007 -0.00007 0.00023 0.00016 2.62696 R3 2.04779 0.00001 -0.00000 0.00002 0.00002 2.04781 R4 2.63411 0.00006 -0.00000 0.00016 0.00016 2.63427 R5 2.04736 -0.00000 -0.00001 0.00000 -0.00001 2.04735 R6 2.62037 -0.00003 -0.00010 -0.00000 -0.00010 2.62027 R7 2.04806 -0.00000 -0.00001 0.00000 -0.00001 2.04805 R8 2.64998 0.00003 0.00006 0.00004 0.00011 2.65009 R9 2.04670 -0.00001 -0.00001 -0.00002 -0.00004 2.04666 R10 2.64661 -0.00007 -0.00006 -0.00011 -0.00018 2.64643 R11 2.77798 0.00000 -0.00003 0.00003 0.00000 2.77799 R12 2.04970 -0.00000 0.00002 -0.00001 0.00001 2.04970 R13 2.51970 0.00006 -0.00001 0.00010 0.00009 2.51979 R14 2.05462 -0.00002 0.00002 -0.00008 -0.00005 2.05456 R15 2.04553 0.00000 0.00001 0.00001 0.00001 2.04555 R16 2.04756 -0.00001 0.00001 -0.00005 -0.00004 2.04752 A1 2.09485 -0.00000 0.00003 -0.00003 0.00000 2.09485 A2 2.09713 0.00000 0.00001 -0.00001 0.00000 2.09714 A3 2.09120 0.00000 -0.00004 0.00003 -0.00001 2.09120 A4 2.08479 -0.00001 -0.00001 -0.00002 -0.00003 2.08476 A5 2.10019 -0.00000 -0.00000 -0.00001 -0.00002 2.10017 A6 2.09821 0.00001 0.00001 0.00004 0.00005 2.09825 A7 2.10179 0.00001 -0.00002 0.00007 0.00004 2.10183 A8 2.09307 -0.00001 0.00001 -0.00007 -0.00006 2.09300 A9 2.08833 0.00000 0.00001 0.00001 0.00002 2.08835 A10 2.11006 -0.00002 0.00003 -0.00011 -0.00007 2.10999 A11 2.08000 0.00002 0.00006 0.00011 0.00017 2.08018 A12 2.09312 -0.00001 -0.00010 -0.00000 -0.00010 2.09302 A13 2.05819 0.00002 -0.00004 0.00010 0.00007 2.05825 A14 2.15033 -0.00002 -0.00004 -0.00008 -0.00012 2.15021 A15 2.07467 0.00000 0.00008 -0.00002 0.00005 2.07473 A16 2.11669 -0.00000 0.00001 -0.00002 -0.00001 2.11668 A17 2.08825 0.00000 0.00002 -0.00001 0.00001 2.08826 A18 2.07825 0.00000 -0.00003 0.00003 0.00000 2.07825 A19 2.22782 0.00001 -0.00004 0.00006 0.00003 2.22785 A20 1.99763 0.00001 0.00021 -0.00003 0.00018 1.99782 A21 2.05773 -0.00002 -0.00017 -0.00003 -0.00021 2.05752 A22 2.10732 -0.00002 0.00002 -0.00013 -0.00011 2.10722 A23 2.14334 0.00004 0.00004 0.00023 0.00027 2.14360 A24 2.03252 -0.00002 -0.00006 -0.00011 -0.00016 2.03236 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-4.364965D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.39 -DE/DX = 0.0001 ! ! R3 R(1,16) 1.0836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3939 -DE/DX = 0.0001 ! ! R5 R(2,15) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0838 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4023 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4005 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.47 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0847 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3334 -DE/DX = 0.0001 ! ! R14 R(8,12) 1.0873 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0824 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.026 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1569 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.8171 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4497 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.332 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.2183 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4236 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.9238 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.6526 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8978 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.1754 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.9268 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.9255 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.2046 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.8699 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.2774 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6478 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0749 -DE/DX = 0.0 ! ! A19 A(5,8,9) 127.6448 -DE/DX = 0.0 ! ! A20 A(5,8,12) 114.456 -DE/DX = 0.0 ! ! A21 A(9,8,12) 117.8992 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.7408 -DE/DX = 0.0 ! ! A23 A(8,9,11) 122.8041 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.4551 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,11) 0.0 -DE/DX = 0.0 ! ! D31 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(12,8,9,11) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047472 0.000000 -0.001533 2 6 0 -0.003777 0.000000 1.387271 3 6 0 1.183927 0.000000 2.116895 4 6 0 2.408104 -0.000000 1.465622 5 6 0 2.478670 -0.000000 0.065089 6 6 0 1.275801 0.000000 -0.652248 7 1 0 1.308643 0.000000 -1.736404 8 6 0 3.747640 -0.000000 -0.677036 9 6 0 4.983613 -0.000000 -0.176790 10 1 0 5.845542 -0.000000 -0.831600 11 1 0 5.186069 -0.000000 0.887649 12 1 0 3.636556 -0.000000 -1.758603 13 1 0 3.318377 -0.000000 2.052506 14 1 0 1.152924 0.000000 3.200236 15 1 0 -0.958429 0.000000 1.899550 16 1 0 -0.868792 0.000000 -0.580105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389749 0.000000 3 C 2.404011 1.393912 0.000000 4 C 2.779411 2.413153 1.386638 0.000000 5 C 2.432111 2.812598 2.426163 1.402310 0.000000 6 C 1.390044 2.407687 2.770667 2.401559 1.400524 7 H 2.144837 3.388183 3.855317 3.385526 2.148102 8 C 3.761323 4.281879 3.791923 2.526923 1.470046 9 C 4.939251 5.226887 4.438311 3.054630 2.516594 10 H 5.857185 6.256030 5.515821 4.134394 3.484233 11 H 5.214962 5.213839 4.186668 2.837454 2.829596 12 H 3.996100 4.811293 4.586379 3.450322 2.160221 13 H 3.862369 3.388103 2.135421 1.083065 2.157529 14 H 3.387234 2.150535 1.083785 2.141112 3.403932 15 H 2.150803 1.083416 2.153352 3.394383 3.896010 16 H 1.083644 2.149143 3.389316 3.863036 3.409072 6 7 8 9 10 6 C 0.000000 7 H 1.084653 0.000000 8 C 2.471964 2.659130 0.000000 9 C 3.738172 3.992218 1.333370 0.000000 10 H 4.573259 4.626243 2.103587 1.082450 0.000000 11 H 4.202556 4.681890 2.125398 1.083521 1.841391 12 H 2.607141 2.328019 1.087257 2.077666 2.395611 13 H 3.389367 4.288924 2.763090 2.782583 3.834662 14 H 3.854443 4.939096 4.665382 5.106710 6.186790 15 H 3.391674 4.284831 5.365248 6.294367 7.331657 16 H 2.145806 2.465410 4.617450 5.866286 6.719042 11 12 13 14 15 11 H 0.000000 12 H 3.066535 0.000000 13 H 2.201174 3.824368 0.000000 14 H 4.649120 5.546036 2.450811 0.000000 15 H 6.227262 5.873327 4.279540 2.479838 0.000000 16 H 6.230220 4.656932 4.946011 4.286994 2.481275 16 16 H 0.000000 Stoichiometry C8H8 Framework group CS[SG(C8H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656587 -1.222628 -0.000000 2 6 0 0.648094 -2.178841 -0.000000 3 6 0 -0.684380 -1.769567 -0.000000 4 6 0 -1.004531 -0.420394 -0.000000 5 6 0 0.000000 0.558069 0.000000 6 6 0 1.333273 0.129293 0.000000 7 1 0 2.125278 0.870374 0.000000 8 6 0 -0.281563 2.000899 0.000000 9 6 0 -1.473775 2.597979 0.000000 10 1 0 -1.551890 3.677607 0.000000 11 1 0 -2.406471 2.046529 0.000000 12 1 0 0.603608 2.632246 0.000000 13 1 0 -2.046540 -0.125017 -0.000000 14 1 0 -1.476989 -2.508730 -0.000000 15 1 0 0.894458 -3.233875 -0.000000 16 1 0 2.696316 -1.527993 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2164766 1.5441506 1.1914613 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18823 -10.18210 -10.17875 -10.17847 -10.17799 Alpha occ. eigenvalues -- -10.17771 -10.17758 -10.16982 -0.86810 -0.79740 Alpha occ. eigenvalues -- -0.75461 -0.73312 -0.63141 -0.61187 -0.56616 Alpha occ. eigenvalues -- -0.52149 -0.48171 -0.46277 -0.44683 -0.42798 Alpha occ. eigenvalues -- -0.42003 -0.38380 -0.37792 -0.35265 -0.34601 Alpha occ. eigenvalues -- -0.31004 -0.26240 -0.23484 Alpha virt. eigenvalues -- -0.04925 -0.01827 0.00249 0.01567 0.01726 Alpha virt. eigenvalues -- 0.03287 0.03681 0.03760 0.05323 0.05812 Alpha virt. eigenvalues -- 0.06585 0.06724 0.08048 0.08810 0.09964 Alpha virt. eigenvalues -- 0.10304 0.10767 0.11721 0.12492 0.13874 Alpha virt. eigenvalues -- 0.14076 0.14473 0.15097 0.16109 0.16680 Alpha virt. eigenvalues -- 0.16954 0.17201 0.17617 0.19506 0.19945 Alpha virt. eigenvalues -- 0.19994 0.20151 0.21085 0.21741 0.21879 Alpha virt. eigenvalues -- 0.22808 0.23240 0.23582 0.24385 0.25441 Alpha virt. eigenvalues -- 0.26418 0.26990 0.28802 0.29360 0.30903 Alpha virt. eigenvalues -- 0.32044 0.32213 0.33520 0.37026 0.40322 Alpha virt. eigenvalues -- 0.42926 0.46074 0.46783 0.48929 0.50035 Alpha virt. eigenvalues -- 0.51317 0.51585 0.52142 0.52575 0.52847 Alpha virt. eigenvalues -- 0.52973 0.53160 0.55631 0.55851 0.57201 Alpha virt. eigenvalues -- 0.57325 0.59992 0.61117 0.62312 0.63755 Alpha virt. eigenvalues -- 0.63791 0.64165 0.65651 0.65810 0.67337 Alpha virt. eigenvalues -- 0.69095 0.70185 0.70239 0.71338 0.73820 Alpha virt. eigenvalues -- 0.74783 0.76749 0.77873 0.78021 0.78172 Alpha virt. eigenvalues -- 0.79342 0.79620 0.80740 0.81076 0.83322 Alpha virt. eigenvalues -- 0.84212 0.84325 0.85266 0.86365 0.87192 Alpha virt. eigenvalues -- 0.89522 0.91441 0.96874 1.01796 1.04849 Alpha virt. eigenvalues -- 1.07060 1.08106 1.10854 1.13667 1.16051 Alpha virt. eigenvalues -- 1.16130 1.17359 1.22171 1.22213 1.24438 Alpha virt. eigenvalues -- 1.28070 1.29753 1.30720 1.31929 1.33390 Alpha virt. eigenvalues -- 1.34790 1.35915 1.36773 1.39451 1.44060 Alpha virt. eigenvalues -- 1.44752 1.48777 1.50678 1.52955 1.56649 Alpha virt. eigenvalues -- 1.58529 1.59633 1.61603 1.66891 1.69641 Alpha virt. eigenvalues -- 1.72434 1.75971 1.76163 1.78127 1.78186 Alpha virt. eigenvalues -- 1.90025 1.92423 1.95622 1.99764 2.06985 Alpha virt. eigenvalues -- 2.09058 2.14513 2.19082 2.21883 2.28547 Alpha virt. eigenvalues -- 2.30330 2.33115 2.34407 2.43362 2.49862 Alpha virt. eigenvalues -- 2.58958 2.63558 2.65738 2.66647 2.67134 Alpha virt. eigenvalues -- 2.71383 2.73318 2.74648 2.75193 2.77185 Alpha virt. eigenvalues -- 2.77941 2.81056 2.83880 2.83964 2.83969 Alpha virt. eigenvalues -- 2.86311 2.90795 2.93862 2.96709 3.02079 Alpha virt. eigenvalues -- 3.03954 3.08356 3.09422 3.09849 3.13003 Alpha virt. eigenvalues -- 3.16478 3.18643 3.19489 3.21830 3.25427 Alpha virt. eigenvalues -- 3.26991 3.29322 3.29363 3.29808 3.32519 Alpha virt. eigenvalues -- 3.33884 3.35420 3.36031 3.41062 3.44515 Alpha virt. eigenvalues -- 3.46286 3.47509 3.50122 3.50562 3.55713 Alpha virt. eigenvalues -- 3.57289 3.59481 3.59762 3.60862 3.62267 Alpha virt. eigenvalues -- 3.62658 3.65439 3.68289 3.68429 3.70810 Alpha virt. eigenvalues -- 3.74878 3.75372 3.76442 3.76877 3.83685 Alpha virt. eigenvalues -- 3.85896 3.87754 3.91978 3.93598 3.94582 Alpha virt. eigenvalues -- 3.97171 4.01350 4.09626 4.12779 4.17882 Alpha virt. eigenvalues -- 4.26149 4.54185 4.57088 4.65486 4.78782 Alpha virt. eigenvalues -- 4.82335 5.09330 5.29985 23.66659 23.85713 Alpha virt. eigenvalues -- 24.00140 24.03732 24.06584 24.12743 24.14957 Alpha virt. eigenvalues -- 24.21654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391015 0.312983 0.225408 -0.216545 0.275517 0.040415 2 C 0.312983 5.025451 0.308845 0.169172 -0.317263 0.176129 3 C 0.225408 0.308845 5.359857 0.182011 0.174415 -0.358283 4 C -0.216545 0.169172 0.182011 5.648337 0.300690 -0.067935 5 C 0.275517 -0.317263 0.174415 0.300690 5.457829 -0.203316 6 C 0.040415 0.176129 -0.358283 -0.067935 -0.203316 5.887567 7 H -0.046340 0.026294 -0.007575 0.002338 -0.101998 0.445813 8 C -0.123681 0.045658 -0.067527 -0.015154 -0.485052 0.435576 9 C -0.042663 0.008334 0.032270 0.162636 0.080961 -0.186204 10 H 0.000383 0.000095 0.000263 0.000302 0.019269 0.000776 11 H 0.003781 -0.002161 0.021693 0.019084 -0.056098 -0.014412 12 H 0.015653 -0.000724 -0.000251 -0.005746 -0.110140 0.009358 13 H -0.007069 0.022928 -0.057537 0.405409 -0.060287 0.021278 14 H 0.025046 -0.072413 0.420660 -0.061567 0.032886 -0.006919 15 H -0.079272 0.437255 -0.080040 0.032396 -0.006624 0.032232 16 H 0.409574 -0.064822 0.022577 -0.009565 0.019009 -0.042500 7 8 9 10 11 12 1 C -0.046340 -0.123681 -0.042663 0.000383 0.003781 0.015653 2 C 0.026294 0.045658 0.008334 0.000095 -0.002161 -0.000724 3 C -0.007575 -0.067527 0.032270 0.000263 0.021693 -0.000251 4 C 0.002338 -0.015154 0.162636 0.000302 0.019084 -0.005746 5 C -0.101998 -0.485052 0.080961 0.019269 -0.056098 -0.110140 6 C 0.445813 0.435576 -0.186204 0.000776 -0.014412 0.009358 7 H 0.589279 0.007361 0.001155 -0.000074 0.000073 0.007171 8 C 0.007361 5.631753 0.310337 -0.015459 0.011223 0.458757 9 C 0.001155 0.310337 5.254305 0.375590 0.371927 -0.055213 10 H -0.000074 -0.015459 0.375590 0.574574 -0.041733 -0.011796 11 H 0.000073 0.011223 0.371927 -0.041733 0.587569 0.008359 12 H 0.007171 0.458757 -0.055213 -0.011796 0.008359 0.605235 13 H -0.000477 -0.001296 0.000318 -0.000099 0.002889 -0.000103 14 H 0.000102 -0.002208 0.000133 -0.000002 0.000046 0.000028 15 H -0.000419 0.000386 -0.000149 0.000000 -0.000000 -0.000002 16 H -0.006375 0.001360 0.000230 -0.000001 0.000000 -0.000051 13 14 15 16 1 C -0.007069 0.025046 -0.079272 0.409574 2 C 0.022928 -0.072413 0.437255 -0.064822 3 C -0.057537 0.420660 -0.080040 0.022577 4 C 0.405409 -0.061567 0.032396 -0.009565 5 C -0.060287 0.032886 -0.006624 0.019009 6 C 0.021278 -0.006919 0.032232 -0.042500 7 H -0.000477 0.000102 -0.000419 -0.006375 8 C -0.001296 -0.002208 0.000386 0.001360 9 C 0.000318 0.000133 -0.000149 0.000230 10 H -0.000099 -0.000002 0.000000 -0.000001 11 H 0.002889 0.000046 -0.000000 0.000000 12 H -0.000103 0.000028 -0.000002 -0.000051 13 H 0.603855 -0.006806 -0.000436 0.000112 14 H -0.006806 0.593249 -0.005525 -0.000427 15 H -0.000436 -0.005525 0.591810 -0.005719 16 H 0.000112 -0.000427 -0.005719 0.592556 Mulliken charges: 1 1 C -0.184207 2 C -0.075761 3 C -0.176786 4 C -0.545863 5 C 0.980203 6 C -0.169573 7 H 0.083670 8 C -0.192033 9 C -0.313967 10 H 0.097911 11 H 0.087757 12 H 0.079463 13 H 0.077320 14 H 0.083716 15 H 0.084109 16 H 0.084042 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100165 2 C 0.008348 3 C -0.093069 4 C -0.468543 5 C 0.980203 6 C -0.085903 8 C -0.112571 9 C -0.128299 Electronic spatial extent (au): = 988.9805 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0882 Y= -0.1930 Z= -0.0000 Tot= 0.2122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9138 YY= -43.4373 ZZ= -53.4586 XY= 0.2943 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6894 YY= 3.1659 ZZ= -6.8554 XY= 0.2943 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5708 YYY= -3.2181 ZZZ= -0.0000 XYY= 1.0599 XXY= -0.9078 XXZ= -0.0000 XZZ= 0.4054 YZZ= -0.7472 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.6325 YYYY= -822.8806 ZZZZ= -66.0038 XXXY= 110.8557 XXXZ= -0.0000 YYYX= 109.5596 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -207.3263 XXZZ= -94.7979 YYZZ= -182.1624 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 45.6626 N-N= 3.204661973278D+02 E-N=-1.358887788153D+03 KE= 3.083517778196D+02 Symmetry A' KE= 2.998627856249D+02 Symmetry A" KE= 8.488992194637D+00 B after Tr= -0.001533 -0.000000 -0.003084 Rot= 0.999997 -0.000000 -0.002621 -0.000000 Ang= -0.30 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 H,9,B10,8,A9,5,D8,0 H,8,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.38974911 B2=1.39391213 B3=1.38663823 B4=1.4023097 B5=1.39004364 B6=1.08465328 B7=1.47004608 B8=1.33336986 B9=1.08244968 B10=1.0835211 B11=1.0872566 B12=1.08306492 B13=1.08378489 B14=1.08341632 B15=1.08364406 A1=119.44970691 A2=120.42360067 A3=120.89777958 A4=120.02601665 A5=119.64777655 A6=118.86990055 A7=127.64477265 A8=120.74081761 A9=122.80408688 A10=114.45603663 A11=119.92680844 A12=119.65259046 A13=120.33195368 A14=120.15689016 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C8H8\BESSELMAN\05-Apr-2 024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H8 styrene Cs\\0,1\C,0.0474721519,0.,-0.0015331684\C,-0.0037766015,0.,1.38727068 53\C,1.1839268078,0.,2.116894997\C,2.4081038796,0.,1.4656223337\C,2.47 867003,0.,0.0650892523\C,1.2758009312,0.,-0.652247956\H,1.3086425644,0 .,-1.7364039231\C,3.7476404394,0.,-0.6770357858\C,4.9836133658,0.,-0.1 767897338\H,5.8455415841,0.,-0.8316004415\H,5.1860691479,0.,0.88764891 41\H,3.6365561,0.,-1.758602794\H,3.3183770811,0.,2.0525059036\H,1.1529 239676,0.,3.2002363614\H,-0.958428709,0.,1.8995501699\H,-0.8687916166, 0.,-0.5801048149\\Version=ES64L-G16RevC.01\State=1-A'\HF=-309.7392786\ RMSD=2.966e-09\RMSF=3.784e-05\Dipole=-0.0799198,0.,0.024142\Quadrupole =2.3067063,-5.0968019,2.7900956,0.,0.1653277,0.\PG=CS [SG(C8H8)]\\@ The archive entry for this job was punched. What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 16 minutes 22.2 seconds. Elapsed time: 0 days 0 hours 16 minutes 25.5 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 12:24:13 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/127618/Gau-117218.chk" --------------- C8H8 styrene Cs --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0474721519,0.,-0.0015331684 C,0,-0.0037766015,0.,1.3872706853 C,0,1.1839268078,0.,2.116894997 C,0,2.4081038796,0.,1.4656223337 C,0,2.47867003,0.,0.0650892523 C,0,1.2758009312,0.,-0.652247956 H,0,1.3086425644,0.,-1.7364039231 C,0,3.7476404394,0.,-0.6770357858 C,0,4.9836133658,0.,-0.1767897338 H,0,5.8455415841,0.,-0.8316004415 H,0,5.1860691479,0.,0.8876489141 H,0,3.6365561,0.,-1.758602794 H,0,3.3183770811,0.,2.0525059036 H,0,1.1529239676,0.,3.2002363614 H,0,-0.958428709,0.,1.8995501699 H,0,-0.8687916166,0.,-0.5801048149 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.39 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0836 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3939 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0838 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4023 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0831 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4005 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.47 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0847 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3334 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0873 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0824 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0835 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.026 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.1569 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.8171 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4497 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.332 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.2183 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4236 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.9238 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.6526 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8978 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.1754 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.9268 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.9255 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.2046 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.8699 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.2774 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.6478 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.0749 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 127.6448 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 114.456 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 117.8992 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.7408 calculate D2E/DX2 analytically ! ! A23 A(8,9,11) 122.8041 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 116.4551 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 180.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,12) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,11) 0.0 calculate D2E/DX2 analytically ! ! D31 D(12,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D32 D(12,8,9,11) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.047472 0.000000 -0.001533 2 6 0 -0.003777 0.000000 1.387271 3 6 0 1.183927 0.000000 2.116895 4 6 0 2.408104 0.000000 1.465622 5 6 0 2.478670 -0.000000 0.065089 6 6 0 1.275801 0.000000 -0.652248 7 1 0 1.308643 -0.000000 -1.736404 8 6 0 3.747640 -0.000000 -0.677036 9 6 0 4.983613 -0.000000 -0.176790 10 1 0 5.845542 -0.000000 -0.831600 11 1 0 5.186069 -0.000000 0.887649 12 1 0 3.636556 -0.000000 -1.758603 13 1 0 3.318377 -0.000000 2.052506 14 1 0 1.152924 0.000000 3.200236 15 1 0 -0.958429 0.000000 1.899550 16 1 0 -0.868792 0.000000 -0.580105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389749 0.000000 3 C 2.404011 1.393912 0.000000 4 C 2.779411 2.413153 1.386638 0.000000 5 C 2.432111 2.812598 2.426163 1.402310 0.000000 6 C 1.390044 2.407687 2.770667 2.401559 1.400524 7 H 2.144837 3.388183 3.855317 3.385526 2.148102 8 C 3.761323 4.281879 3.791923 2.526923 1.470046 9 C 4.939251 5.226887 4.438311 3.054630 2.516594 10 H 5.857185 6.256030 5.515821 4.134394 3.484233 11 H 5.214962 5.213839 4.186668 2.837454 2.829596 12 H 3.996100 4.811293 4.586379 3.450322 2.160221 13 H 3.862369 3.388103 2.135421 1.083065 2.157529 14 H 3.387234 2.150535 1.083785 2.141112 3.403932 15 H 2.150803 1.083416 2.153352 3.394383 3.896010 16 H 1.083644 2.149143 3.389316 3.863036 3.409072 6 7 8 9 10 6 C 0.000000 7 H 1.084653 0.000000 8 C 2.471964 2.659130 0.000000 9 C 3.738172 3.992218 1.333370 0.000000 10 H 4.573259 4.626243 2.103587 1.082450 0.000000 11 H 4.202556 4.681890 2.125398 1.083521 1.841391 12 H 2.607141 2.328019 1.087257 2.077666 2.395611 13 H 3.389367 4.288924 2.763090 2.782583 3.834662 14 H 3.854443 4.939096 4.665382 5.106710 6.186790 15 H 3.391674 4.284831 5.365248 6.294367 7.331657 16 H 2.145806 2.465410 4.617450 5.866286 6.719042 11 12 13 14 15 11 H 0.000000 12 H 3.066535 0.000000 13 H 2.201174 3.824368 0.000000 14 H 4.649120 5.546036 2.450811 0.000000 15 H 6.227262 5.873327 4.279540 2.479838 0.000000 16 H 6.230220 4.656932 4.946011 4.286994 2.481275 16 16 H 0.000000 Stoichiometry C8H8 Framework group CS[SG(C8H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656587 -1.222628 0.000000 2 6 0 0.648094 -2.178841 -0.000000 3 6 0 -0.684380 -1.769567 -0.000000 4 6 0 -1.004531 -0.420394 -0.000000 5 6 0 0.000000 0.558069 0.000000 6 6 0 1.333273 0.129293 0.000000 7 1 0 2.125278 0.870374 0.000000 8 6 0 -0.281563 2.000899 0.000000 9 6 0 -1.473775 2.597979 0.000000 10 1 0 -1.551890 3.677607 0.000000 11 1 0 -2.406471 2.046529 -0.000000 12 1 0 0.603608 2.632246 0.000000 13 1 0 -2.046540 -0.125017 -0.000000 14 1 0 -1.476989 -2.508730 -0.000000 15 1 0 0.894458 -3.233875 -0.000000 16 1 0 2.696316 -1.527993 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2164766 1.5441506 1.1914613 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 72 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4661973278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.63D-06 NBF= 192 72 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 192 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127618/Gau-117218.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.739278550 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 264 NOA= 28 NOB= 28 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.20099022D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.30D-14 1.96D-09 XBig12= 1.66D+02 8.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.30D-14 1.96D-09 XBig12= 3.11D+01 1.09D+00. 48 vectors produced by pass 2 Test12= 1.30D-14 1.96D-09 XBig12= 4.39D-01 8.43D-02. 48 vectors produced by pass 3 Test12= 1.30D-14 1.96D-09 XBig12= 1.10D-03 4.63D-03. 48 vectors produced by pass 4 Test12= 1.30D-14 1.96D-09 XBig12= 2.07D-06 2.21D-04. 39 vectors produced by pass 5 Test12= 1.30D-14 1.96D-09 XBig12= 3.07D-09 1.17D-05. 11 vectors produced by pass 6 Test12= 1.30D-14 1.96D-09 XBig12= 4.16D-12 3.38D-07. 3 vectors produced by pass 7 Test12= 1.30D-14 1.96D-09 XBig12= 6.03D-15 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 293 with 51 vectors. Isotropic polarizability for W= 0.000000 98.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18823 -10.18210 -10.17875 -10.17847 -10.17799 Alpha occ. eigenvalues -- -10.17771 -10.17758 -10.16982 -0.86810 -0.79740 Alpha occ. eigenvalues -- -0.75461 -0.73312 -0.63141 -0.61187 -0.56616 Alpha occ. eigenvalues -- -0.52149 -0.48171 -0.46277 -0.44683 -0.42798 Alpha occ. eigenvalues -- -0.42003 -0.38380 -0.37792 -0.35265 -0.34601 Alpha occ. eigenvalues -- -0.31004 -0.26240 -0.23484 Alpha virt. eigenvalues -- -0.04925 -0.01827 0.00249 0.01567 0.01726 Alpha virt. eigenvalues -- 0.03287 0.03681 0.03760 0.05323 0.05812 Alpha virt. eigenvalues -- 0.06585 0.06724 0.08048 0.08810 0.09964 Alpha virt. eigenvalues -- 0.10304 0.10767 0.11721 0.12492 0.13874 Alpha virt. eigenvalues -- 0.14076 0.14473 0.15097 0.16109 0.16680 Alpha virt. eigenvalues -- 0.16954 0.17201 0.17617 0.19506 0.19945 Alpha virt. eigenvalues -- 0.19994 0.20151 0.21085 0.21741 0.21879 Alpha virt. eigenvalues -- 0.22808 0.23240 0.23582 0.24385 0.25441 Alpha virt. eigenvalues -- 0.26418 0.26990 0.28802 0.29360 0.30903 Alpha virt. eigenvalues -- 0.32044 0.32213 0.33520 0.37026 0.40322 Alpha virt. eigenvalues -- 0.42926 0.46074 0.46783 0.48929 0.50035 Alpha virt. eigenvalues -- 0.51317 0.51585 0.52142 0.52575 0.52847 Alpha virt. eigenvalues -- 0.52973 0.53160 0.55631 0.55851 0.57201 Alpha virt. eigenvalues -- 0.57325 0.59992 0.61117 0.62312 0.63755 Alpha virt. eigenvalues -- 0.63791 0.64165 0.65651 0.65810 0.67337 Alpha virt. eigenvalues -- 0.69095 0.70185 0.70239 0.71338 0.73820 Alpha virt. eigenvalues -- 0.74783 0.76749 0.77873 0.78021 0.78172 Alpha virt. eigenvalues -- 0.79342 0.79620 0.80740 0.81076 0.83322 Alpha virt. eigenvalues -- 0.84212 0.84325 0.85266 0.86365 0.87192 Alpha virt. eigenvalues -- 0.89522 0.91441 0.96874 1.01796 1.04849 Alpha virt. eigenvalues -- 1.07060 1.08106 1.10854 1.13667 1.16051 Alpha virt. eigenvalues -- 1.16130 1.17359 1.22171 1.22213 1.24438 Alpha virt. eigenvalues -- 1.28070 1.29753 1.30720 1.31929 1.33390 Alpha virt. eigenvalues -- 1.34790 1.35915 1.36773 1.39451 1.44060 Alpha virt. eigenvalues -- 1.44752 1.48777 1.50678 1.52955 1.56649 Alpha virt. eigenvalues -- 1.58529 1.59633 1.61603 1.66891 1.69641 Alpha virt. eigenvalues -- 1.72434 1.75971 1.76163 1.78127 1.78186 Alpha virt. eigenvalues -- 1.90025 1.92423 1.95622 1.99764 2.06985 Alpha virt. eigenvalues -- 2.09058 2.14513 2.19082 2.21883 2.28547 Alpha virt. eigenvalues -- 2.30330 2.33115 2.34407 2.43362 2.49862 Alpha virt. eigenvalues -- 2.58958 2.63558 2.65738 2.66647 2.67134 Alpha virt. eigenvalues -- 2.71383 2.73318 2.74648 2.75193 2.77185 Alpha virt. eigenvalues -- 2.77941 2.81056 2.83880 2.83964 2.83969 Alpha virt. eigenvalues -- 2.86311 2.90795 2.93862 2.96709 3.02079 Alpha virt. eigenvalues -- 3.03954 3.08356 3.09422 3.09849 3.13003 Alpha virt. eigenvalues -- 3.16478 3.18643 3.19489 3.21830 3.25427 Alpha virt. eigenvalues -- 3.26991 3.29322 3.29363 3.29808 3.32519 Alpha virt. eigenvalues -- 3.33884 3.35420 3.36031 3.41062 3.44515 Alpha virt. eigenvalues -- 3.46286 3.47509 3.50122 3.50562 3.55713 Alpha virt. eigenvalues -- 3.57289 3.59481 3.59762 3.60862 3.62267 Alpha virt. eigenvalues -- 3.62658 3.65439 3.68289 3.68429 3.70810 Alpha virt. eigenvalues -- 3.74878 3.75372 3.76442 3.76877 3.83685 Alpha virt. eigenvalues -- 3.85896 3.87754 3.91978 3.93598 3.94582 Alpha virt. eigenvalues -- 3.97171 4.01350 4.09626 4.12779 4.17882 Alpha virt. eigenvalues -- 4.26149 4.54185 4.57088 4.65486 4.78782 Alpha virt. eigenvalues -- 4.82335 5.09330 5.29985 23.66659 23.85713 Alpha virt. eigenvalues -- 24.00140 24.03732 24.06584 24.12743 24.14957 Alpha virt. eigenvalues -- 24.21654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391015 0.312983 0.225408 -0.216545 0.275518 0.040415 2 C 0.312983 5.025451 0.308845 0.169172 -0.317263 0.176129 3 C 0.225408 0.308845 5.359857 0.182011 0.174415 -0.358283 4 C -0.216545 0.169172 0.182011 5.648337 0.300690 -0.067935 5 C 0.275518 -0.317263 0.174415 0.300690 5.457828 -0.203316 6 C 0.040415 0.176129 -0.358283 -0.067935 -0.203316 5.887567 7 H -0.046340 0.026294 -0.007575 0.002339 -0.101998 0.445813 8 C -0.123681 0.045658 -0.067527 -0.015154 -0.485052 0.435576 9 C -0.042663 0.008334 0.032270 0.162636 0.080961 -0.186204 10 H 0.000383 0.000095 0.000263 0.000302 0.019269 0.000776 11 H 0.003781 -0.002161 0.021693 0.019084 -0.056098 -0.014412 12 H 0.015653 -0.000724 -0.000251 -0.005746 -0.110140 0.009358 13 H -0.007069 0.022928 -0.057537 0.405409 -0.060287 0.021278 14 H 0.025046 -0.072413 0.420660 -0.061567 0.032886 -0.006919 15 H -0.079272 0.437255 -0.080040 0.032396 -0.006624 0.032232 16 H 0.409574 -0.064822 0.022577 -0.009565 0.019009 -0.042500 7 8 9 10 11 12 1 C -0.046340 -0.123681 -0.042663 0.000383 0.003781 0.015653 2 C 0.026294 0.045658 0.008334 0.000095 -0.002161 -0.000724 3 C -0.007575 -0.067527 0.032270 0.000263 0.021693 -0.000251 4 C 0.002339 -0.015154 0.162636 0.000302 0.019084 -0.005746 5 C -0.101998 -0.485052 0.080961 0.019269 -0.056098 -0.110140 6 C 0.445813 0.435576 -0.186204 0.000776 -0.014412 0.009358 7 H 0.589279 0.007361 0.001155 -0.000074 0.000073 0.007171 8 C 0.007361 5.631752 0.310337 -0.015459 0.011223 0.458757 9 C 0.001155 0.310337 5.254305 0.375590 0.371927 -0.055213 10 H -0.000074 -0.015459 0.375590 0.574574 -0.041733 -0.011796 11 H 0.000073 0.011223 0.371927 -0.041733 0.587569 0.008359 12 H 0.007171 0.458757 -0.055213 -0.011796 0.008359 0.605235 13 H -0.000477 -0.001296 0.000318 -0.000099 0.002889 -0.000103 14 H 0.000102 -0.002208 0.000133 -0.000002 0.000046 0.000028 15 H -0.000419 0.000386 -0.000149 0.000000 -0.000000 -0.000002 16 H -0.006375 0.001360 0.000230 -0.000001 0.000000 -0.000051 13 14 15 16 1 C -0.007069 0.025046 -0.079272 0.409574 2 C 0.022928 -0.072413 0.437255 -0.064822 3 C -0.057537 0.420660 -0.080040 0.022577 4 C 0.405409 -0.061567 0.032396 -0.009565 5 C -0.060287 0.032886 -0.006624 0.019009 6 C 0.021278 -0.006919 0.032232 -0.042500 7 H -0.000477 0.000102 -0.000419 -0.006375 8 C -0.001296 -0.002208 0.000386 0.001360 9 C 0.000318 0.000133 -0.000149 0.000230 10 H -0.000099 -0.000002 0.000000 -0.000001 11 H 0.002889 0.000046 -0.000000 0.000000 12 H -0.000103 0.000028 -0.000002 -0.000051 13 H 0.603855 -0.006806 -0.000436 0.000112 14 H -0.006806 0.593249 -0.005525 -0.000427 15 H -0.000436 -0.005525 0.591810 -0.005719 16 H 0.000112 -0.000427 -0.005719 0.592556 Mulliken charges: 1 1 C -0.184207 2 C -0.075761 3 C -0.176786 4 C -0.545863 5 C 0.980203 6 C -0.169573 7 H 0.083670 8 C -0.192033 9 C -0.313967 10 H 0.097911 11 H 0.087757 12 H 0.079463 13 H 0.077320 14 H 0.083716 15 H 0.084109 16 H 0.084042 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100165 2 C 0.008348 3 C -0.093070 4 C -0.468543 5 C 0.980203 6 C -0.085903 8 C -0.112570 9 C -0.128300 APT charges: 1 1 C -0.011891 2 C -0.059714 3 C -0.028255 4 C -0.064010 5 C 0.028329 6 C -0.056793 7 H 0.032205 8 C 0.127210 9 C -0.181596 10 H 0.035773 11 H 0.039446 12 H 0.012294 13 H 0.037326 14 H 0.027754 15 H 0.033295 16 H 0.028628 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016737 2 C -0.026418 3 C -0.000501 4 C -0.026684 5 C 0.028329 6 C -0.024588 8 C 0.139504 9 C -0.106378 Electronic spatial extent (au): = 988.9806 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0882 Y= -0.1930 Z= -0.0000 Tot= 0.2122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9138 YY= -43.4373 ZZ= -53.4586 XY= 0.2943 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6894 YY= 3.1659 ZZ= -6.8554 XY= 0.2943 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5708 YYY= -3.2181 ZZZ= -0.0000 XYY= 1.0600 XXY= -0.9078 XXZ= -0.0000 XZZ= 0.4054 YZZ= -0.7472 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.6326 YYYY= -822.8809 ZZZZ= -66.0039 XXXY= 110.8557 XXXZ= -0.0000 YYYX= 109.5597 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -207.3264 XXZZ= -94.7980 YYZZ= -182.1624 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 45.6626 N-N= 3.204661973278D+02 E-N=-1.358887778675D+03 KE= 3.083517755929D+02 Symmetry A' KE= 2.998627840267D+02 Symmetry A" KE= 8.488991566222D+00 Exact polarizability: 107.769 -19.625 130.862 -0.000 0.000 55.717 Approx polarizability: 182.420 -28.780 199.395 0.000 0.000 85.697 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0008 0.0003 3.0480 4.0447 9.4828 Low frequencies --- 35.2652 203.7024 235.9904 Diagonal vibrational polarizability: 0.5909214 1.1702615 8.5416703 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 A" A" A' Frequencies -- 35.1833 203.7023 235.9903 Red. masses -- 2.3690 2.3727 3.1225 Frc consts -- 0.0017 0.0580 0.1025 IR Inten -- 0.0010 2.1227 0.4816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.10 0.00 -0.00 0.00 0.02 0.07 0.00 2 6 -0.00 -0.00 0.09 0.00 -0.00 0.17 0.10 -0.02 -0.00 3 6 -0.00 0.00 -0.03 -0.00 0.00 0.03 0.06 -0.13 0.00 4 6 0.00 0.00 -0.13 0.00 0.00 -0.15 -0.08 -0.15 -0.00 5 6 0.00 -0.00 -0.10 0.00 -0.00 -0.14 -0.15 -0.06 -0.00 6 6 0.00 -0.00 -0.01 0.00 -0.00 -0.16 -0.12 0.02 0.00 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.21 -0.19 0.10 0.00 8 6 -0.00 -0.00 -0.16 -0.00 -0.00 0.15 -0.01 -0.03 -0.00 9 6 -0.00 0.00 0.23 -0.00 0.00 0.04 0.14 0.26 0.00 10 1 0.00 0.00 0.14 0.00 0.00 0.39 0.43 0.28 0.00 11 1 -0.00 0.00 0.66 -0.00 0.00 -0.39 -0.01 0.50 0.00 12 1 -0.00 0.00 -0.54 -0.00 -0.00 0.58 0.11 -0.20 -0.00 13 1 0.00 0.00 -0.26 0.00 0.00 -0.17 -0.11 -0.23 0.00 14 1 -0.00 0.00 -0.07 -0.00 0.00 0.10 0.14 -0.20 -0.00 15 1 -0.00 -0.00 0.16 -0.00 0.00 0.39 0.19 0.00 -0.00 16 1 0.00 -0.00 0.18 0.00 -0.00 0.05 0.05 0.17 0.00 4 5 6 A" A" A' Frequencies -- 410.7266 445.2769 449.0880 Red. masses -- 2.8070 2.3474 4.4385 Frc consts -- 0.2790 0.2742 0.5274 IR Inten -- 0.2863 10.1847 0.1175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.21 -0.00 0.00 -0.08 -0.00 -0.18 -0.00 2 6 -0.00 -0.00 -0.02 0.00 -0.00 0.17 0.01 -0.20 -0.00 3 6 0.00 0.00 -0.19 0.00 -0.00 -0.13 0.07 -0.04 0.00 4 6 0.00 0.00 0.21 0.00 -0.00 -0.03 0.18 0.00 0.00 5 6 0.00 -0.00 -0.03 -0.00 0.00 0.23 0.09 0.09 0.00 6 6 0.00 -0.00 -0.19 -0.00 0.00 -0.09 0.09 -0.10 0.00 7 1 0.00 -0.00 -0.41 -0.00 -0.00 -0.33 0.21 -0.24 0.00 8 6 -0.00 -0.00 -0.01 0.00 0.00 0.08 -0.21 0.14 -0.00 9 6 -0.00 0.00 0.01 0.00 0.00 -0.04 -0.20 0.26 -0.00 10 1 0.00 0.00 0.10 -0.00 -0.00 -0.50 -0.01 0.28 -0.00 11 1 -0.00 0.00 -0.07 0.00 -0.00 0.30 -0.31 0.43 -0.00 12 1 -0.00 0.00 0.03 0.00 0.00 -0.25 -0.26 0.22 0.00 13 1 0.00 0.00 0.52 0.00 -0.00 -0.26 0.17 0.00 -0.00 14 1 -0.00 0.00 -0.39 0.00 -0.00 -0.38 -0.04 0.07 0.00 15 1 -0.00 -0.00 -0.01 0.00 -0.00 0.32 -0.04 -0.21 0.00 16 1 0.00 -0.00 0.49 -0.00 0.00 -0.25 -0.00 -0.18 -0.00 7 8 9 A' A' A" Frequencies -- 563.2243 636.6649 653.9905 Red. masses -- 3.2089 6.4276 1.9768 Frc consts -- 0.5998 1.5350 0.4981 IR Inten -- 5.5381 0.0315 0.0074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.00 0.30 -0.20 -0.00 -0.00 0.00 -0.10 2 6 0.06 -0.16 -0.00 0.14 0.03 0.00 0.00 -0.00 0.13 3 6 0.09 -0.06 0.00 0.18 0.31 -0.00 0.00 -0.00 -0.09 4 6 0.01 -0.03 -0.00 -0.25 0.19 0.00 0.00 -0.00 0.09 5 6 -0.09 0.14 -0.00 -0.13 -0.03 0.00 -0.00 0.00 0.03 6 6 -0.17 -0.03 -0.00 -0.14 -0.28 0.00 -0.00 0.00 0.11 7 1 -0.11 -0.09 0.00 -0.25 -0.16 -0.00 -0.00 -0.00 -0.02 8 6 0.16 0.25 0.00 -0.03 -0.02 -0.00 0.00 0.00 -0.18 9 6 0.03 -0.03 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.03 10 1 -0.49 -0.07 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.69 11 1 0.30 -0.49 0.00 -0.05 0.03 -0.00 0.00 -0.00 -0.37 12 1 0.17 0.23 -0.00 -0.02 -0.03 0.00 0.00 0.00 0.20 13 1 -0.05 -0.24 0.00 -0.30 0.03 -0.00 -0.00 -0.00 0.00 14 1 0.05 -0.01 0.00 0.29 0.19 0.00 -0.00 0.00 -0.34 15 1 0.10 -0.15 -0.00 -0.29 -0.07 0.00 0.00 -0.00 0.10 16 1 -0.04 0.15 0.00 0.34 -0.05 0.00 -0.00 0.00 -0.37 10 11 12 A" A' A" Frequencies -- 706.2407 788.4543 793.6245 Red. masses -- 1.4011 3.9385 2.0360 Frc consts -- 0.4117 1.4426 0.7555 IR Inten -- 44.6114 0.0904 35.0335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.21 -0.05 0.00 -0.00 0.00 0.01 2 6 0.00 0.00 0.04 -0.03 0.16 0.00 0.00 -0.00 -0.13 3 6 -0.00 -0.00 -0.11 -0.17 -0.16 0.00 -0.00 -0.00 0.01 4 6 -0.00 -0.00 0.03 -0.17 -0.12 -0.00 0.00 0.00 -0.08 5 6 -0.00 -0.00 -0.07 0.02 -0.07 0.00 0.00 0.00 0.23 6 6 -0.00 0.00 0.04 0.17 -0.04 -0.00 -0.00 -0.00 -0.07 7 1 -0.00 -0.00 0.48 0.10 0.05 0.00 -0.00 -0.00 -0.10 8 6 0.00 0.00 0.03 0.05 0.21 -0.00 0.00 0.00 -0.11 9 6 0.00 0.00 -0.00 -0.05 0.10 0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 -0.17 -0.51 0.07 0.00 -0.00 -0.00 0.40 11 1 0.00 -0.00 0.08 0.16 -0.27 -0.00 0.00 -0.00 -0.17 12 1 0.00 0.00 -0.11 0.06 0.20 0.00 0.00 0.00 0.07 13 1 -0.00 -0.00 0.47 -0.16 -0.04 0.00 0.00 -0.00 -0.04 14 1 0.00 -0.00 0.26 0.03 -0.38 -0.00 -0.00 0.00 0.49 15 1 -0.00 0.00 0.57 -0.02 0.16 -0.00 0.00 -0.00 0.51 16 1 0.00 -0.00 0.26 0.14 -0.31 0.00 -0.00 0.00 0.46 13 14 15 A" A" A" Frequencies -- 847.9746 926.9952 932.8002 Red. masses -- 1.2569 1.4746 1.3617 Frc consts -- 0.5325 0.7466 0.6981 IR Inten -- 0.3824 1.5909 43.2077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.07 -0.00 0.00 0.01 -0.00 -0.00 0.00 2 6 -0.00 0.00 0.01 0.00 -0.00 0.10 -0.00 -0.00 0.01 3 6 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 -0.00 -0.01 4 6 0.00 -0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.09 -0.00 0.00 -0.01 6 6 0.00 -0.00 0.08 -0.00 0.00 -0.11 -0.00 0.00 -0.01 7 1 -0.00 0.00 -0.50 -0.00 -0.00 0.58 0.00 0.00 0.05 8 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 0.00 0.06 9 6 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.17 10 1 0.00 0.00 -0.05 0.00 -0.00 0.08 -0.00 -0.00 0.64 11 1 -0.00 0.00 0.01 -0.00 0.00 -0.13 0.00 -0.00 0.74 12 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.08 0.00 -0.00 0.03 13 1 0.00 0.00 0.53 0.00 0.00 0.52 0.00 0.00 0.03 14 1 0.00 -0.00 0.46 -0.00 0.00 -0.03 0.00 -0.00 0.05 15 1 -0.00 0.00 -0.03 -0.00 -0.00 -0.57 0.00 -0.00 -0.05 16 1 0.00 -0.00 -0.48 -0.00 0.00 -0.01 -0.00 0.00 -0.03 16 17 18 A" A" A' Frequencies -- 975.3730 992.6104 1017.7532 Red. masses -- 1.3762 1.2902 5.4651 Frc consts -- 0.7714 0.7490 3.3353 IR Inten -- 0.0104 0.1595 0.3906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 0.00 -0.00 0.08 0.02 -0.00 -0.00 2 6 0.00 -0.00 0.01 -0.00 0.00 -0.09 -0.10 0.35 0.00 3 6 0.00 0.00 0.09 0.00 0.00 0.09 -0.00 -0.01 -0.00 4 6 -0.00 -0.00 -0.09 -0.00 -0.00 -0.04 0.37 -0.09 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 -0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.03 -0.25 -0.24 0.00 7 1 0.00 -0.00 -0.46 0.00 -0.00 0.22 -0.31 -0.21 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.00 9 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.06 -0.00 10 1 -0.00 0.00 0.01 -0.00 -0.00 0.08 -0.26 0.04 0.00 11 1 0.00 -0.00 0.05 -0.00 0.00 -0.05 0.13 -0.17 -0.00 12 1 0.00 -0.00 0.01 -0.00 -0.00 -0.15 0.10 -0.17 -0.00 13 1 -0.00 -0.00 0.45 -0.00 -0.00 0.28 0.40 -0.02 -0.00 14 1 0.00 0.00 -0.50 0.00 -0.00 -0.53 0.00 0.01 0.00 15 1 -0.00 -0.00 -0.06 -0.00 -0.00 0.55 -0.13 0.36 -0.00 16 1 -0.00 -0.00 0.54 -0.00 -0.00 -0.48 0.00 -0.02 0.00 19 20 21 A" A' A' Frequencies -- 1024.9976 1043.4395 1056.8388 Red. masses -- 1.1306 2.1118 1.6430 Frc consts -- 0.6998 1.3547 1.0812 IR Inten -- 15.8706 5.6288 0.2107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.15 -0.01 -0.00 -0.11 -0.01 -0.00 2 6 -0.00 0.00 -0.01 -0.04 0.04 0.00 0.01 0.12 0.00 3 6 0.00 0.00 0.01 0.17 0.10 -0.00 0.07 -0.02 -0.00 4 6 0.00 -0.00 -0.01 -0.03 -0.04 0.00 -0.06 -0.03 -0.00 5 6 -0.00 -0.00 0.01 -0.02 -0.08 -0.00 0.03 0.05 0.00 6 6 -0.00 -0.00 -0.02 0.11 0.03 0.00 0.01 -0.07 -0.00 7 1 -0.00 0.00 0.10 0.22 -0.09 -0.00 0.21 -0.29 0.00 8 6 -0.00 -0.00 -0.10 -0.04 -0.05 0.00 0.04 0.06 -0.00 9 6 0.00 0.00 0.02 0.01 0.10 -0.00 -0.02 -0.09 0.00 10 1 -0.00 0.00 -0.34 -0.46 0.06 0.00 0.45 -0.05 -0.00 11 1 0.00 -0.00 0.40 0.25 -0.31 -0.00 -0.25 0.31 0.00 12 1 0.00 -0.00 0.82 0.13 -0.29 -0.00 -0.15 0.33 0.00 13 1 0.00 -0.00 0.09 -0.10 -0.31 -0.00 -0.11 -0.19 0.00 14 1 -0.00 0.00 -0.08 0.28 -0.01 0.00 0.32 -0.27 -0.00 15 1 -0.00 0.00 0.06 -0.16 0.03 -0.00 0.13 0.15 -0.00 16 1 -0.00 -0.00 -0.07 -0.24 -0.31 0.00 -0.16 -0.18 0.00 22 23 24 A' A' A' Frequencies -- 1111.1903 1183.6473 1206.0335 Red. masses -- 1.5970 1.1335 1.1722 Frc consts -- 1.1618 0.9356 1.0045 IR Inten -- 4.9562 0.2167 0.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.00 -0.01 -0.06 0.00 -0.03 -0.04 -0.00 2 6 0.09 -0.00 -0.00 0.07 0.02 -0.00 0.00 -0.01 0.00 3 6 -0.03 -0.03 0.00 -0.03 0.04 0.00 0.04 -0.02 -0.00 4 6 -0.06 0.09 -0.00 -0.00 -0.01 0.00 0.01 0.04 -0.00 5 6 0.06 -0.06 -0.00 -0.00 0.01 -0.00 0.02 -0.06 0.00 6 6 -0.01 -0.10 0.00 -0.01 0.01 0.00 -0.04 0.04 -0.00 7 1 0.21 -0.35 0.00 -0.13 0.13 0.00 -0.39 0.41 -0.00 8 6 -0.01 -0.03 0.00 -0.00 -0.01 0.00 0.01 0.02 -0.00 9 6 -0.01 0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.26 0.03 -0.00 0.00 0.00 -0.00 -0.03 -0.00 0.00 11 1 0.07 -0.10 0.00 0.01 -0.01 0.00 -0.03 0.04 -0.00 12 1 0.04 -0.10 -0.00 0.00 -0.02 -0.00 -0.03 0.09 -0.00 13 1 0.06 0.51 0.00 -0.04 -0.16 0.00 0.14 0.51 0.00 14 1 0.06 -0.14 -0.00 -0.31 0.33 -0.00 0.32 -0.32 -0.00 15 1 0.54 0.10 0.00 0.64 0.15 0.00 -0.03 -0.02 0.00 16 1 -0.01 0.32 -0.00 -0.15 -0.51 -0.00 -0.13 -0.38 0.00 25 26 27 A' A' A' Frequencies -- 1225.0709 1318.0476 1345.8264 Red. masses -- 2.4987 3.0606 1.7145 Frc consts -- 2.2095 3.1327 1.8296 IR Inten -- 1.7760 2.7677 0.6440 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.00 -0.04 -0.15 -0.00 0.02 0.07 0.00 2 6 -0.01 0.02 0.00 0.11 0.03 0.00 -0.10 -0.02 -0.00 3 6 -0.02 -0.11 -0.00 -0.12 0.08 -0.00 0.05 -0.06 0.00 4 6 0.03 0.10 -0.00 -0.05 -0.09 -0.00 0.02 0.10 -0.00 5 6 -0.13 0.26 0.00 0.23 0.12 0.00 -0.06 -0.02 -0.00 6 6 0.01 0.03 -0.00 -0.12 0.08 -0.00 0.06 -0.08 -0.00 7 1 0.27 -0.23 -0.00 -0.11 0.07 -0.00 -0.15 0.14 0.00 8 6 -0.07 -0.09 -0.00 -0.09 -0.11 -0.00 -0.08 -0.03 0.00 9 6 0.05 -0.02 0.00 0.09 0.06 0.00 0.10 0.02 -0.00 10 1 0.05 -0.03 0.00 -0.09 0.04 0.00 0.13 0.01 -0.00 11 1 0.15 -0.17 -0.00 0.31 -0.32 -0.00 0.30 -0.31 0.00 12 1 0.17 -0.46 0.00 -0.40 0.31 -0.00 -0.52 0.58 -0.00 13 1 0.03 0.14 -0.00 -0.10 -0.25 0.00 -0.07 -0.19 0.00 14 1 0.25 -0.41 0.00 0.25 -0.32 0.00 -0.01 0.01 -0.00 15 1 0.07 0.03 -0.00 -0.13 -0.03 0.00 0.20 0.05 0.00 16 1 -0.03 -0.43 0.00 0.08 0.27 0.00 0.00 0.01 -0.00 28 29 30 A' A' A' Frequencies -- 1367.3487 1456.4961 1487.5174 Red. masses -- 1.3302 1.3651 1.8852 Frc consts -- 1.4653 1.7062 2.4577 IR Inten -- 2.2019 5.5073 3.6032 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 -0.06 0.00 0.03 -0.13 -0.00 2 6 0.07 0.02 -0.00 -0.02 0.00 -0.00 -0.11 -0.01 0.00 3 6 0.02 0.01 -0.00 -0.01 0.06 0.00 -0.02 0.11 -0.00 4 6 -0.01 -0.08 0.00 0.02 -0.04 0.00 0.06 -0.07 -0.00 5 6 -0.07 -0.04 0.00 -0.02 -0.05 0.00 -0.13 -0.02 -0.00 6 6 -0.04 0.06 -0.00 0.03 0.02 -0.00 0.03 0.08 -0.00 7 1 0.35 -0.35 0.00 -0.00 0.06 0.00 0.17 -0.04 -0.00 8 6 -0.03 0.01 -0.00 -0.07 0.11 0.00 0.03 -0.02 -0.00 9 6 0.05 -0.01 -0.00 -0.03 -0.01 0.00 0.05 -0.02 0.00 10 1 0.08 -0.01 0.00 0.68 0.02 -0.00 -0.35 -0.04 0.00 11 1 0.13 -0.12 -0.00 0.26 -0.46 -0.00 -0.15 0.30 -0.00 12 1 -0.25 0.30 0.00 0.18 -0.24 -0.00 -0.15 0.22 0.00 13 1 0.16 0.50 -0.00 0.06 0.10 0.00 0.13 0.13 -0.00 14 1 -0.20 0.24 0.00 0.11 -0.07 -0.00 0.27 -0.18 0.00 15 1 -0.27 -0.06 -0.00 0.19 0.05 0.00 0.52 0.13 0.00 16 1 -0.07 -0.26 -0.00 0.07 0.23 -0.00 0.18 0.35 0.00 31 32 33 A' A' A' Frequencies -- 1532.0873 1614.5939 1640.0782 Red. masses -- 2.1610 4.8050 5.2907 Frc consts -- 2.9886 7.3803 8.3848 IR Inten -- 9.2696 3.2240 1.3379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 -0.00 -0.18 -0.08 0.00 -0.01 -0.28 -0.00 2 6 -0.01 0.10 0.00 0.33 0.07 -0.00 -0.01 0.14 0.00 3 6 0.13 -0.10 -0.00 -0.21 0.02 0.00 0.12 -0.25 -0.00 4 6 -0.08 -0.08 -0.00 0.14 0.12 0.00 0.01 0.30 -0.00 5 6 -0.01 0.14 -0.00 -0.24 -0.07 0.00 0.04 -0.21 -0.00 6 6 0.11 -0.06 -0.00 0.19 -0.08 0.00 -0.13 0.25 -0.00 7 1 -0.28 0.37 -0.00 -0.15 0.29 0.00 0.32 -0.22 -0.00 8 6 -0.01 -0.03 -0.00 -0.03 0.05 -0.00 -0.01 0.04 0.00 9 6 0.02 -0.01 0.00 0.07 -0.05 0.00 0.01 -0.01 0.00 10 1 -0.08 -0.02 0.00 -0.14 -0.06 -0.00 -0.00 -0.00 0.00 11 1 -0.01 0.05 -0.00 -0.07 0.20 0.00 -0.02 0.03 -0.00 12 1 0.01 -0.07 0.00 -0.05 0.06 0.00 0.02 -0.02 -0.00 13 1 0.05 0.44 0.00 0.02 -0.32 0.00 -0.19 -0.39 0.00 14 1 -0.32 0.39 -0.00 0.02 -0.24 -0.00 -0.30 0.18 0.00 15 1 -0.08 0.11 0.00 -0.50 -0.12 0.00 -0.06 0.14 0.00 16 1 0.07 0.43 0.00 -0.12 0.19 -0.00 0.16 0.30 -0.00 34 35 36 A' A' A' Frequencies -- 1684.6929 3127.5241 3142.1764 Red. masses -- 4.1544 1.0846 1.0632 Frc consts -- 6.9471 6.2505 6.1850 IR Inten -- 17.1747 12.4980 2.7980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.03 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 5 6 -0.11 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.03 0.03 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 7 1 0.03 0.03 0.00 -0.06 -0.06 0.00 0.01 0.01 -0.00 8 6 0.32 -0.23 -0.00 -0.07 -0.05 0.00 0.02 0.01 -0.00 9 6 -0.29 0.16 -0.00 -0.00 0.01 0.00 -0.06 0.02 0.00 10 1 0.38 0.24 0.00 0.01 -0.21 -0.00 0.03 -0.61 0.00 11 1 0.08 -0.53 0.00 0.07 0.05 -0.00 0.65 0.40 -0.00 12 1 -0.13 0.44 -0.00 0.79 0.56 0.00 -0.15 -0.11 0.00 13 1 0.04 0.03 -0.00 0.01 -0.00 0.00 -0.09 0.03 0.00 14 1 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.02 0.02 0.00 15 1 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 16 1 0.01 0.07 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 37 38 39 A' A' A' Frequencies -- 3155.4460 3162.1437 3171.7739 Red. masses -- 1.0863 1.0867 1.0903 Frc consts -- 6.3726 6.4019 6.4627 IR Inten -- 7.1747 0.0986 14.0341 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.05 0.02 0.00 2 6 -0.01 0.02 0.00 -0.01 0.04 0.00 0.01 -0.04 -0.00 3 6 -0.01 -0.01 -0.00 -0.04 -0.04 -0.00 -0.02 -0.02 0.00 4 6 0.01 -0.00 -0.00 0.03 -0.01 -0.00 0.03 -0.01 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.05 -0.04 -0.00 0.03 0.03 -0.00 -0.03 -0.02 0.00 7 1 0.56 0.52 -0.00 -0.31 -0.29 -0.00 0.29 0.27 0.00 8 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.06 -0.00 -0.00 0.04 -0.00 11 1 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 12 1 0.06 0.05 0.00 -0.02 -0.01 0.00 0.03 0.02 -0.00 13 1 -0.09 0.02 0.00 -0.35 0.10 -0.00 -0.39 0.11 -0.00 14 1 0.17 0.16 -0.00 0.51 0.48 0.00 0.25 0.23 0.00 15 1 0.07 -0.28 -0.00 0.10 -0.42 -0.00 -0.11 0.48 -0.00 16 1 -0.48 0.14 0.00 -0.01 0.01 0.00 0.54 -0.16 0.00 40 41 42 A' A' A' Frequencies -- 3180.4602 3188.0660 3221.2708 Red. masses -- 1.0928 1.0971 1.1154 Frc consts -- 6.5128 6.5700 6.8194 IR Inten -- 25.7480 10.2784 10.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.00 0.04 -0.01 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.03 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 -0.00 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 4 6 -0.06 0.02 -0.00 -0.04 0.01 -0.00 -0.01 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 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 7 1 0.14 0.13 -0.00 -0.10 -0.10 -0.00 0.01 0.01 -0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.04 -0.09 -0.00 10 1 0.01 -0.07 0.00 0.00 -0.04 0.00 -0.06 0.75 -0.00 11 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.55 0.32 0.00 12 1 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 0.09 0.06 0.00 13 1 0.67 -0.19 0.00 0.41 -0.12 0.00 0.06 -0.02 0.00 14 1 0.21 0.20 0.00 0.37 0.34 0.00 0.01 0.01 -0.00 15 1 0.07 -0.34 -0.00 -0.14 0.59 -0.00 0.00 -0.00 -0.00 16 1 0.48 -0.14 -0.00 -0.40 0.12 0.00 -0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 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 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 345.969387 1168.759835 1514.729222 X -0.389139 0.921179 0.000000 Y 0.921179 0.389139 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25035 0.07411 0.05718 Rotational constants (GHZ): 5.21648 1.54415 1.19146 Zero-point vibrational energy 348486.8 (Joules/Mol) 83.29034 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.62 293.08 339.54 590.94 640.65 (Kelvin) 646.14 810.35 916.02 940.95 1016.12 1134.41 1141.85 1220.05 1333.74 1342.09 1403.34 1428.14 1464.32 1474.74 1501.28 1520.56 1598.75 1703.00 1735.21 1762.60 1896.38 1936.34 1967.31 2095.57 2140.21 2204.33 2323.04 2359.71 2423.90 4499.81 4520.89 4539.98 4549.62 4563.48 4575.97 4586.92 4634.69 Zero-point correction= 0.132732 (Hartree/Particle) Thermal correction to Energy= 0.139544 Thermal correction to Enthalpy= 0.140488 Thermal correction to Gibbs Free Energy= 0.101065 Sum of electronic and zero-point Energies= -309.606547 Sum of electronic and thermal Energies= -309.599734 Sum of electronic and thermal Enthalpies= -309.598790 Sum of electronic and thermal Free Energies= -309.638213 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.565 26.154 82.973 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.906 Vibrational 85.788 20.193 15.230 Vibration 1 0.594 1.982 5.513 Vibration 2 0.639 1.835 2.099 Vibration 3 0.655 1.786 1.833 Vibration 4 0.775 1.447 0.924 Vibration 5 0.805 1.371 0.810 Vibration 6 0.808 1.363 0.799 Vibration 7 0.919 1.111 0.517 Q Log10(Q) Ln(Q) Total Bot 0.326003D-46 -46.486779 -107.039763 Total V=0 0.367678D+15 14.565468 33.538230 Vib (Bot) 0.278889D-59 -59.554569 -137.129463 Vib (Bot) 1 0.588280D+01 0.769584 1.772032 Vib (Bot) 2 0.977458D+00 -0.009902 -0.022799 Vib (Bot) 3 0.832391D+00 -0.079672 -0.183453 Vib (Bot) 4 0.430519D+00 -0.366007 -0.842763 Vib (Bot) 5 0.386597D+00 -0.412742 -0.950373 Vib (Bot) 6 0.382139D+00 -0.417779 -0.961972 Vib (Bot) 7 0.275084D+00 -0.560535 -1.290680 Vib (V=0) 0.314541D+02 1.497678 3.448530 Vib (V=0) 1 0.640401D+01 0.806452 1.856924 Vib (V=0) 2 0.159792D+01 0.203555 0.468702 Vib (V=0) 3 0.147102D+01 0.167618 0.385954 Vib (V=0) 4 0.115981D+01 0.064386 0.148255 Vib (V=0) 5 0.113203D+01 0.053856 0.124009 Vib (V=0) 6 0.112931D+01 0.052813 0.121606 Vib (V=0) 7 0.107068D+01 0.029658 0.068290 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417250D+08 7.620396 17.546610 Rotational 0.280153D+06 5.447395 12.543090 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055119 0.000000000 0.000085148 2 6 -0.000056908 0.000000000 -0.000066762 3 6 0.000079220 -0.000000000 -0.000008542 4 6 0.000007042 0.000000000 0.000078427 5 6 -0.000091173 0.000000000 -0.000058221 6 6 0.000123242 -0.000000000 -0.000006747 7 1 -0.000000461 0.000000000 0.000000637 8 6 -0.000059686 0.000000000 -0.000046943 9 6 0.000018557 0.000000000 0.000053440 10 1 0.000004249 -0.000000000 -0.000000806 11 1 0.000025621 -0.000000000 -0.000019293 12 1 0.000019784 -0.000000000 0.000020227 13 1 -0.000002419 -0.000000000 -0.000018773 14 1 -0.000006243 0.000000000 -0.000003527 15 1 -0.000001034 -0.000000000 -0.000005235 16 1 -0.000004673 0.000000000 -0.000003030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123242 RMS 0.000037847 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067539 RMS 0.000019118 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. ITU= 0 Eigenvalues --- 0.00052 0.01570 0.01673 0.01749 0.02192 Eigenvalues --- 0.02273 0.02342 0.02462 0.02631 0.02760 Eigenvalues --- 0.02846 0.02931 0.03842 0.10506 0.10931 Eigenvalues --- 0.11228 0.11676 0.11941 0.12366 0.12808 Eigenvalues --- 0.13641 0.17664 0.19431 0.19594 0.19917 Eigenvalues --- 0.22043 0.28382 0.32764 0.34743 0.35214 Eigenvalues --- 0.35474 0.35521 0.35591 0.35737 0.35966 Eigenvalues --- 0.36443 0.40858 0.41584 0.45441 0.45913 Eigenvalues --- 0.50351 0.60255 Angle between quadratic step and forces= 28.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011599 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62625 -0.00005 0.00000 -0.00019 -0.00019 2.62605 R2 2.62680 0.00007 0.00000 0.00024 0.00024 2.62704 R3 2.04779 0.00001 0.00000 0.00002 0.00002 2.04781 R4 2.63411 0.00006 0.00000 0.00022 0.00022 2.63433 R5 2.04736 -0.00000 0.00000 -0.00001 -0.00001 2.04735 R6 2.62037 -0.00003 0.00000 -0.00015 -0.00015 2.62022 R7 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R8 2.64998 0.00003 0.00000 0.00016 0.00016 2.65014 R9 2.04670 -0.00001 0.00000 -0.00005 -0.00005 2.04665 R10 2.64661 -0.00007 0.00000 -0.00026 -0.00026 2.64635 R11 2.77798 0.00000 0.00000 0.00000 0.00000 2.77799 R12 2.04970 -0.00000 0.00000 -0.00001 -0.00001 2.04969 R13 2.51970 0.00006 0.00000 0.00010 0.00010 2.51980 R14 2.05462 -0.00002 0.00000 -0.00006 -0.00006 2.05455 R15 2.04553 0.00000 0.00000 0.00002 0.00002 2.04556 R16 2.04756 -0.00001 0.00000 -0.00005 -0.00005 2.04751 A1 2.09485 -0.00000 0.00000 -0.00001 -0.00001 2.09484 A2 2.09713 0.00000 0.00000 0.00004 0.00004 2.09717 A3 2.09120 0.00000 0.00000 -0.00003 -0.00003 2.09117 A4 2.08479 -0.00001 0.00000 -0.00001 -0.00001 2.08478 A5 2.10019 -0.00000 0.00000 0.00002 0.00002 2.10021 A6 2.09821 0.00001 0.00000 -0.00001 -0.00001 2.09820 A7 2.10179 0.00001 0.00000 0.00005 0.00005 2.10183 A8 2.09307 -0.00001 0.00000 -0.00012 -0.00012 2.09295 A9 2.08833 0.00000 0.00000 0.00007 0.00007 2.08841 A10 2.11006 -0.00002 0.00000 -0.00011 -0.00011 2.10996 A11 2.08000 0.00002 0.00000 0.00022 0.00022 2.08022 A12 2.09312 -0.00001 0.00000 -0.00011 -0.00011 2.09301 A13 2.05819 0.00002 0.00000 0.00012 0.00012 2.05831 A14 2.15033 -0.00002 0.00000 -0.00018 -0.00018 2.15015 A15 2.07467 0.00000 0.00000 0.00006 0.00006 2.07473 A16 2.11669 -0.00000 0.00000 -0.00004 -0.00004 2.11665 A17 2.08825 0.00000 0.00000 -0.00003 -0.00003 2.08822 A18 2.07825 0.00000 0.00000 0.00007 0.00007 2.07832 A19 2.22782 0.00001 0.00000 0.00006 0.00006 2.22789 A20 1.99763 0.00001 0.00000 0.00015 0.00015 1.99778 A21 2.05773 -0.00002 0.00000 -0.00021 -0.00021 2.05752 A22 2.10732 -0.00002 0.00000 -0.00017 -0.00017 2.10715 A23 2.14334 0.00004 0.00000 0.00036 0.00036 2.14369 A24 2.03252 -0.00002 0.00000 -0.00019 -0.00019 2.03234 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-5.909164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.39 -DE/DX = 0.0001 ! ! R3 R(1,16) 1.0836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3939 -DE/DX = 0.0001 ! ! R5 R(2,15) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0838 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4023 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4005 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.47 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0847 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3334 -DE/DX = 0.0001 ! ! R14 R(8,12) 1.0873 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0824 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.026 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1569 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.8171 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4497 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.332 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.2183 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4236 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.9238 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.6526 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8978 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.1754 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.9268 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.9255 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.2046 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.8699 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.2774 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6478 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0749 -DE/DX = 0.0 ! ! A19 A(5,8,9) 127.6448 -DE/DX = 0.0 ! ! A20 A(5,8,12) 114.456 -DE/DX = 0.0 ! ! A21 A(9,8,12) 117.8992 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.7408 -DE/DX = 0.0 ! ! A23 A(8,9,11) 122.8041 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.4551 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,11) 0.0 -DE/DX = 0.0 ! ! D31 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(12,8,9,11) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.834863D-01 0.212201D+00 0.707826D+00 x -0.799203D-01 -0.203137D+00 -0.677592D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.241394D-01 0.613563D-01 0.204663D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.981159D+02 0.145393D+02 0.161771D+02 aniso 0.748346D+02 0.110893D+02 0.123386D+02 xx 0.140245D+03 0.207821D+02 0.231233D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.557165D+02 0.825634D+01 0.918642D+01 zx -0.896792D+01 -0.132891D+01 -0.147861D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.983862D+02 0.145793D+02 0.162217D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02316528 0.00000000 -0.08671525 6 2.50752087 0.00000000 0.76483694 6 4.47637885 0.00000000 -0.98506168 6 3.96711174 0.00000000 -3.55546389 6 1.47209291 0.00000000 -4.44837027 6 -0.48282414 0.00000000 -2.66432312 1 -2.42612677 0.00000000 -3.31611699 6 0.82294817 0.00000000 -7.14944577 6 2.40323341 0.00000000 -9.11199669 1 1.68963309 0.00000000 -11.02902085 1 4.43943382 0.00000000 -8.89663138 1 -1.19431221 0.00000000 -7.53946173 1 5.52616257 0.00000000 -4.88148249 1 6.41921258 0.00000000 -0.33703929 1 2.91261665 0.00000000 2.77172031 1 -1.52412246 0.00000000 1.25468197 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.834863D-01 0.212201D+00 0.707826D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.834863D-01 0.212201D+00 0.707826D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.981159D+02 0.145393D+02 0.161771D+02 aniso 0.748346D+02 0.110893D+02 0.123386D+02 xx 0.969212D+02 0.143622D+02 0.159801D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.557165D+02 0.825634D+01 0.918642D+01 zx -0.411774D+01 -0.610186D+00 -0.678924D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.141710D+03 0.209992D+02 0.233648D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C8H8\BESSELMAN\05-Apr-2 024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C8H8 styrene Cs\\0,1\C,0.0474721519,0.,-0.0015331684\C,-0. 0037766015,0.,1.3872706853\C,1.1839268078,0.,2.116894997\C,2.408103879 6,0.,1.4656223337\C,2.47867003,0.,0.0650892523\C,1.2758009312,0.,-0.65 2247956\H,1.3086425644,0.,-1.7364039231\C,3.7476404394,0.,-0.677035785 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A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 24 minutes 39.9 seconds. Elapsed time: 0 days 0 hours 24 minutes 45.3 seconds. File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 12:48:59 2024.