Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199556/Gau-600682.inp" -scrdir="/scratch/webmo-1704971/199556/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 600683. 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 18-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; --------------------- C8H6 phenyl acetylene --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -0.00634 -1.42449 0. C 1.22413 -2.14222 0. C 2.46094 -1.43547 0. C 2.46728 -0.01099 0. C 1.23681 0.70675 0. H 1.24167 1.79674 0. C 3.80438 0.75307 0. C 4.84731 1.34903 0. H 5.7937 1.88982 0. H 3.40247 -1.98467 0. H 1.21927 -3.23221 0. H -0.95273 -1.96528 0. H -0.94153 0.5492 0. 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(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,13) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,12) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 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) 1.2012 estimate D2E/DX2 ! ! R14 R(9,10) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 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 L(5,8,9,7,-1) 180.0 estimate D2E/DX2 ! ! A20 L(8,9,10,7,-1) 180.0 estimate D2E/DX2 ! ! A21 L(5,8,9,7,-2) 180.0 estimate D2E/DX2 ! ! A22 L(8,9,10,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 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(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 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 ! -------------------------------------------------------------------------------- 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= 70 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 -0.006343 -1.424486 0.000000 3 6 0 1.224127 -2.142222 0.000000 4 6 0 2.460939 -1.435472 0.000000 5 6 0 2.467282 -0.010986 0.000000 6 6 0 1.236812 0.706750 0.000000 7 1 0 1.241666 1.796739 0.000000 8 6 0 3.804376 0.753068 0.000000 9 6 0 4.847310 1.349030 0.000000 10 1 0 5.793695 1.889821 0.000000 11 1 0 3.402471 -1.984670 0.000000 12 1 0 1.219273 -3.232211 0.000000 13 1 0 -0.952728 -1.965277 0.000000 14 1 0 -0.941532 0.549198 0.000000 --------------------------------------------------------------------- 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 5.031530 5.590200 5.031530 3.667181 2.741200 10 H 6.094122 6.680200 6.094122 4.707955 3.831200 11 H 3.939000 3.454536 2.184034 1.090000 2.184034 12 H 3.454536 2.184034 1.090000 2.184034 3.454536 13 H 2.184034 1.090000 2.184034 3.454536 3.939000 14 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 3.667181 3.633334 1.201200 0.000000 10 H 4.707955 4.552981 2.291200 1.090000 0.000000 11 H 3.454536 4.355242 2.767081 3.633334 4.552981 12 H 3.939000 5.029000 4.750285 5.843836 6.867354 13 H 3.454536 4.355242 5.479000 6.680200 7.770200 14 H 2.184034 2.514500 4.750285 5.843836 6.867354 11 12 13 14 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 5.029000 4.355242 2.514500 0.000000 Stoichiometry C8H6 Framework group C2V[C2(HCCCCH),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.233653 -1.555257 2 6 0 0.000000 0.000000 -2.267507 3 6 0 -0.000000 -1.233653 -1.555257 4 6 0 0.000000 -1.233653 -0.130757 5 6 0 0.000000 -0.000000 0.581493 6 6 0 0.000000 1.233653 -0.130757 7 1 0 -0.000000 2.177621 0.414243 8 6 0 0.000000 -0.000000 2.121493 9 6 0 0.000000 -0.000000 3.322693 10 1 0 0.000000 -0.000000 4.412693 11 1 0 -0.000000 -2.177621 0.414243 12 1 0 0.000000 -2.177621 -2.100257 13 1 0 0.000000 0.000000 -3.357507 14 1 0 0.000000 2.177621 -2.100257 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832512 1.4403120 1.1406832 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 44 symmetry adapted cartesian basis functions of B1 symmetry. There are 78 symmetry adapted cartesian basis functions of B2 symmetry. There are 108 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 74 symmetry adapted basis functions of B2 symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 292.0088433420 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 252 RedAO= T EigKep= 3.94D-06 NBF= 108 26 44 74 NBsUse= 251 1.00D-06 EigRej= 3.77D-07 NBFU= 107 26 44 74 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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -308.472707556 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.22679 -10.19798 -10.19796 -10.19614 -10.19593 Alpha occ. eigenvalues -- -10.19543 -10.18787 -10.17437 -0.86063 -0.77958 Alpha occ. eigenvalues -- -0.75478 -0.73674 -0.62311 -0.61748 -0.54964 Alpha occ. eigenvalues -- -0.51903 -0.48485 -0.46213 -0.44395 -0.43451 Alpha occ. eigenvalues -- -0.38162 -0.37004 -0.36480 -0.31320 -0.29081 Alpha occ. eigenvalues -- -0.26578 -0.24985 Alpha virt. eigenvalues -- -0.04687 -0.03276 0.00017 0.01826 0.01909 Alpha virt. eigenvalues -- 0.02716 0.03113 0.04486 0.04589 0.05044 Alpha virt. eigenvalues -- 0.05399 0.06298 0.08328 0.08708 0.08863 Alpha virt. eigenvalues -- 0.09049 0.10472 0.12021 0.12094 0.13547 Alpha virt. eigenvalues -- 0.13559 0.13657 0.14044 0.15557 0.15833 Alpha virt. eigenvalues -- 0.16192 0.17548 0.18400 0.18468 0.19400 Alpha virt. eigenvalues -- 0.19689 0.19869 0.20062 0.21312 0.22007 Alpha virt. eigenvalues -- 0.22361 0.22991 0.23077 0.24049 0.25874 Alpha virt. eigenvalues -- 0.27355 0.28149 0.29725 0.30247 0.30442 Alpha virt. eigenvalues -- 0.31938 0.34630 0.38285 0.40909 0.46912 Alpha virt. eigenvalues -- 0.47363 0.48737 0.50069 0.50478 0.51622 Alpha virt. eigenvalues -- 0.52706 0.52925 0.53300 0.54218 0.54468 Alpha virt. eigenvalues -- 0.56273 0.56620 0.57812 0.60001 0.61085 Alpha virt. eigenvalues -- 0.61328 0.61905 0.63052 0.64562 0.64844 Alpha virt. eigenvalues -- 0.66424 0.66698 0.68042 0.69056 0.69583 Alpha virt. eigenvalues -- 0.70192 0.71671 0.74333 0.74608 0.75068 Alpha virt. eigenvalues -- 0.76172 0.77464 0.78418 0.79200 0.79300 Alpha virt. eigenvalues -- 0.80923 0.82335 0.82473 0.82816 0.85344 Alpha virt. eigenvalues -- 0.88858 0.91084 0.94993 0.95537 0.98226 Alpha virt. eigenvalues -- 0.99082 1.01586 1.07486 1.09796 1.11697 Alpha virt. eigenvalues -- 1.11990 1.12962 1.13904 1.20972 1.22746 Alpha virt. eigenvalues -- 1.23993 1.24649 1.26683 1.27640 1.29719 Alpha virt. eigenvalues -- 1.30736 1.31609 1.32950 1.36718 1.46086 Alpha virt. eigenvalues -- 1.46229 1.47639 1.50645 1.51742 1.52545 Alpha virt. eigenvalues -- 1.57365 1.58164 1.59127 1.61231 1.67071 Alpha virt. eigenvalues -- 1.72840 1.75411 1.78485 1.88654 1.91861 Alpha virt. eigenvalues -- 1.96399 2.03636 2.05774 2.05790 2.16382 Alpha virt. eigenvalues -- 2.19182 2.20745 2.29091 2.29543 2.43860 Alpha virt. eigenvalues -- 2.55876 2.61402 2.61598 2.62309 2.63637 Alpha virt. eigenvalues -- 2.69758 2.72858 2.73879 2.74427 2.74728 Alpha virt. eigenvalues -- 2.79983 2.81535 2.81809 2.83934 2.85455 Alpha virt. eigenvalues -- 2.91927 2.94428 2.96213 2.98308 2.98558 Alpha virt. eigenvalues -- 3.03674 3.05918 3.07735 3.08920 3.15069 Alpha virt. eigenvalues -- 3.16010 3.17887 3.20989 3.22506 3.22810 Alpha virt. eigenvalues -- 3.24673 3.27085 3.30217 3.31055 3.31145 Alpha virt. eigenvalues -- 3.31222 3.34226 3.37700 3.37921 3.42470 Alpha virt. eigenvalues -- 3.43806 3.44502 3.46370 3.50286 3.53872 Alpha virt. eigenvalues -- 3.54404 3.55438 3.56758 3.57722 3.57768 Alpha virt. eigenvalues -- 3.60417 3.61163 3.68691 3.69271 3.69621 Alpha virt. eigenvalues -- 3.72341 3.72739 3.76252 3.76381 3.84277 Alpha virt. eigenvalues -- 3.88037 3.90103 3.90241 3.91069 3.91525 Alpha virt. eigenvalues -- 4.00324 4.05660 4.10358 4.17850 4.44533 Alpha virt. eigenvalues -- 4.46044 4.55450 4.73398 4.73580 4.79999 Alpha virt. eigenvalues -- 5.15668 23.50128 23.70402 23.90483 23.93664 Alpha virt. eigenvalues -- 24.02239 24.04206 24.06038 24.73387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.417602 0.367077 0.100087 -0.131079 0.098827 -0.063586 2 C 0.367077 5.012922 0.367077 0.136796 -0.248912 0.136796 3 C 0.100087 0.367077 5.417602 -0.063586 0.098827 -0.131079 4 C -0.131079 0.136796 -0.063586 5.953788 0.365915 -0.207982 5 C 0.098827 -0.248912 0.098827 0.365915 4.738853 0.365915 6 C -0.063586 0.136796 -0.131079 -0.207982 0.365915 5.953788 7 H -0.077461 0.020612 -0.004053 0.005748 -0.070355 0.459884 8 C -0.050635 0.004532 -0.050635 0.077930 0.136449 0.077930 9 C 0.067906 -0.021526 0.067906 -0.128732 0.021299 -0.128732 10 H 0.001040 -0.000235 0.001040 -0.002029 0.011573 -0.002029 11 H -0.004053 0.020612 -0.077461 0.459884 -0.070355 0.005748 12 H 0.023370 -0.062246 0.417903 -0.053700 0.019017 -0.010482 13 H -0.061419 0.422504 -0.061419 0.017498 0.000657 0.017498 14 H 0.417903 -0.062246 0.023370 -0.010482 0.019017 -0.053700 7 8 9 10 11 12 1 C -0.077461 -0.050635 0.067906 0.001040 -0.004053 0.023370 2 C 0.020612 0.004532 -0.021526 -0.000235 0.020612 -0.062246 3 C -0.004053 -0.050635 0.067906 0.001040 -0.077461 0.417903 4 C 0.005748 0.077930 -0.128732 -0.002029 0.459884 -0.053700 5 C -0.070355 0.136449 0.021299 0.011573 -0.070355 0.019017 6 C 0.459884 0.077930 -0.128732 -0.002029 0.005748 -0.010482 7 H 0.558711 0.011897 -0.007656 -0.000009 -0.000353 0.000075 8 C 0.011897 5.339411 0.394042 -0.113630 0.011897 0.002709 9 C -0.007656 0.394042 5.436306 0.487286 -0.007656 0.000413 10 H -0.000009 -0.113630 0.487286 0.465027 -0.000009 -0.000000 11 H -0.000353 0.011897 -0.007656 -0.000009 0.558711 -0.005311 12 H 0.000075 0.002709 0.000413 -0.000000 -0.005311 0.576737 13 H -0.000342 -0.000244 0.000013 0.000000 -0.000342 -0.004735 14 H -0.005311 0.002709 0.000413 -0.000000 0.000075 -0.000376 13 14 1 C -0.061419 0.417903 2 C 0.422504 -0.062246 3 C -0.061419 0.023370 4 C 0.017498 -0.010482 5 C 0.000657 0.019017 6 C 0.017498 -0.053700 7 H -0.000342 -0.005311 8 C -0.000244 0.002709 9 C 0.000013 0.000413 10 H 0.000000 -0.000000 11 H -0.000342 0.000075 12 H -0.004735 -0.000376 13 H 0.580285 -0.004735 14 H -0.004735 0.576737 Mulliken charges: 1 1 C -0.105577 2 C -0.093765 3 C -0.105577 4 C -0.419969 5 C 0.513273 6 C -0.419969 7 H 0.108614 8 C 0.155636 9 C -0.181281 10 H 0.151976 11 H 0.108614 12 H 0.096624 13 H 0.094779 14 H 0.096624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008953 2 C 0.001013 3 C -0.008953 4 C -0.311355 5 C 0.513273 6 C -0.311355 8 C 0.155636 9 C -0.029305 Electronic spatial extent (au): = 994.5332 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.7896 Tot= 0.7896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0303 YY= -42.6414 ZZ= -38.5611 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6194 YY= 1.7696 ZZ= 5.8498 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 20.5458 XYY= -0.0000 XXY= -0.0000 XXZ= -0.9051 XZZ= 0.0000 YZZ= -0.0000 YYZ= -8.6951 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.3549 YYYY= -292.5789 ZZZZ= -773.6895 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -71.7299 XXZZ= -208.3460 YYZZ= -227.9819 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.920088433420D+02 E-N=-1.298749345448D+03 KE= 3.064103267605D+02 Symmetry A1 KE= 2.174216371232D+02 Symmetry A2 KE= 2.220839418705D+00 Symmetry B1 KE= 6.394439823774D+00 Symmetry B2 KE= 8.037341039480D+01 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 0.022752726 -0.012648553 -0.000000000 2 6 0.020020905 0.011440517 0.000000000 3 6 0.000654169 0.026023922 -0.000000000 4 6 -0.019995550 0.005537716 0.000000000 5 6 0.027197274 0.015541299 -0.000000000 6 6 -0.005380631 -0.020038391 0.000000000 7 1 0.000854591 -0.005625975 -0.000000000 8 6 -0.050175367 -0.028671638 0.000000000 9 6 0.015657068 0.008946896 0.000000000 10 1 -0.016773651 -0.009584943 0.000000000 11 1 -0.004413125 0.003592527 -0.000000000 12 1 0.000592542 0.005153706 0.000000000 13 1 0.004268102 0.002438916 -0.000000000 14 1 0.004740945 -0.002105999 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.050175367 RMS 0.013723518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059075560 RMS 0.012129928 Search for a local minimum. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00235 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04718 0.04718 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23483 0.25000 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 1.04222 RFO step: Lambda=-2.36390522D-02 EMin= 2.34830133D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06462360 RMS(Int)= 0.00004358 Iteration 2 RMS(Cart)= 0.00004677 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000868 ClnCor: largest displacement from symmetrization is 1.45D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02828 0.00000 -0.06431 -0.06430 2.62761 R2 2.69191 -0.03054 0.00000 -0.06916 -0.06916 2.62275 R3 2.05980 -0.00516 0.00000 -0.01387 -0.01387 2.04593 R4 2.69191 -0.02828 0.00000 -0.06431 -0.06430 2.62761 R5 2.05980 -0.00492 0.00000 -0.01322 -0.01322 2.04658 R6 2.69191 -0.03054 0.00000 -0.06916 -0.06916 2.62275 R7 2.05980 -0.00516 0.00000 -0.01387 -0.01387 2.04593 R8 2.69191 -0.02591 0.00000 -0.05842 -0.05843 2.63348 R9 2.05980 -0.00562 0.00000 -0.01512 -0.01512 2.04468 R10 2.69191 -0.02591 0.00000 -0.05842 -0.05843 2.63348 R11 2.91018 -0.05908 0.00000 -0.19129 -0.19129 2.71889 R12 2.05980 -0.00562 0.00000 -0.01512 -0.01512 2.04468 R13 2.26994 -0.00129 0.00000 -0.00121 -0.00121 2.26873 R14 2.05980 -0.01932 0.00000 -0.05197 -0.05197 2.00784 A1 2.09440 0.00088 0.00000 0.00322 0.00323 2.09763 A2 2.09440 0.00014 0.00000 0.00159 0.00158 2.09597 A3 2.09440 -0.00103 0.00000 -0.00480 -0.00481 2.08958 A4 2.09440 0.00018 0.00000 -0.00018 -0.00016 2.09424 A5 2.09440 -0.00009 0.00000 0.00009 0.00008 2.09447 A6 2.09440 -0.00009 0.00000 0.00009 0.00008 2.09447 A7 2.09440 0.00088 0.00000 0.00322 0.00323 2.09763 A8 2.09440 0.00014 0.00000 0.00159 0.00158 2.09597 A9 2.09440 -0.00103 0.00000 -0.00480 -0.00481 2.08958 A10 2.09440 -0.00148 0.00000 -0.00549 -0.00550 2.08889 A11 2.09440 0.00165 0.00000 0.00768 0.00768 2.10208 A12 2.09440 -0.00016 0.00000 -0.00219 -0.00218 2.09221 A13 2.09440 0.00102 0.00000 0.00473 0.00470 2.09909 A14 2.09440 -0.00051 0.00000 -0.00236 -0.00235 2.09205 A15 2.09440 -0.00051 0.00000 -0.00236 -0.00235 2.09205 A16 2.09440 -0.00148 0.00000 -0.00549 -0.00550 2.08889 A17 2.09440 0.00165 0.00000 0.00768 0.00768 2.10208 A18 2.09440 -0.00016 0.00000 -0.00219 -0.00218 2.09221 A19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 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 Item Value Threshold Converged? Maximum Force 0.059076 0.000450 NO RMS Force 0.012130 0.000300 NO Maximum Displacement 0.226543 0.001800 NO RMS Displacement 0.064604 0.001200 NO Predicted change in Energy=-1.259102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054756 -0.002713 -0.000000 2 6 0 0.048456 -1.393172 -0.000000 3 6 0 1.249589 -2.093670 0.000000 4 6 0 2.456789 -1.408882 -0.000000 5 6 0 2.459720 -0.015307 0.000000 6 6 0 1.257613 0.689675 -0.000000 7 1 0 1.267334 1.771629 0.000000 8 6 0 3.708925 0.698525 0.000000 9 6 0 4.751305 1.294170 0.000000 10 1 0 5.673814 1.821318 0.000000 11 1 0 3.393869 -1.949807 0.000000 12 1 0 1.246562 -3.176326 -0.000000 13 1 0 -0.891853 -1.930492 -0.000000 14 1 0 -0.879531 0.544336 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390474 0.000000 3 C 2.408263 1.390474 0.000000 4 C 2.783357 2.408384 1.387900 0.000000 5 C 2.404997 2.777175 2.404997 1.393578 0.000000 6 C 1.387900 2.408384 2.783357 2.417016 1.393578 7 H 2.149101 3.391405 3.865340 3.395653 2.148238 8 C 3.720845 4.215949 3.720845 2.451328 1.438774 9 C 4.872317 5.416511 4.872317 3.545602 2.639336 10 H 5.907698 6.479012 5.907698 4.558886 3.701836 11 H 3.865340 3.391405 2.149101 1.081997 2.148238 12 H 3.390018 2.148277 1.082660 2.142080 3.385822 13 H 2.147650 1.083003 2.147650 3.389024 3.860178 14 H 1.082660 2.148277 3.390018 3.866018 3.385822 6 7 8 9 10 6 C 0.000000 7 H 1.081997 0.000000 8 C 2.451328 2.667006 0.000000 9 C 3.545602 3.516535 1.200562 0.000000 10 H 4.558886 4.406760 2.263062 1.062501 0.000000 11 H 3.395653 4.286169 2.667006 3.516535 4.406760 12 H 3.866018 4.947999 4.591046 5.680542 6.676602 13 H 3.389024 4.285766 5.298952 6.499513 7.562014 14 H 2.142080 2.472909 4.591046 5.680542 6.676602 11 12 13 14 11 H 0.000000 12 H 2.472909 0.000000 13 H 4.285766 2.474858 0.000000 14 H 4.947999 4.285276 2.474858 0.000000 Stoichiometry C8H6 Framework group C2V[C2(HCCCCH),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.204131 -1.504012 2 6 0 0.000000 -0.000000 -2.199343 3 6 0 -0.000000 -1.204131 -1.504012 4 6 0 -0.000000 -1.208508 -0.116119 5 6 0 -0.000000 0.000000 0.577832 6 6 0 0.000000 1.208508 -0.116119 7 1 0 0.000000 2.143084 0.429120 8 6 0 -0.000000 0.000000 2.016606 9 6 0 -0.000000 0.000000 3.217168 10 1 0 -0.000000 0.000000 4.279669 11 1 0 -0.000000 -2.143084 0.429120 12 1 0 0.000000 -2.142638 -2.043788 13 1 0 0.000000 0.000000 -3.282346 14 1 0 0.000000 2.142638 -2.043788 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7194597 1.5420736 1.2145958 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 44 symmetry adapted cartesian basis functions of B1 symmetry. There are 78 symmetry adapted cartesian basis functions of B2 symmetry. There are 108 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 74 symmetry adapted basis functions of B2 symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.8483572740 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 252 RedAO= T EigKep= 3.12D-06 NBF= 108 26 44 74 NBsUse= 251 1.00D-06 EigRej= 2.41D-07 NBFU= 107 26 44 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199556/Gau-600683.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) 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) = -308.485084349 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0043 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 -0.000520458 0.001045255 -0.000000000 2 6 -0.001555532 -0.000888875 0.000000000 3 6 0.000636295 -0.000979062 -0.000000000 4 6 -0.003395294 -0.005797117 0.000000000 5 6 0.015714530 0.008979731 -0.000000000 6 6 -0.006718204 0.000017976 0.000000000 7 1 0.000642002 0.000172855 -0.000000000 8 6 -0.006469007 -0.003696575 0.000000000 9 6 0.001891597 0.001080912 0.000000000 10 1 0.000226910 0.000129663 0.000000000 11 1 0.000474861 0.000465353 -0.000000000 12 1 -0.000098113 -0.000562812 0.000000000 13 1 -0.000294893 -0.000168510 -0.000000000 14 1 -0.000534695 0.000201207 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015714530 RMS 0.003400867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006442866 RMS 0.001664239 Search for a local minimum. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.24D-02 DEPred=-1.26D-02 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6644D-01 Trust test= 9.83D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04718 0.04718 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.22000 0.22000 Eigenvalues --- 0.23190 0.25000 0.27418 0.34795 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34920 0.38246 Eigenvalues --- 0.38272 0.41654 0.41790 0.41790 0.47912 Eigenvalues --- 1.04291 RFO step: Lambda=-4.82592599D-04 EMin= 2.34830133D-03 Quartic linear search produced a step of -0.00932. Iteration 1 RMS(Cart)= 0.00382486 RMS(Int)= 0.00002567 Iteration 2 RMS(Cart)= 0.00003450 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000904 ClnCor: largest displacement from symmetrization is 4.16D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62761 0.00150 0.00060 0.00123 0.00181 2.62943 R2 2.62275 0.00136 0.00064 0.00112 0.00176 2.62451 R3 2.04593 0.00056 0.00013 0.00117 0.00130 2.04723 R4 2.62761 0.00150 0.00060 0.00123 0.00181 2.62943 R5 2.04658 0.00034 0.00012 0.00056 0.00068 2.04726 R6 2.62275 0.00136 0.00064 0.00112 0.00176 2.62451 R7 2.04593 0.00056 0.00013 0.00117 0.00130 2.04723 R8 2.63348 0.00644 0.00054 0.01384 0.01440 2.64788 R9 2.04468 0.00018 0.00014 0.00004 0.00018 2.04486 R10 2.63348 0.00644 0.00054 0.01384 0.01440 2.64788 R11 2.71889 -0.00501 0.00178 -0.02338 -0.02159 2.69730 R12 2.04468 0.00018 0.00014 0.00004 0.00018 2.04486 R13 2.26873 0.00244 0.00001 0.00228 0.00229 2.27103 R14 2.00784 0.00026 0.00048 -0.00086 -0.00038 2.00746 A1 2.09763 0.00053 -0.00003 0.00141 0.00136 2.09899 A2 2.09597 -0.00036 -0.00001 -0.00121 -0.00121 2.09476 A3 2.08958 -0.00017 0.00004 -0.00020 -0.00015 2.08944 A4 2.09424 -0.00004 0.00000 -0.00197 -0.00200 2.09224 A5 2.09447 0.00002 -0.00000 0.00099 0.00100 2.09547 A6 2.09447 0.00002 -0.00000 0.00099 0.00100 2.09547 A7 2.09763 0.00053 -0.00003 0.00141 0.00136 2.09899 A8 2.09597 -0.00036 -0.00001 -0.00121 -0.00121 2.09476 A9 2.08958 -0.00017 0.00004 -0.00020 -0.00015 2.08944 A10 2.08889 0.00177 0.00005 0.00807 0.00813 2.09702 A11 2.10208 -0.00023 -0.00007 0.00017 0.00010 2.10218 A12 2.09221 -0.00154 0.00002 -0.00824 -0.00823 2.08399 A13 2.09909 -0.00455 -0.00004 -0.01697 -0.01699 2.08211 A14 2.09205 0.00227 0.00002 0.00849 0.00849 2.10054 A15 2.09205 0.00227 0.00002 0.00849 0.00849 2.10054 A16 2.08889 0.00177 0.00005 0.00807 0.00813 2.09702 A17 2.10208 -0.00023 -0.00007 0.00017 0.00010 2.10218 A18 2.09221 -0.00154 0.00002 -0.00824 -0.00823 2.08399 A19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 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 Item Value Threshold Converged? Maximum Force 0.006443 0.000450 NO RMS Force 0.001664 0.000300 NO Maximum Displacement 0.021531 0.001800 NO RMS Displacement 0.003826 0.001200 NO Predicted change in Energy=-2.416182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053046 -0.003537 -0.000000 2 6 0 0.045348 -1.394948 -0.000000 3 6 0 1.248010 -2.094725 0.000000 4 6 0 2.456268 -1.409914 0.000000 5 6 0 2.471113 -0.008797 0.000000 6 6 0 1.256460 0.689750 -0.000000 7 1 0 1.265894 1.771802 -0.000000 8 6 0 3.710398 0.699366 0.000000 9 6 0 4.753831 1.295614 0.000000 10 1 0 5.676167 1.822663 0.000000 11 1 0 3.393287 -1.951135 0.000000 12 1 0 1.244752 -3.178069 0.000000 13 1 0 -0.895274 -1.932447 -0.000000 14 1 0 -0.881951 0.543661 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391432 0.000000 3 C 2.408528 1.391432 0.000000 4 C 2.784487 2.410966 1.388832 0.000000 5 C 2.418074 2.793878 2.418074 1.401196 0.000000 6 C 1.388832 2.410966 2.784487 2.418289 1.401196 7 H 2.150077 3.393824 3.866569 3.397102 2.150136 8 C 3.724285 4.221225 3.724285 2.453957 1.427347 9 C 4.877005 5.423001 4.877005 3.549461 2.629123 10 H 5.912234 6.485302 5.912234 4.562598 3.691424 11 H 3.866569 3.393824 2.150077 1.082094 2.150136 12 H 3.390843 2.148974 1.083349 2.143396 3.398272 13 H 2.149419 1.083363 2.149419 3.392031 3.877241 14 H 1.083349 2.148974 3.390843 3.867837 3.398272 6 7 8 9 10 6 C 0.000000 7 H 1.082094 0.000000 8 C 2.453957 2.669404 0.000000 9 C 3.549461 3.520292 1.201775 0.000000 10 H 4.562598 4.410566 2.264077 1.062302 0.000000 11 H 3.397102 4.287897 2.669404 3.520292 4.410566 12 H 3.867837 4.949917 4.594988 5.685726 6.681674 13 H 3.392031 4.288602 5.304588 6.506364 7.568665 14 H 2.143396 2.474181 4.594988 5.685726 6.681674 11 12 13 14 11 H 0.000000 12 H 2.474181 0.000000 13 H 4.288602 2.476144 0.000000 14 H 4.949917 4.286507 2.476144 0.000000 Stoichiometry C8H6 Framework group C2V[C2(HCCCCH),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.204264 -1.506687 2 6 0 -0.000000 0.000000 -2.203704 3 6 0 -0.000000 -1.204264 -1.506687 4 6 0 0.000000 -1.209145 -0.117864 5 6 0 0.000000 -0.000000 0.590174 6 6 0 0.000000 1.209145 -0.117864 7 1 0 0.000000 2.143949 0.427176 8 6 0 0.000000 -0.000000 2.017522 9 6 0 0.000000 0.000000 3.219297 10 1 0 0.000000 -0.000000 4.281599 11 1 0 -0.000000 -2.143949 0.427176 12 1 0 0.000000 -2.143253 -2.047005 13 1 0 -0.000000 0.000000 -3.287066 14 1 0 0.000000 2.143253 -2.047005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7157475 1.5379170 1.2118489 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 44 symmetry adapted cartesian basis functions of B1 symmetry. There are 78 symmetry adapted cartesian basis functions of B2 symmetry. There are 108 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 74 symmetry adapted basis functions of B2 symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.5319822228 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 252 RedAO= T EigKep= 3.15D-06 NBF= 108 26 44 74 NBsUse= 251 1.00D-06 EigRej= 2.33D-07 NBFU= 107 26 44 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199556/Gau-600683.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) 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) = -308.485351944 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 0.000462002 0.000685608 -0.000000000 2 6 -0.000480758 -0.000274719 0.000000000 3 6 0.000825233 0.000049955 -0.000000000 4 6 -0.001863573 -0.001066125 0.000000000 5 6 0.001455189 0.000831537 -0.000000000 6 6 -0.001864629 -0.001064277 0.000000000 7 1 0.000182895 0.000288780 -0.000000000 8 6 0.000453325 0.000259043 0.000000000 9 6 0.000042753 0.000024430 0.000000000 10 1 0.000360860 0.000206206 0.000000000 11 1 0.000341650 0.000010959 -0.000000000 12 1 0.000119168 -0.000067189 0.000000000 13 1 -0.000036729 -0.000020988 -0.000000000 14 1 0.000002615 0.000136779 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864629 RMS 0.000585995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001046545 RMS 0.000344524 Search for a local minimum. Step number 3 out of a maximum of 70 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= -2.68D-04 DEPred=-2.42D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 8.4853D-01 1.2059D-01 Trust test= 1.11D+00 RLast= 4.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04718 0.04718 0.15621 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.20318 0.22000 Eigenvalues --- 0.22003 0.25000 0.30706 0.34790 0.34813 Eigenvalues --- 0.34813 0.34813 0.34852 0.35162 0.37304 Eigenvalues --- 0.38258 0.41223 0.41790 0.41790 0.46466 Eigenvalues --- 1.03976 RFO step: Lambda=-1.97779951D-05 EMin= 2.34830133D-03 Quartic linear search produced a step of 0.11834. Iteration 1 RMS(Cart)= 0.00196407 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 ClnCor: largest displacement from symmetrization is 1.72D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62943 0.00042 0.00021 0.00065 0.00086 2.63029 R2 2.62451 -0.00051 0.00021 -0.00181 -0.00160 2.62291 R3 2.04723 0.00007 0.00015 0.00003 0.00018 2.04742 R4 2.62943 0.00042 0.00021 0.00065 0.00086 2.63029 R5 2.04726 0.00004 0.00008 0.00001 0.00009 2.04735 R6 2.62451 -0.00051 0.00021 -0.00181 -0.00160 2.62291 R7 2.04723 0.00007 0.00015 0.00003 0.00018 2.04742 R8 2.64788 0.00096 0.00170 0.00098 0.00268 2.65056 R9 2.04486 0.00029 0.00002 0.00084 0.00086 2.04572 R10 2.64788 0.00096 0.00170 0.00098 0.00268 2.65056 R11 2.69730 0.00099 -0.00256 0.00492 0.00237 2.69966 R12 2.04486 0.00029 0.00002 0.00084 0.00086 2.04572 R13 2.27103 0.00046 0.00027 0.00028 0.00055 2.27157 R14 2.00746 0.00042 -0.00004 0.00112 0.00108 2.00854 A1 2.09899 0.00006 0.00016 0.00006 0.00022 2.09921 A2 2.09476 0.00009 -0.00014 0.00088 0.00074 2.09550 A3 2.08944 -0.00015 -0.00002 -0.00094 -0.00096 2.08848 A4 2.09224 -0.00020 -0.00024 -0.00098 -0.00122 2.09102 A5 2.09547 0.00010 0.00012 0.00049 0.00061 2.09608 A6 2.09547 0.00010 0.00012 0.00049 0.00061 2.09608 A7 2.09899 0.00006 0.00016 0.00006 0.00022 2.09921 A8 2.09476 0.00009 -0.00014 0.00088 0.00074 2.09550 A9 2.08944 -0.00015 -0.00002 -0.00094 -0.00096 2.08848 A10 2.09702 0.00056 0.00096 0.00196 0.00293 2.09995 A11 2.10218 -0.00010 0.00001 -0.00007 -0.00006 2.10212 A12 2.08399 -0.00047 -0.00097 -0.00190 -0.00287 2.08111 A13 2.08211 -0.00105 -0.00201 -0.00307 -0.00507 2.07704 A14 2.10054 0.00052 0.00101 0.00153 0.00254 2.10307 A15 2.10054 0.00052 0.00101 0.00153 0.00254 2.10307 A16 2.09702 0.00056 0.00096 0.00196 0.00293 2.09995 A17 2.10218 -0.00010 0.00001 -0.00007 -0.00006 2.10212 A18 2.08399 -0.00047 -0.00097 -0.00190 -0.00287 2.08111 A19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 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 Item Value Threshold Converged? Maximum Force 0.001047 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.006552 0.001800 NO RMS Displacement 0.001964 0.001200 NO Predicted change in Energy=-1.293539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052141 -0.004088 -0.000000 2 6 0 0.043592 -1.395952 -0.000000 3 6 0 1.247076 -2.095224 0.000000 4 6 0 2.454327 -1.410358 0.000000 5 6 0 2.472745 -0.007864 0.000000 6 6 0 1.255092 0.688303 -0.000000 7 1 0 1.264893 1.770807 -0.000000 8 6 0 3.713118 0.700920 0.000000 9 6 0 4.756803 1.297312 0.000000 10 1 0 5.679635 1.824644 0.000000 11 1 0 3.391922 -1.951493 0.000000 12 1 0 1.245280 -3.178670 0.000000 13 1 0 -0.897073 -1.933475 -0.000000 14 1 0 -0.882200 0.544421 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391890 0.000000 3 C 2.408469 1.391890 0.000000 4 C 2.783539 2.410778 1.387983 0.000000 5 C 2.420607 2.797780 2.420607 1.402615 0.000000 6 C 1.387983 2.410778 2.783539 2.417136 1.402615 7 H 2.149656 3.394104 3.866073 3.396258 2.150018 8 C 3.728241 4.226380 3.728241 2.458058 1.428600 9 C 4.881340 5.428446 4.881340 3.554275 2.630666 10 H 5.917173 6.491318 5.917173 4.568134 3.693538 11 H 3.866073 3.394104 2.149656 1.082548 2.150018 12 H 3.391393 2.149916 1.083447 2.142130 3.400100 13 H 2.150242 1.083412 2.150242 3.391981 3.881192 14 H 1.083447 2.149916 3.391393 3.866986 3.400100 6 7 8 9 10 6 C 0.000000 7 H 1.082548 0.000000 8 C 2.458058 2.671790 0.000000 9 C 3.554275 3.523866 1.202066 0.000000 10 H 4.568134 4.415070 2.264938 1.062873 0.000000 11 H 3.396258 4.287164 2.671790 3.523866 4.415070 12 H 3.866986 4.949516 4.597982 5.689042 6.685555 13 H 3.391981 4.289033 5.309793 6.511858 7.574731 14 H 2.142130 2.472657 4.597982 5.689042 6.685555 11 12 13 14 11 H 0.000000 12 H 2.472657 0.000000 13 H 4.289033 2.477940 0.000000 14 H 4.949516 4.288074 2.477940 0.000000 Stoichiometry C8H6 Framework group C2V[C2(HCCCCH),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.204234 -1.507790 2 6 0 0.000000 -0.000000 -2.205771 3 6 0 -0.000000 -1.204234 -1.507790 4 6 0 -0.000000 -1.208568 -0.119814 5 6 0 -0.000000 -0.000000 0.592009 6 6 0 0.000000 1.208568 -0.119814 7 1 0 0.000000 2.143582 0.425768 8 6 0 -0.000000 -0.000000 2.020609 9 6 0 -0.000000 0.000000 3.222675 10 1 0 -0.000000 0.000000 4.285547 11 1 0 -0.000000 -2.143582 0.425768 12 1 0 -0.000000 -2.144037 -2.046889 13 1 0 0.000000 0.000000 -3.289183 14 1 0 0.000000 2.144037 -2.046889 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7177893 1.5347328 1.2099624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 44 symmetry adapted cartesian basis functions of B1 symmetry. There are 78 symmetry adapted cartesian basis functions of B2 symmetry. There are 108 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 74 symmetry adapted basis functions of B2 symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.3921051804 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 252 RedAO= T EigKep= 3.15D-06 NBF= 108 26 44 74 NBsUse= 251 1.00D-06 EigRej= 2.35D-07 NBFU= 107 26 44 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199556/Gau-600683.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -308.485364002 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.000042379 0.000005449 -0.000000000 2 6 -0.000114483 -0.000065419 0.000000000 3 6 0.000026210 0.000033745 -0.000000000 4 6 -0.000023245 0.000153535 0.000000000 5 6 0.000115267 0.000065867 -0.000000000 6 6 0.000120475 -0.000097975 0.000000000 7 1 0.000009031 0.000061179 -0.000000000 8 6 -0.000169749 -0.000096999 0.000000000 9 6 -0.000116961 -0.000066835 0.000000000 10 1 -0.000016952 -0.000009687 0.000000000 11 1 0.000057293 -0.000023280 -0.000000000 12 1 0.000033689 0.000005745 0.000000000 13 1 0.000014993 0.000008568 -0.000000000 14 1 0.000022053 0.000026108 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169749 RMS 0.000060538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349743 RMS 0.000061950 Search for a local minimum. Step number 4 out of a maximum of 70 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= -1.21D-05 DEPred=-1.29D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 8.4853D-01 3.1056D-02 Trust test= 9.32D-01 RLast= 1.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00235 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04718 0.04718 0.15010 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.19349 0.22000 Eigenvalues --- 0.22080 0.25000 0.31628 0.34716 0.34813 Eigenvalues --- 0.34813 0.34813 0.34848 0.35133 0.38251 Eigenvalues --- 0.39039 0.41790 0.41790 0.41949 0.48099 Eigenvalues --- 1.04608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.03742638D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98521 0.01479 Iteration 1 RMS(Cart)= 0.00033002 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.04D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63029 0.00005 -0.00001 0.00017 0.00016 2.63045 R2 2.62291 -0.00001 0.00002 -0.00008 -0.00005 2.62285 R3 2.04742 -0.00001 -0.00000 -0.00000 -0.00001 2.04741 R4 2.63029 0.00005 -0.00001 0.00017 0.00016 2.63045 R5 2.04735 -0.00002 -0.00000 -0.00004 -0.00004 2.04731 R6 2.62291 -0.00001 0.00002 -0.00008 -0.00005 2.62285 R7 2.04742 -0.00001 -0.00000 -0.00000 -0.00001 2.04741 R8 2.65056 -0.00016 -0.00004 -0.00025 -0.00029 2.65026 R9 2.04572 0.00006 -0.00001 0.00020 0.00019 2.04591 R10 2.65056 -0.00016 -0.00004 -0.00025 -0.00029 2.65026 R11 2.69966 -0.00035 -0.00004 -0.00103 -0.00107 2.69860 R12 2.04572 0.00006 -0.00001 0.00020 0.00019 2.04591 R13 2.27157 -0.00015 -0.00001 -0.00012 -0.00013 2.27145 R14 2.00854 -0.00002 -0.00002 0.00000 -0.00002 2.00852 A1 2.09921 0.00001 -0.00000 0.00010 0.00009 2.09930 A2 2.09550 0.00003 -0.00001 0.00019 0.00018 2.09568 A3 2.08848 -0.00004 0.00001 -0.00028 -0.00027 2.08821 A4 2.09102 -0.00008 0.00002 -0.00032 -0.00031 2.09071 A5 2.09608 0.00004 -0.00001 0.00016 0.00015 2.09624 A6 2.09608 0.00004 -0.00001 0.00016 0.00015 2.09624 A7 2.09921 0.00001 -0.00000 0.00010 0.00009 2.09930 A8 2.09550 0.00003 -0.00001 0.00019 0.00018 2.09568 A9 2.08848 -0.00004 0.00001 -0.00028 -0.00027 2.08821 A10 2.09995 -0.00000 -0.00004 0.00008 0.00004 2.09999 A11 2.10212 0.00001 0.00000 0.00006 0.00007 2.10218 A12 2.08111 -0.00001 0.00004 -0.00015 -0.00010 2.08101 A13 2.07704 0.00006 0.00008 -0.00003 0.00004 2.07708 A14 2.10307 -0.00003 -0.00004 0.00002 -0.00002 2.10305 A15 2.10307 -0.00003 -0.00004 0.00002 -0.00002 2.10305 A16 2.09995 -0.00000 -0.00004 0.00008 0.00004 2.09999 A17 2.10212 0.00001 0.00000 0.00006 0.00007 2.10218 A18 2.08111 -0.00001 0.00004 -0.00015 -0.00010 2.08101 A19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 A21 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 A22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 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 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001039 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-3.018711D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 -DE/DX = 0.0 ! ! R2 R(1,6) 1.388 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.388 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4026 -DE/DX = -0.0002 ! ! R9 R(4,11) 1.0825 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.4026 -DE/DX = -0.0002 ! ! R11 R(5,8) 1.4286 -DE/DX = -0.0003 ! ! R12 R(6,7) 1.0825 -DE/DX = 0.0001 ! ! R13 R(8,9) 1.2021 -DE/DX = -0.0002 ! ! R14 R(9,10) 1.0629 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2757 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.0633 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.661 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8064 -DE/DX = -0.0001 ! ! A5 A(1,2,13) 120.0968 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.0968 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2757 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0633 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.661 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3184 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.4425 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.2391 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.0055 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 120.4973 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.4973 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3184 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.4425 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.2391 -DE/DX = 0.0 ! ! A19 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(8,9,10,7,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! A22 L(8,9,10,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 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(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 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 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052141 -0.004088 -0.000000 2 6 0 0.043592 -1.395952 -0.000000 3 6 0 1.247076 -2.095224 0.000000 4 6 0 2.454327 -1.410358 0.000000 5 6 0 2.472745 -0.007864 0.000000 6 6 0 1.255092 0.688303 -0.000000 7 1 0 1.264893 1.770807 -0.000000 8 6 0 3.713118 0.700920 0.000000 9 6 0 4.756803 1.297312 0.000000 10 1 0 5.679635 1.824644 0.000000 11 1 0 3.391922 -1.951493 0.000000 12 1 0 1.245280 -3.178670 0.000000 13 1 0 -0.897073 -1.933475 -0.000000 14 1 0 -0.882200 0.544421 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391890 0.000000 3 C 2.408469 1.391890 0.000000 4 C 2.783539 2.410778 1.387983 0.000000 5 C 2.420607 2.797780 2.420607 1.402615 0.000000 6 C 1.387983 2.410778 2.783539 2.417136 1.402615 7 H 2.149656 3.394104 3.866073 3.396258 2.150018 8 C 3.728241 4.226380 3.728241 2.458058 1.428600 9 C 4.881340 5.428446 4.881340 3.554275 2.630666 10 H 5.917173 6.491318 5.917173 4.568134 3.693538 11 H 3.866073 3.394104 2.149656 1.082548 2.150018 12 H 3.391393 2.149916 1.083447 2.142130 3.400100 13 H 2.150242 1.083412 2.150242 3.391981 3.881192 14 H 1.083447 2.149916 3.391393 3.866986 3.400100 6 7 8 9 10 6 C 0.000000 7 H 1.082548 0.000000 8 C 2.458058 2.671790 0.000000 9 C 3.554275 3.523866 1.202066 0.000000 10 H 4.568134 4.415070 2.264938 1.062873 0.000000 11 H 3.396258 4.287164 2.671790 3.523866 4.415070 12 H 3.866986 4.949516 4.597982 5.689042 6.685555 13 H 3.391981 4.289033 5.309793 6.511858 7.574731 14 H 2.142130 2.472657 4.597982 5.689042 6.685555 11 12 13 14 11 H 0.000000 12 H 2.472657 0.000000 13 H 4.289033 2.477940 0.000000 14 H 4.949516 4.288074 2.477940 0.000000 Stoichiometry C8H6 Framework group C2V[C2(HCCCCH),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.204234 -1.507790 2 6 0 -0.000000 -0.000000 -2.205771 3 6 0 -0.000000 -1.204234 -1.507790 4 6 0 0.000000 -1.208568 -0.119814 5 6 0 0.000000 0.000000 0.592009 6 6 0 0.000000 1.208568 -0.119814 7 1 0 0.000000 2.143582 0.425768 8 6 0 0.000000 0.000000 2.020609 9 6 0 0.000000 0.000000 3.222675 10 1 0 0.000000 0.000000 4.285547 11 1 0 -0.000000 -2.143582 0.425768 12 1 0 0.000000 -2.144037 -2.046889 13 1 0 -0.000000 -0.000000 -3.289183 14 1 0 0.000000 2.144037 -2.046889 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7177893 1.5347328 1.2099624 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.20812 -10.18745 -10.18743 -10.18565 -10.18488 Alpha occ. eigenvalues -- -10.18467 -10.18012 -10.17100 -0.87610 -0.79374 Alpha occ. eigenvalues -- -0.76196 -0.73706 -0.63556 -0.62059 -0.55926 Alpha occ. eigenvalues -- -0.52465 -0.48725 -0.47146 -0.44678 -0.43616 Alpha occ. eigenvalues -- -0.39297 -0.37170 -0.36235 -0.32091 -0.28829 Alpha occ. eigenvalues -- -0.26939 -0.24575 Alpha virt. eigenvalues -- -0.04663 -0.02465 0.00079 0.01880 0.01884 Alpha virt. eigenvalues -- 0.02878 0.03301 0.04787 0.05051 0.05201 Alpha virt. eigenvalues -- 0.05311 0.06345 0.08513 0.08680 0.09066 Alpha virt. eigenvalues -- 0.09358 0.11181 0.12133 0.13148 0.13702 Alpha virt. eigenvalues -- 0.13959 0.14178 0.14214 0.15986 0.16059 Alpha virt. eigenvalues -- 0.16092 0.18038 0.19097 0.19210 0.19714 Alpha virt. eigenvalues -- 0.19841 0.20191 0.20537 0.21386 0.22665 Alpha virt. eigenvalues -- 0.23154 0.23471 0.24302 0.25825 0.26331 Alpha virt. eigenvalues -- 0.28233 0.28408 0.30928 0.31630 0.31821 Alpha virt. eigenvalues -- 0.33088 0.37205 0.38783 0.42085 0.46881 Alpha virt. eigenvalues -- 0.49270 0.49338 0.50841 0.51139 0.52043 Alpha virt. eigenvalues -- 0.52442 0.52709 0.53406 0.55597 0.55716 Alpha virt. eigenvalues -- 0.55969 0.56501 0.57874 0.60184 0.61151 Alpha virt. eigenvalues -- 0.62221 0.63104 0.63881 0.65113 0.65875 Alpha virt. eigenvalues -- 0.66874 0.67421 0.69911 0.69954 0.70052 Alpha virt. eigenvalues -- 0.70311 0.71242 0.75709 0.76259 0.76287 Alpha virt. eigenvalues -- 0.77185 0.78876 0.79713 0.80259 0.80565 Alpha virt. eigenvalues -- 0.81920 0.83095 0.84343 0.84815 0.87193 Alpha virt. eigenvalues -- 0.89845 0.92198 0.97111 0.97857 1.00011 Alpha virt. eigenvalues -- 1.00195 1.03395 1.08222 1.11805 1.13330 Alpha virt. eigenvalues -- 1.14276 1.14643 1.15344 1.22413 1.23099 Alpha virt. eigenvalues -- 1.26552 1.27277 1.29456 1.29466 1.32865 Alpha virt. eigenvalues -- 1.33186 1.33728 1.36292 1.38275 1.47837 Alpha virt. eigenvalues -- 1.48427 1.48587 1.51508 1.55255 1.55309 Alpha virt. eigenvalues -- 1.59964 1.60897 1.62823 1.64696 1.68461 Alpha virt. eigenvalues -- 1.77110 1.77393 1.82105 1.91264 1.91417 Alpha virt. eigenvalues -- 1.99253 2.07169 2.10672 2.14249 2.18612 Alpha virt. eigenvalues -- 2.21127 2.22289 2.33114 2.33399 2.47118 Alpha virt. eigenvalues -- 2.58609 2.63166 2.65128 2.66223 2.66315 Alpha virt. eigenvalues -- 2.73102 2.73246 2.74772 2.74948 2.76408 Alpha virt. eigenvalues -- 2.83181 2.83256 2.84407 2.86007 2.91018 Alpha virt. eigenvalues -- 2.95651 2.96405 2.98614 2.98973 3.00500 Alpha virt. eigenvalues -- 3.04817 3.09949 3.10134 3.11979 3.16482 Alpha virt. eigenvalues -- 3.17445 3.19144 3.20979 3.22494 3.25632 Alpha virt. eigenvalues -- 3.25694 3.27442 3.28679 3.29609 3.30269 Alpha virt. eigenvalues -- 3.30609 3.37849 3.39607 3.42013 3.43131 Alpha virt. eigenvalues -- 3.44395 3.45908 3.46304 3.51874 3.55732 Alpha virt. eigenvalues -- 3.56874 3.57798 3.58674 3.60023 3.60173 Alpha virt. eigenvalues -- 3.61026 3.67546 3.69439 3.72753 3.73926 Alpha virt. eigenvalues -- 3.74736 3.74853 3.79665 3.82568 3.86873 Alpha virt. eigenvalues -- 3.89844 3.91271 3.92021 3.92918 3.95744 Alpha virt. eigenvalues -- 4.05133 4.07623 4.13251 4.16299 4.51089 Alpha virt. eigenvalues -- 4.53332 4.61098 4.80857 4.82492 4.94874 Alpha virt. eigenvalues -- 5.28855 23.58452 23.73469 23.99901 24.02347 Alpha virt. eigenvalues -- 24.10641 24.12068 24.14396 24.77991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451741 0.319859 0.141311 -0.153196 0.116546 -0.132429 2 C 0.319859 5.024740 0.319859 0.172951 -0.241186 0.172951 3 C 0.141311 0.319859 5.451741 -0.132429 0.116546 -0.153196 4 C -0.153196 0.172951 -0.132429 6.026102 0.360206 -0.175523 5 C 0.116546 -0.241186 0.116546 0.360206 4.742755 0.360206 6 C -0.132429 0.172951 -0.153196 -0.175523 0.360206 6.026102 7 H -0.083683 0.025648 -0.006294 0.009111 -0.078062 0.475267 8 C -0.035639 -0.005870 -0.035639 0.032730 0.167984 0.032730 9 C 0.089054 -0.030081 0.089054 -0.159004 0.047050 -0.159004 10 H 0.001212 -0.000342 0.001212 -0.002882 0.011308 -0.002882 11 H -0.006294 0.025648 -0.083683 0.475267 -0.078062 0.009111 12 H 0.027455 -0.069474 0.430314 -0.061365 0.019445 -0.011738 13 H -0.068186 0.434010 -0.068186 0.020457 -0.000963 0.020457 14 H 0.430314 -0.069474 0.027455 -0.011738 0.019445 -0.061365 7 8 9 10 11 12 1 C -0.083683 -0.035639 0.089054 0.001212 -0.006294 0.027455 2 C 0.025648 -0.005870 -0.030081 -0.000342 0.025648 -0.069474 3 C -0.006294 -0.035639 0.089054 0.001212 -0.083683 0.430314 4 C 0.009111 0.032730 -0.159004 -0.002882 0.475267 -0.061365 5 C -0.078062 0.167984 0.047050 0.011308 -0.078062 0.019445 6 C 0.475267 0.032730 -0.159004 -0.002882 0.009111 -0.011738 7 H 0.567537 0.011671 -0.011947 -0.000003 -0.000444 0.000094 8 C 0.011671 5.315707 0.330145 -0.130419 0.011671 0.003258 9 C -0.011947 0.330145 5.568047 0.508849 -0.011947 0.000620 10 H -0.000003 -0.130419 0.508849 0.471681 -0.000003 -0.000000 11 H -0.000444 0.011671 -0.011947 -0.000003 0.567537 -0.006642 12 H 0.000094 0.003258 0.000620 -0.000000 -0.006642 0.586123 13 H -0.000388 -0.000732 0.000077 0.000000 -0.000388 -0.005812 14 H -0.006642 0.003258 0.000620 -0.000000 0.000094 -0.000434 13 14 1 C -0.068186 0.430314 2 C 0.434010 -0.069474 3 C -0.068186 0.027455 4 C 0.020457 -0.011738 5 C -0.000963 0.019445 6 C 0.020457 -0.061365 7 H -0.000388 -0.006642 8 C -0.000732 0.003258 9 C 0.000077 0.000620 10 H 0.000000 -0.000000 11 H -0.000388 0.000094 12 H -0.005812 -0.000434 13 H 0.587970 -0.005812 14 H -0.005812 0.586123 Mulliken charges: 1 1 C -0.098064 2 C -0.079240 3 C -0.098064 4 C -0.400687 5 C 0.436783 6 C -0.400687 7 H 0.098136 8 C 0.299147 9 C -0.261536 10 H 0.142268 11 H 0.098136 12 H 0.088156 13 H 0.087493 14 H 0.088156 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009908 2 C 0.008254 3 C -0.009908 4 C -0.302550 5 C 0.436783 6 C -0.302550 8 C 0.299147 9 C -0.119268 Electronic spatial extent (au): = 944.6537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.7403 Tot= 0.7403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2981 YY= -42.8195 ZZ= -39.0752 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9005 YY= 1.5781 ZZ= 5.3224 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 17.9188 XYY= -0.0000 XXY= -0.0000 XXZ= -1.0307 XZZ= 0.0000 YZZ= -0.0000 YYZ= -7.9072 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.5182 YYYY= -284.7274 ZZZZ= -745.0919 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -68.8587 XXZZ= -195.1184 YYZZ= -216.0864 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.993921051804D+02 E-N=-1.314134523787D+03 KE= 3.071325103812D+02 Symmetry A1 KE= 2.178587579709D+02 Symmetry A2 KE= 2.242042893576D+00 Symmetry B1 KE= 6.428191768978D+00 Symmetry B2 KE= 8.060351774771D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C8H6\ESSELMAN\18-Jan-20 25\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H6 phenyl acetylene\\0,1\C,0. 0521413954,-0.004088205,0.\C,0.0435918127,-1.3959518152,0.\C,1.2470764 022,-2.0952244714,0.\C,2.4543270676,-1.4103584684,0.\C,2.4727451642,-0 .0078641888,0.\C,1.2550916756,0.6883034721,0.\H,1.2648928897,1.7708072 773,0.\C,3.7131175689,0.7009200409,0.\C,4.7568027069,1.297311547,0.\H, 5.6796345699,1.824644039,0.\H,3.3919217304,-1.9514932021,0.\H,1.245279 9406,-3.1786696245,0.\H,-0.8970733936,-1.9334747891,0.\H,-0.8822003237 ,0.544420846,0.\\Version=ES64L-G16RevC.01\State=1-A1\HF=-308.485364\RM SD=5.723e-09\RMSF=6.054e-05\Dipole=-0.2528937,-0.1445107,0.\Quadrupole =3.2718172,1.8585331,-5.1303503,1.1991501,0.,0.\PG=C02V [C2(H1C1C1C1C1 H1),SGV(C4H4)]\\@ The archive entry for this job was punched. READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 6 minutes 14.1 seconds. Elapsed time: 0 days 0 hours 6 minutes 19.7 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 18 14:12:22 2025. 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-1704971/199556/Gau-600683.chk" --------------------- C8H6 phenyl acetylene --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0521413954,-0.004088205,0. C,0,0.0435918127,-1.3959518152,0. C,0,1.2470764022,-2.0952244714,0. C,0,2.4543270676,-1.4103584684,0. C,0,2.4727451642,-0.0078641888,0. C,0,1.2550916756,0.6883034721,0. H,0,1.2648928897,1.7708072773,0. C,0,3.7131175689,0.7009200409,0. C,0,4.7568027069,1.297311547,0. H,0,5.6796345699,1.824644039,0. H,0,3.3919217304,-1.9514932021,0. H,0,1.2452799406,-3.1786696245,0. H,0,-0.8970733936,-1.9334747891,0. H,0,-0.8822003237,0.544420846,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.388 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3919 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.388 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0834 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4026 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0825 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4026 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4286 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0825 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2021 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0629 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2757 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.0633 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 119.661 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.8064 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.0968 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.0968 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2757 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.0633 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.661 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.3184 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.4425 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.2391 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.0055 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.4973 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.4973 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3184 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.4425 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.2391 calculate D2E/DX2 analytically ! ! A19 L(5,8,9,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(8,9,10,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A21 L(5,8,9,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A22 L(8,9,10,7,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 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(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 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 ! -------------------------------------------------------------------------------- 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 0.052141 -0.004088 -0.000000 2 6 0 0.043592 -1.395952 -0.000000 3 6 0 1.247076 -2.095224 0.000000 4 6 0 2.454327 -1.410358 0.000000 5 6 0 2.472745 -0.007864 0.000000 6 6 0 1.255092 0.688303 -0.000000 7 1 0 1.264893 1.770807 -0.000000 8 6 0 3.713118 0.700920 0.000000 9 6 0 4.756803 1.297312 0.000000 10 1 0 5.679635 1.824644 0.000000 11 1 0 3.391922 -1.951493 0.000000 12 1 0 1.245280 -3.178670 0.000000 13 1 0 -0.897073 -1.933475 -0.000000 14 1 0 -0.882200 0.544421 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391890 0.000000 3 C 2.408469 1.391890 0.000000 4 C 2.783539 2.410778 1.387983 0.000000 5 C 2.420607 2.797780 2.420607 1.402615 0.000000 6 C 1.387983 2.410778 2.783539 2.417136 1.402615 7 H 2.149656 3.394104 3.866073 3.396258 2.150018 8 C 3.728241 4.226380 3.728241 2.458058 1.428600 9 C 4.881340 5.428446 4.881340 3.554275 2.630666 10 H 5.917173 6.491318 5.917173 4.568134 3.693538 11 H 3.866073 3.394104 2.149656 1.082548 2.150018 12 H 3.391393 2.149916 1.083447 2.142130 3.400100 13 H 2.150242 1.083412 2.150242 3.391981 3.881192 14 H 1.083447 2.149916 3.391393 3.866986 3.400100 6 7 8 9 10 6 C 0.000000 7 H 1.082548 0.000000 8 C 2.458058 2.671790 0.000000 9 C 3.554275 3.523866 1.202066 0.000000 10 H 4.568134 4.415070 2.264938 1.062873 0.000000 11 H 3.396258 4.287164 2.671790 3.523866 4.415070 12 H 3.866986 4.949516 4.597982 5.689042 6.685555 13 H 3.391981 4.289033 5.309793 6.511858 7.574731 14 H 2.142130 2.472657 4.597982 5.689042 6.685555 11 12 13 14 11 H 0.000000 12 H 2.472657 0.000000 13 H 4.289033 2.477940 0.000000 14 H 4.949516 4.288074 2.477940 0.000000 Stoichiometry C8H6 Framework group C2V[C2(HCCCCH),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.204234 -1.507790 2 6 0 -0.000000 0.000000 -2.205771 3 6 0 -0.000000 -1.204234 -1.507790 4 6 0 0.000000 -1.208568 -0.119814 5 6 0 0.000000 0.000000 0.592009 6 6 0 0.000000 1.208568 -0.119814 7 1 0 -0.000000 2.143582 0.425768 8 6 0 0.000000 0.000000 2.020609 9 6 0 0.000000 -0.000000 3.222675 10 1 0 0.000000 0.000000 4.285547 11 1 0 -0.000000 -2.143582 0.425768 12 1 0 0.000000 -2.144037 -2.046889 13 1 0 -0.000000 -0.000000 -3.289183 14 1 0 0.000000 2.144037 -2.046889 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7177893 1.5347328 1.2099624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 44 symmetry adapted cartesian basis functions of B1 symmetry. There are 78 symmetry adapted cartesian basis functions of B2 symmetry. There are 108 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 74 symmetry adapted basis functions of B2 symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.3921051804 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 252 RedAO= T EigKep= 3.15D-06 NBF= 108 26 44 74 NBsUse= 251 1.00D-06 EigRej= 2.35D-07 NBFU= 107 26 44 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199556/Gau-600683.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -308.485364002 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 251 NBasis= 252 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 251 NOA= 27 NOB= 27 NVA= 224 NVB= 224 **** Warning!!: The largest alpha MO coefficient is 0.17679954D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.83D-14 3.03D-09 XBig12= 2.10D+02 1.11D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.83D-14 3.03D-09 XBig12= 4.59D+01 1.33D+00. 33 vectors produced by pass 2 Test12= 1.83D-14 3.03D-09 XBig12= 1.60D+00 2.47D-01. 33 vectors produced by pass 3 Test12= 1.83D-14 3.03D-09 XBig12= 8.84D-03 1.70D-02. 33 vectors produced by pass 4 Test12= 1.83D-14 3.03D-09 XBig12= 3.05D-05 7.75D-04. 32 vectors produced by pass 5 Test12= 1.83D-14 3.03D-09 XBig12= 5.00D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 1.83D-14 3.03D-09 XBig12= 8.72D-11 1.18D-06. 3 vectors produced by pass 7 Test12= 1.83D-14 3.03D-09 XBig12= 1.36D-13 5.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 218 with 33 vectors. Isotropic polarizability for W= 0.000000 94.49 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.20812 -10.18745 -10.18743 -10.18565 -10.18488 Alpha occ. eigenvalues -- -10.18467 -10.18012 -10.17100 -0.87610 -0.79374 Alpha occ. eigenvalues -- -0.76196 -0.73706 -0.63556 -0.62059 -0.55926 Alpha occ. eigenvalues -- -0.52465 -0.48725 -0.47146 -0.44678 -0.43616 Alpha occ. eigenvalues -- -0.39297 -0.37170 -0.36235 -0.32091 -0.28829 Alpha occ. eigenvalues -- -0.26938 -0.24575 Alpha virt. eigenvalues -- -0.04663 -0.02465 0.00079 0.01880 0.01884 Alpha virt. eigenvalues -- 0.02878 0.03301 0.04787 0.05051 0.05201 Alpha virt. eigenvalues -- 0.05311 0.06345 0.08513 0.08680 0.09066 Alpha virt. eigenvalues -- 0.09358 0.11181 0.12133 0.13148 0.13702 Alpha virt. eigenvalues -- 0.13959 0.14178 0.14214 0.15986 0.16059 Alpha virt. eigenvalues -- 0.16092 0.18038 0.19097 0.19210 0.19714 Alpha virt. eigenvalues -- 0.19841 0.20191 0.20537 0.21386 0.22665 Alpha virt. eigenvalues -- 0.23154 0.23471 0.24302 0.25825 0.26331 Alpha virt. eigenvalues -- 0.28233 0.28408 0.30928 0.31630 0.31821 Alpha virt. eigenvalues -- 0.33088 0.37205 0.38783 0.42085 0.46881 Alpha virt. eigenvalues -- 0.49270 0.49338 0.50841 0.51139 0.52043 Alpha virt. eigenvalues -- 0.52442 0.52709 0.53406 0.55597 0.55716 Alpha virt. eigenvalues -- 0.55969 0.56501 0.57874 0.60184 0.61151 Alpha virt. eigenvalues -- 0.62221 0.63104 0.63881 0.65113 0.65875 Alpha virt. eigenvalues -- 0.66874 0.67421 0.69911 0.69954 0.70052 Alpha virt. eigenvalues -- 0.70311 0.71242 0.75709 0.76259 0.76287 Alpha virt. eigenvalues -- 0.77185 0.78876 0.79713 0.80259 0.80565 Alpha virt. eigenvalues -- 0.81920 0.83095 0.84343 0.84815 0.87193 Alpha virt. eigenvalues -- 0.89845 0.92198 0.97111 0.97857 1.00011 Alpha virt. eigenvalues -- 1.00195 1.03395 1.08221 1.11805 1.13330 Alpha virt. eigenvalues -- 1.14276 1.14643 1.15344 1.22413 1.23099 Alpha virt. eigenvalues -- 1.26552 1.27277 1.29456 1.29466 1.32865 Alpha virt. eigenvalues -- 1.33186 1.33728 1.36292 1.38275 1.47837 Alpha virt. eigenvalues -- 1.48427 1.48587 1.51508 1.55255 1.55309 Alpha virt. eigenvalues -- 1.59964 1.60897 1.62823 1.64696 1.68461 Alpha virt. eigenvalues -- 1.77110 1.77393 1.82105 1.91264 1.91417 Alpha virt. eigenvalues -- 1.99253 2.07169 2.10672 2.14249 2.18612 Alpha virt. eigenvalues -- 2.21127 2.22289 2.33114 2.33399 2.47118 Alpha virt. eigenvalues -- 2.58609 2.63166 2.65128 2.66223 2.66315 Alpha virt. eigenvalues -- 2.73102 2.73246 2.74772 2.74948 2.76408 Alpha virt. eigenvalues -- 2.83181 2.83256 2.84407 2.86007 2.91018 Alpha virt. eigenvalues -- 2.95651 2.96405 2.98614 2.98973 3.00500 Alpha virt. eigenvalues -- 3.04817 3.09949 3.10134 3.11979 3.16482 Alpha virt. eigenvalues -- 3.17445 3.19144 3.20979 3.22494 3.25632 Alpha virt. eigenvalues -- 3.25694 3.27442 3.28679 3.29609 3.30269 Alpha virt. eigenvalues -- 3.30609 3.37849 3.39607 3.42013 3.43131 Alpha virt. eigenvalues -- 3.44395 3.45908 3.46304 3.51874 3.55732 Alpha virt. eigenvalues -- 3.56874 3.57798 3.58674 3.60023 3.60173 Alpha virt. eigenvalues -- 3.61026 3.67546 3.69439 3.72753 3.73926 Alpha virt. eigenvalues -- 3.74736 3.74853 3.79665 3.82568 3.86873 Alpha virt. eigenvalues -- 3.89844 3.91271 3.92021 3.92918 3.95744 Alpha virt. eigenvalues -- 4.05133 4.07623 4.13251 4.16299 4.51089 Alpha virt. eigenvalues -- 4.53332 4.61098 4.80857 4.82492 4.94874 Alpha virt. eigenvalues -- 5.28855 23.58452 23.73469 23.99901 24.02347 Alpha virt. eigenvalues -- 24.10641 24.12068 24.14396 24.77991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451741 0.319859 0.141312 -0.153197 0.116545 -0.132429 2 C 0.319859 5.024740 0.319859 0.172951 -0.241186 0.172951 3 C 0.141312 0.319859 5.451741 -0.132429 0.116545 -0.153197 4 C -0.153197 0.172951 -0.132429 6.026102 0.360206 -0.175523 5 C 0.116545 -0.241186 0.116545 0.360206 4.742755 0.360206 6 C -0.132429 0.172951 -0.153197 -0.175523 0.360206 6.026102 7 H -0.083683 0.025648 -0.006294 0.009111 -0.078062 0.475266 8 C -0.035639 -0.005870 -0.035639 0.032730 0.167984 0.032730 9 C 0.089054 -0.030081 0.089054 -0.159004 0.047050 -0.159004 10 H 0.001212 -0.000342 0.001212 -0.002882 0.011308 -0.002882 11 H -0.006294 0.025648 -0.083683 0.475266 -0.078062 0.009111 12 H 0.027455 -0.069474 0.430314 -0.061365 0.019445 -0.011738 13 H -0.068186 0.434010 -0.068186 0.020457 -0.000963 0.020457 14 H 0.430314 -0.069474 0.027455 -0.011738 0.019445 -0.061365 7 8 9 10 11 12 1 C -0.083683 -0.035639 0.089054 0.001212 -0.006294 0.027455 2 C 0.025648 -0.005870 -0.030081 -0.000342 0.025648 -0.069474 3 C -0.006294 -0.035639 0.089054 0.001212 -0.083683 0.430314 4 C 0.009111 0.032730 -0.159004 -0.002882 0.475266 -0.061365 5 C -0.078062 0.167984 0.047050 0.011308 -0.078062 0.019445 6 C 0.475266 0.032730 -0.159004 -0.002882 0.009111 -0.011738 7 H 0.567537 0.011671 -0.011947 -0.000003 -0.000444 0.000094 8 C 0.011671 5.315707 0.330145 -0.130419 0.011671 0.003258 9 C -0.011947 0.330145 5.568047 0.508849 -0.011947 0.000620 10 H -0.000003 -0.130419 0.508849 0.471681 -0.000003 -0.000000 11 H -0.000444 0.011671 -0.011947 -0.000003 0.567537 -0.006642 12 H 0.000094 0.003258 0.000620 -0.000000 -0.006642 0.586123 13 H -0.000388 -0.000732 0.000077 0.000000 -0.000388 -0.005812 14 H -0.006642 0.003258 0.000620 -0.000000 0.000094 -0.000434 13 14 1 C -0.068186 0.430314 2 C 0.434010 -0.069474 3 C -0.068186 0.027455 4 C 0.020457 -0.011738 5 C -0.000963 0.019445 6 C 0.020457 -0.061365 7 H -0.000388 -0.006642 8 C -0.000732 0.003258 9 C 0.000077 0.000620 10 H 0.000000 -0.000000 11 H -0.000388 0.000094 12 H -0.005812 -0.000434 13 H 0.587970 -0.005812 14 H -0.005812 0.586123 Mulliken charges: 1 1 C -0.098063 2 C -0.079240 3 C -0.098063 4 C -0.400687 5 C 0.436783 6 C -0.400687 7 H 0.098136 8 C 0.299146 9 C -0.261536 10 H 0.142268 11 H 0.098136 12 H 0.088156 13 H 0.087493 14 H 0.088156 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009907 2 C 0.008253 3 C -0.009907 4 C -0.302550 5 C 0.436783 6 C -0.302550 8 C 0.299146 9 C -0.119268 APT charges: 1 1 C -0.030598 2 C -0.043175 3 C -0.030598 4 C -0.050793 5 C 0.120667 6 C -0.050793 7 H 0.048699 8 C 0.055128 9 C -0.398043 10 H 0.231409 11 H 0.048699 12 H 0.031944 13 H 0.035511 14 H 0.031944 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001345 2 C -0.007663 3 C 0.001345 4 C -0.002094 5 C 0.120667 6 C -0.002094 8 C 0.055128 9 C -0.166634 Electronic spatial extent (au): = 944.6537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.7403 Tot= 0.7403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2981 YY= -42.8195 ZZ= -39.0752 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9005 YY= 1.5781 ZZ= 5.3224 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 17.9189 XYY= -0.0000 XXY= 0.0000 XXZ= -1.0307 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.9072 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.5182 YYYY= -284.7275 ZZZZ= -745.0918 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -68.8587 XXZZ= -195.1184 YYZZ= -216.0864 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.993921051804D+02 E-N=-1.314134522792D+03 KE= 3.071325103796D+02 Symmetry A1 KE= 2.178587581770D+02 Symmetry A2 KE= 2.242042757253D+00 Symmetry B1 KE= 6.428191899307D+00 Symmetry B2 KE= 8.060351754609D+01 Exact polarizability: 52.332 0.000 88.527 -0.000 0.000 142.623 Approx polarizability: 79.614 0.000 146.641 -0.000 -0.000 229.827 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 --- -4.9620 0.0008 0.0008 0.0013 4.6445 4.7143 Low frequencies --- 139.0672 160.9698 364.6273 Diagonal vibrational polarizability: 11.5482765 4.8150630 0.7879784 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 B1 B2 B1 Frequencies -- 139.0665 160.9696 364.6273 Red. masses -- 3.9820 3.8027 4.0415 Frc consts -- 0.0454 0.0581 0.3166 IR Inten -- 1.9069 1.3996 4.2386 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.00 0.00 0.02 0.11 -0.09 -0.00 -0.00 2 6 0.22 -0.00 -0.00 0.00 0.09 -0.00 0.21 -0.00 -0.00 3 6 0.06 -0.00 0.00 0.00 0.02 -0.11 -0.09 -0.00 0.00 4 6 -0.19 0.00 0.00 -0.00 -0.12 -0.11 -0.16 0.00 -0.00 5 6 -0.24 0.00 0.00 -0.00 -0.18 0.00 0.12 0.00 0.00 6 6 -0.19 0.00 -0.00 -0.00 -0.12 0.11 -0.16 0.00 -0.00 7 1 -0.26 0.00 -0.00 -0.00 -0.18 0.21 -0.30 0.00 0.00 8 6 -0.09 0.00 0.00 -0.00 -0.12 0.00 0.37 -0.00 0.00 9 6 0.29 -0.00 0.00 0.00 0.35 0.00 -0.12 -0.00 0.00 10 1 0.58 -0.00 0.00 0.00 0.68 0.00 -0.49 -0.00 0.00 11 1 -0.26 0.00 0.00 -0.00 -0.18 -0.21 -0.30 -0.00 -0.00 12 1 0.15 -0.00 0.00 0.00 0.08 -0.21 -0.18 0.00 0.00 13 1 0.46 -0.00 -0.00 0.00 0.19 -0.00 0.49 -0.00 0.00 14 1 0.15 -0.00 -0.00 0.00 0.08 0.21 -0.18 -0.00 -0.00 4 5 6 A2 A1 B2 Frequencies -- 410.8277 473.0993 537.1211 Red. masses -- 2.8762 7.0667 5.8090 Frc consts -- 0.2860 0.9319 0.9874 IR Inten -- 0.0000 0.2679 5.1195 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.00 -0.00 -0.00 -0.11 -0.16 0.00 0.03 0.05 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.33 -0.00 0.09 0.00 3 6 -0.21 0.00 -0.00 0.00 0.11 -0.16 0.00 0.03 -0.05 4 6 0.21 0.00 -0.00 -0.00 0.12 -0.11 0.00 -0.20 -0.01 5 6 -0.00 0.00 0.00 0.00 -0.00 0.18 -0.00 -0.15 -0.00 6 6 -0.21 -0.00 -0.00 0.00 -0.12 -0.11 -0.00 -0.20 0.01 7 1 -0.46 0.00 -0.00 0.00 -0.01 -0.30 0.00 -0.28 0.14 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.35 0.00 0.56 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 0.39 -0.00 -0.08 -0.00 10 1 0.00 0.00 0.00 0.00 -0.00 0.40 -0.00 -0.52 -0.00 11 1 0.46 0.00 -0.00 -0.00 0.01 -0.30 0.00 -0.28 -0.14 12 1 -0.45 0.00 0.00 0.00 0.03 -0.02 0.00 0.11 -0.18 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.33 -0.00 0.12 0.00 14 1 0.45 0.00 -0.00 -0.00 -0.03 -0.02 0.00 0.11 0.18 7 8 9 B1 B1 B2 Frequencies -- 549.7614 621.8120 638.0412 Red. masses -- 3.3107 1.2886 5.7403 Frc consts -- 0.5895 0.2935 1.3768 IR Inten -- 4.0294 50.8594 1.3380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.23 0.25 2 6 0.17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.00 3 6 -0.12 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.23 -0.25 4 6 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 0.16 -0.23 5 6 0.28 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.12 0.00 6 6 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 0.16 0.23 7 1 -0.30 -0.00 0.00 0.01 0.00 -0.00 0.00 0.23 0.11 8 6 -0.26 0.00 -0.00 0.06 0.00 -0.00 0.00 0.13 0.00 9 6 0.05 -0.00 -0.00 -0.15 -0.00 -0.00 -0.00 0.03 0.00 10 1 0.28 -0.00 -0.00 0.99 0.00 -0.00 -0.00 -0.38 0.00 11 1 -0.30 -0.00 -0.00 0.01 0.00 0.00 0.00 0.23 -0.11 12 1 -0.50 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.29 -0.14 13 1 0.18 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.29 -0.00 14 1 -0.50 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.29 0.14 10 11 12 B2 B1 B1 Frequencies -- 676.4127 703.5815 773.3435 Red. masses -- 1.3034 1.8228 1.8256 Frc consts -- 0.3514 0.5316 0.6433 IR Inten -- 43.2925 35.5783 46.0141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.02 -0.15 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.01 0.00 0.08 0.00 -0.00 -0.13 -0.00 0.00 3 6 -0.00 -0.01 -0.02 -0.15 0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 0.01 -0.01 0.08 0.00 0.00 -0.09 -0.00 -0.00 5 6 -0.00 0.01 -0.00 -0.10 -0.00 0.00 0.20 0.00 -0.00 6 6 0.00 0.01 0.01 0.08 -0.00 0.00 -0.09 0.00 -0.00 7 1 0.00 0.02 0.01 0.51 -0.00 -0.00 0.06 0.00 0.00 8 6 -0.00 0.07 0.00 -0.00 -0.00 -0.00 -0.06 0.00 0.00 9 6 0.00 -0.14 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 10 1 -0.00 0.99 0.00 -0.02 -0.00 -0.00 0.07 0.00 0.00 11 1 0.00 0.02 -0.01 0.51 0.00 0.00 0.06 -0.00 0.00 12 1 -0.00 -0.02 -0.01 0.14 0.00 0.00 0.56 -0.00 -0.00 13 1 0.00 0.02 0.00 0.60 -0.00 -0.00 0.53 0.00 0.00 14 1 0.00 -0.02 0.01 0.14 -0.00 0.00 0.56 0.00 -0.00 13 14 15 A1 A2 B1 Frequencies -- 775.4048 852.7768 934.2927 Red. masses -- 5.7164 1.2477 1.4305 Frc consts -- 2.0250 0.5346 0.7357 IR Inten -- 2.6848 0.0000 4.2342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.26 -0.13 -0.07 -0.00 0.00 -0.01 -0.00 0.00 2 6 0.00 -0.00 0.22 -0.00 -0.00 0.00 -0.10 -0.00 -0.00 3 6 -0.00 -0.26 -0.13 0.07 -0.00 -0.00 -0.01 0.00 0.00 4 6 0.00 -0.23 -0.10 0.08 0.00 -0.00 0.10 -0.00 0.00 5 6 -0.00 0.00 -0.12 0.00 0.00 0.00 -0.08 0.00 0.00 6 6 0.00 0.23 -0.10 -0.08 0.00 0.00 0.10 0.00 0.00 7 1 0.00 0.15 0.04 0.51 -0.00 -0.00 -0.56 0.00 0.00 8 6 0.00 -0.00 0.16 -0.00 -0.00 -0.00 0.03 0.00 -0.00 9 6 -0.00 0.00 0.22 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.24 0.00 -0.00 -0.00 -0.02 0.00 -0.00 11 1 0.00 -0.15 0.04 -0.51 -0.00 -0.00 -0.56 -0.00 -0.00 12 1 -0.00 -0.08 -0.45 -0.48 0.00 0.00 0.02 0.00 -0.00 13 1 -0.00 0.00 0.22 0.00 -0.00 0.00 0.58 -0.00 -0.00 14 1 -0.00 0.08 -0.45 0.48 0.00 -0.00 0.02 -0.00 0.00 16 17 18 A2 B1 A1 Frequencies -- 979.9337 998.6241 1017.7796 Red. masses -- 1.3734 1.2978 6.2327 Frc consts -- 0.7771 0.7625 3.8039 IR Inten -- 0.0000 0.1101 0.0362 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.00 0.00 0.08 -0.00 0.00 -0.00 0.01 -0.01 2 6 0.00 0.00 0.00 -0.10 -0.00 0.00 0.00 0.00 0.41 3 6 -0.09 0.00 -0.00 0.08 0.00 -0.00 -0.00 -0.01 -0.01 4 6 0.09 -0.00 0.00 -0.04 0.00 -0.00 0.00 0.33 -0.20 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 6 6 -0.09 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 -0.33 -0.20 7 1 0.47 0.00 -0.00 0.27 -0.00 -0.00 -0.00 -0.35 -0.20 8 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 9 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 10 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 11 1 -0.47 -0.00 -0.00 0.27 0.00 -0.00 -0.00 0.35 -0.20 12 1 0.51 -0.00 -0.00 -0.51 0.00 -0.00 0.00 0.03 -0.05 13 1 -0.00 0.00 0.00 0.56 -0.00 0.00 -0.00 0.00 0.43 14 1 -0.51 -0.00 0.00 -0.51 -0.00 0.00 0.00 -0.03 -0.05 19 20 21 A1 B2 B2 Frequencies -- 1048.4352 1100.9327 1184.8668 Red. masses -- 2.2375 1.5996 1.1372 Frc consts -- 1.4491 1.1423 0.9406 IR Inten -- 4.1064 5.2188 0.0469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 -0.03 -0.00 -0.06 0.06 0.00 -0.03 -0.05 2 6 -0.00 -0.00 -0.12 0.00 0.09 -0.00 -0.00 0.07 -0.00 3 6 0.00 -0.19 -0.03 0.00 -0.06 -0.06 0.00 -0.03 0.05 4 6 0.00 0.09 0.04 -0.00 -0.05 0.10 -0.00 -0.01 -0.01 5 6 -0.00 -0.00 0.02 -0.00 0.06 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.09 0.04 0.00 -0.05 -0.10 -0.00 -0.01 0.01 7 1 0.00 -0.27 0.34 -0.00 0.15 -0.46 0.00 -0.09 0.15 8 6 -0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 -0.00 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 11 1 -0.00 0.27 0.34 -0.00 0.15 0.46 0.00 -0.09 -0.15 12 1 -0.00 -0.39 0.30 -0.00 0.06 -0.28 -0.00 -0.24 0.42 13 1 0.00 -0.00 -0.13 0.00 0.56 -0.00 0.00 0.67 -0.00 14 1 -0.00 0.39 0.30 0.00 0.06 0.28 -0.00 -0.24 -0.42 22 23 24 A1 A1 B2 Frequencies -- 1201.5964 1218.7627 1307.0390 Red. masses -- 1.1966 3.4119 4.6188 Frc consts -- 1.0179 2.9859 4.6489 IR Inten -- 0.0383 1.2863 0.5233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.00 0.07 -0.12 0.00 -0.12 -0.16 2 6 -0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.00 0.17 -0.00 3 6 -0.00 0.04 -0.03 -0.00 -0.07 -0.12 0.00 -0.12 0.16 4 6 0.00 0.02 0.04 -0.00 0.02 0.07 0.00 -0.13 -0.14 5 6 -0.00 0.00 -0.08 -0.00 0.00 0.38 -0.00 0.38 -0.00 6 6 -0.00 -0.02 0.04 -0.00 -0.02 0.07 -0.00 -0.13 0.14 7 1 0.00 -0.29 0.49 0.00 0.09 -0.09 0.00 -0.20 0.25 8 6 0.00 -0.00 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.00 9 6 0.00 0.00 0.03 0.00 -0.00 -0.15 -0.00 0.00 0.00 10 1 -0.00 -0.00 0.03 -0.00 0.00 -0.17 0.00 0.04 0.00 11 1 -0.00 0.29 0.49 0.00 -0.09 -0.09 0.00 -0.20 -0.25 12 1 0.00 0.23 -0.35 -0.00 0.18 -0.57 0.00 0.20 -0.39 13 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 -0.27 -0.00 14 1 -0.00 -0.23 -0.35 -0.00 -0.18 -0.57 0.00 0.20 0.39 25 26 27 B2 B2 A1 Frequencies -- 1357.3268 1477.4964 1525.6378 Red. masses -- 1.4763 2.1415 2.1464 Frc consts -- 1.6025 2.7544 2.9435 IR Inten -- 0.2793 4.3137 13.9370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 -0.00 -0.02 -0.16 -0.00 -0.10 -0.10 2 6 0.00 -0.10 -0.00 0.00 -0.10 -0.00 0.00 0.00 0.10 3 6 0.00 -0.00 -0.03 -0.00 -0.02 0.16 0.00 0.10 -0.10 4 6 -0.00 0.03 0.11 0.00 0.06 -0.09 0.00 -0.10 -0.08 5 6 -0.00 0.06 -0.00 0.00 -0.15 -0.00 0.00 -0.00 0.14 6 6 -0.00 0.03 -0.11 -0.00 0.06 0.09 -0.00 0.10 -0.08 7 1 0.00 -0.32 0.49 0.00 0.18 -0.08 0.00 -0.18 0.42 8 6 -0.00 -0.01 -0.00 -0.00 0.02 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 -0.03 10 1 0.00 0.01 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.04 11 1 0.00 -0.32 -0.49 -0.00 0.18 0.08 -0.00 0.18 0.42 12 1 -0.00 0.12 -0.25 -0.00 0.30 -0.36 -0.00 -0.20 0.44 13 1 0.00 0.33 -0.00 0.00 0.62 -0.00 0.00 0.00 0.12 14 1 0.00 0.12 0.25 -0.00 0.30 0.36 0.00 0.20 0.44 28 29 30 B2 A1 A1 Frequencies -- 1608.3824 1638.0162 2193.8609 Red. masses -- 4.9763 5.3025 6.1071 Frc consts -- 7.5847 8.3824 17.3183 IR Inten -- 1.3662 1.9737 11.2086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 -0.05 0.00 -0.07 -0.27 -0.00 0.00 0.01 2 6 -0.00 0.37 0.00 0.00 -0.00 0.14 -0.00 -0.00 -0.00 3 6 0.00 -0.20 0.05 -0.00 0.07 -0.27 0.00 -0.00 0.01 4 6 -0.00 0.17 0.11 -0.00 0.07 0.28 -0.00 -0.00 -0.01 5 6 -0.00 -0.24 -0.00 -0.00 0.00 -0.20 -0.00 0.00 -0.09 6 6 -0.00 0.17 -0.11 -0.00 -0.07 0.28 0.00 0.00 -0.01 7 1 0.00 -0.07 0.31 -0.00 0.27 -0.29 0.00 -0.00 -0.00 8 6 0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.55 9 6 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.39 10 1 -0.00 -0.02 0.00 0.00 -0.00 0.03 0.00 -0.00 -0.73 11 1 0.00 -0.07 -0.31 0.00 -0.27 -0.29 0.00 0.00 -0.00 12 1 0.00 -0.07 -0.23 -0.00 -0.25 0.27 0.00 0.00 0.00 13 1 -0.00 -0.57 0.00 0.00 0.00 0.16 -0.00 0.00 -0.00 14 1 0.00 -0.07 0.23 0.00 0.25 0.27 0.00 -0.00 0.00 31 32 33 A1 B2 A1 Frequencies -- 3163.4991 3172.3058 3182.4704 Red. masses -- 1.0856 1.0885 1.0921 Frc consts -- 6.4012 6.4541 6.5170 IR Inten -- 0.2425 5.0787 14.4728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 -0.05 0.03 -0.00 0.02 -0.01 2 6 0.00 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.06 3 6 0.00 0.04 0.02 -0.00 -0.05 -0.03 -0.00 -0.02 -0.01 4 6 0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.00 0.03 -0.02 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.01 0.01 0.00 0.02 0.01 -0.00 -0.03 -0.02 7 1 -0.00 -0.16 -0.09 -0.00 -0.27 -0.15 0.00 0.38 0.22 8 6 -0.00 -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 -0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 0.16 -0.09 0.00 -0.27 0.15 0.00 -0.38 0.22 12 1 -0.00 -0.45 -0.26 0.00 0.55 0.31 0.00 0.23 0.13 13 1 -0.00 0.00 0.63 0.00 -0.00 0.00 -0.00 0.00 0.68 14 1 -0.00 0.45 -0.26 -0.00 0.55 -0.31 0.00 -0.23 0.13 34 35 36 B2 A1 A1 Frequencies -- 3190.4263 3194.0247 3460.5410 Red. masses -- 1.0937 1.0969 1.1580 Frc consts -- 6.5594 6.5930 8.1703 IR Inten -- 14.7655 3.3883 97.2085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.02 0.00 -0.03 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 -0.00 3 6 0.00 -0.02 -0.02 0.00 0.03 0.02 0.00 -0.00 0.00 4 6 0.00 -0.05 0.03 -0.00 0.04 -0.02 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.05 -0.03 0.00 -0.04 -0.02 0.00 0.00 -0.00 7 1 0.00 0.55 0.32 0.00 0.45 0.26 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.11 10 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.99 11 1 -0.00 0.55 -0.32 0.00 -0.45 0.26 0.00 0.00 -0.00 12 1 0.00 0.27 0.16 -0.00 -0.35 -0.20 -0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.00 0.00 -0.36 0.00 -0.00 0.00 14 1 -0.00 0.27 -0.16 -0.00 0.35 -0.20 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 Molecular mass: 102.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 315.636188 1175.931864 1491.568052 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27441 0.07366 0.05807 Rotational constants (GHZ): 5.71779 1.53473 1.20996 Zero-point vibrational energy 286105.5 (Joules/Mol) 68.38084 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 200.09 231.60 524.62 591.09 680.68 (Kelvin) 772.80 790.98 894.65 918.00 973.21 1012.30 1112.67 1115.63 1226.96 1344.24 1409.91 1436.80 1464.36 1508.46 1584.00 1704.76 1728.83 1753.53 1880.54 1952.89 2125.79 2195.05 2314.10 2356.74 3156.48 4551.57 4564.24 4578.87 4590.31 4595.49 4978.95 Zero-point correction= 0.108972 (Hartree/Particle) Thermal correction to Energy= 0.115427 Thermal correction to Enthalpy= 0.116371 Thermal correction to Gibbs Free Energy= 0.079191 Sum of electronic and zero-point Energies= -308.376392 Sum of electronic and thermal Energies= -308.369937 Sum of electronic and thermal Enthalpies= -308.368993 Sum of electronic and thermal Free Energies= -308.406173 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.432 25.296 78.252 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.778 Rotational 0.889 2.981 26.429 Vibrational 70.654 19.334 12.045 Vibration 1 0.615 1.914 2.817 Vibration 2 0.622 1.890 2.538 Vibration 3 0.738 1.545 1.102 Vibration 4 0.775 1.447 0.924 Vibration 5 0.830 1.310 0.729 Vibration 6 0.892 1.168 0.572 Vibration 7 0.905 1.140 0.545 Q Log10(Q) Ln(Q) Total Bot 0.375522D-36 -36.425364 -83.872501 Total V=0 0.499051D+14 13.698145 31.541144 Vib (Bot) 0.695922D-49 -49.157440 -113.189188 Vib (Bot) 1 0.146251D+01 0.165099 0.380156 Vib (Bot) 2 0.125555D+01 0.098833 0.227571 Vib (Bot) 3 0.501123D+00 -0.300055 -0.690903 Vib (Bot) 4 0.430381D+00 -0.366147 -0.843085 Vib (Bot) 5 0.355598D+00 -0.449041 -1.033956 Vib (Bot) 6 0.295773D+00 -0.529042 -1.218164 Vib (Bot) 7 0.285521D+00 -0.544363 -1.253441 Vib (V=0) 0.924846D+01 0.966069 2.224457 Vib (V=0) 1 0.204562D+01 0.310825 0.715701 Vib (V=0) 2 0.185144D+01 0.267510 0.615965 Vib (V=0) 3 0.120790D+01 0.082032 0.188885 Vib (V=0) 4 0.115972D+01 0.064352 0.148177 Vib (V=0) 5 0.111355D+01 0.046712 0.107557 Vib (V=0) 6 0.108093D+01 0.033798 0.077823 Vib (V=0) 7 0.107578D+01 0.031723 0.073045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405186D+08 7.607654 17.517271 Rotational 0.133175D+06 5.124422 11.799417 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042399 0.000005452 -0.000000000 2 6 -0.000114435 -0.000065391 0.000000000 3 6 0.000026222 0.000033760 -0.000000000 4 6 -0.000023303 0.000153556 0.000000000 5 6 0.000115139 0.000065794 -0.000000000 6 6 0.000120464 -0.000098035 0.000000000 7 1 0.000009031 0.000061180 -0.000000000 8 6 -0.000169814 -0.000097037 0.000000000 9 6 -0.000116822 -0.000066755 0.000000000 10 1 -0.000016928 -0.000009673 0.000000000 11 1 0.000057294 -0.000023280 -0.000000000 12 1 0.000033688 0.000005770 0.000000000 13 1 0.000014991 0.000008566 -0.000000000 14 1 0.000022074 0.000026095 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169814 RMS 0.000060529 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000349630 RMS 0.000061935 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 --- 0.01534 0.01628 0.01685 0.01815 0.02308 Eigenvalues --- 0.02353 0.02597 0.02798 0.02827 0.03147 Eigenvalues --- 0.04298 0.05832 0.09192 0.10906 0.11390 Eigenvalues --- 0.11782 0.12382 0.12701 0.16842 0.19450 Eigenvalues --- 0.19519 0.19614 0.27728 0.34556 0.35405 Eigenvalues --- 0.35661 0.35762 0.35828 0.36235 0.40931 Eigenvalues --- 0.40963 0.42103 0.45299 0.45988 0.50489 Eigenvalues --- 1.06876 Angle between quadratic step and forces= 24.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030695 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63029 0.00004 0.00000 0.00012 0.00012 2.63041 R2 2.62291 -0.00001 0.00000 -0.00002 -0.00002 2.62288 R3 2.04742 -0.00001 0.00000 -0.00001 -0.00001 2.04741 R4 2.63029 0.00004 0.00000 0.00012 0.00012 2.63041 R5 2.04735 -0.00002 0.00000 -0.00007 -0.00007 2.04728 R6 2.62291 -0.00001 0.00000 -0.00002 -0.00002 2.62288 R7 2.04742 -0.00001 0.00000 -0.00001 -0.00001 2.04741 R8 2.65056 -0.00016 0.00000 -0.00032 -0.00032 2.65024 R9 2.04572 0.00006 0.00000 0.00017 0.00017 2.04589 R10 2.65056 -0.00016 0.00000 -0.00032 -0.00032 2.65024 R11 2.69966 -0.00035 0.00000 -0.00089 -0.00089 2.69878 R12 2.04572 0.00006 0.00000 0.00017 0.00017 2.04589 R13 2.27157 -0.00015 0.00000 -0.00013 -0.00013 2.27144 R14 2.00854 -0.00002 0.00000 -0.00005 -0.00005 2.00849 A1 2.09921 0.00001 0.00000 0.00012 0.00012 2.09933 A2 2.09550 0.00003 0.00000 0.00021 0.00021 2.09571 A3 2.08848 -0.00004 0.00000 -0.00033 -0.00033 2.08815 A4 2.09102 -0.00008 0.00000 -0.00033 -0.00033 2.09069 A5 2.09608 0.00004 0.00000 0.00016 0.00016 2.09625 A6 2.09608 0.00004 0.00000 0.00016 0.00016 2.09625 A7 2.09921 0.00001 0.00000 0.00012 0.00012 2.09933 A8 2.09550 0.00003 0.00000 0.00021 0.00021 2.09571 A9 2.08848 -0.00004 0.00000 -0.00033 -0.00033 2.08815 A10 2.09995 -0.00000 0.00000 0.00001 0.00001 2.09996 A11 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A12 2.08111 -0.00001 0.00000 -0.00002 -0.00002 2.08109 A13 2.07704 0.00006 0.00000 0.00007 0.00007 2.07711 A14 2.10307 -0.00003 0.00000 -0.00003 -0.00003 2.10304 A15 2.10307 -0.00003 0.00000 -0.00003 -0.00003 2.10304 A16 2.09995 -0.00000 0.00000 0.00001 0.00001 2.09996 A17 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A18 2.08111 -0.00001 0.00000 -0.00002 -0.00002 2.08109 A19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 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 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-2.772102D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 -DE/DX = 0.0 ! ! R2 R(1,6) 1.388 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.388 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4026 -DE/DX = -0.0002 ! ! R9 R(4,11) 1.0825 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.4026 -DE/DX = -0.0002 ! ! R11 R(5,8) 1.4286 -DE/DX = -0.0003 ! ! R12 R(6,7) 1.0825 -DE/DX = 0.0001 ! ! R13 R(8,9) 1.2021 -DE/DX = -0.0002 ! ! R14 R(9,10) 1.0629 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2757 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.0633 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.661 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8064 -DE/DX = -0.0001 ! ! A5 A(1,2,13) 120.0968 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.0968 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2757 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0633 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.661 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3184 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.4425 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.2391 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.0055 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 120.4973 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.4973 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3184 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.4425 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.2391 -DE/DX = 0.0 ! ! A19 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(8,9,10,7,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! A22 L(8,9,10,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 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(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 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 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.291272D+00 0.740339D+00 0.246950D+01 x -0.252895D+00 -0.642794D+00 -0.214413D+01 y -0.144511D+00 -0.367311D+00 -0.122522D+01 z 0.000000D+00 0.000000D+00 0.000000D+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 0.944937D+02 0.140025D+02 0.155799D+02 aniso 0.787045D+02 0.116628D+02 0.129766D+02 xx 0.129307D+03 0.191613D+02 0.213198D+02 yx 0.233029D+02 0.345313D+01 0.384213D+01 yy 0.101842D+03 0.150915D+02 0.167916D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.523320D+02 0.775480D+01 0.862838D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.02758221 -0.04826887 -0.08171760 6 1.15663216 -2.02410629 1.23727505 6 2.28568211 -3.99994370 -0.08171760 6 2.28974539 -4.00705443 -2.70461173 6 1.15663216 -2.02410629 -4.04976302 6 0.02351894 -0.04115814 -2.70461173 1 -0.85311882 1.49295794 -3.73561253 6 1.15663216 -2.02410629 -6.74942631 6 1.15663216 -2.02410629 -9.02100091 1 1.15663216 -2.02410629 -11.02953907 1 3.16638315 -5.54117052 -3.73561253 1 3.16680968 -5.54191695 0.93703204 1 1.15663216 -2.02410629 3.28462737 1 -0.85354536 1.49370438 0.93703204 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.291272D+00 0.740339D+00 0.246950D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.291272D+00 0.740339D+00 0.246950D+01 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 0.944937D+02 0.140025D+02 0.155799D+02 aniso 0.787045D+02 0.116628D+02 0.129766D+02 xx 0.612414D+02 0.907504D+01 0.100973D+02 yx -0.155915D+02 -0.231042D+01 -0.257069D+01 yy 0.796171D+02 0.117980D+02 0.131271D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.142623D+03 0.211345D+02 0.235153D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C8H6\ESSELMAN\18-Jan-20 25\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\C8H6 phenyl acetylene\\0,1\C,0.0521413954,-0.004088205,0.\C ,0.0435918127,-1.3959518152,0.\C,1.2470764022,-2.0952244714,0.\C,2.454 3270676,-1.4103584684,0.\C,2.4727451642,-0.0078641888,0.\C,1.255091675 6,0.6883034721,0.\H,1.2648928897,1.7708072773,0.\C,3.7131175689,0.7009 200409,0.\C,4.7568027069,1.297311547,0.\H,5.6796345699,1.824644039,0.\ H,3.3919217304,-1.9514932021,0.\H,1.2452799406,-3.1786696245,0.\H,-0.8 970733936,-1.9334747891,0.\H,-0.8822003237,0.544420846,0.\\Version=ES6 4L-G16RevC.01\State=1-A1\HF=-308.485364\RMSD=4.318e-09\RMSF=6.053e-05\ ZeroPoint=0.1089718\Thermal=0.1154271\ETot=-308.3699369\HTot=-308.3689 927\GTot=-308.4061729\Dipole=-0.2528946,-0.1445112,0.\DipoleDeriv=0.08 55877,-0.0892427,0.,-0.0842174,-0.0476289,0.,0.,0.,-0.1297542,0.005857 1,0.0122155,0.,0.0122155,-0.0085398,0.,0.,0.,-0.1268411,-0.089163,0.01 87607,0.,0.0137354,0.1271217,0.,0.,0.,-0.1297542,-0.0066311,-0.0995901 ,0.,-0.0470458,-0.0402962,0.,0.,0.,-0.1054532,0.2272424,0.1006325,0.,0 .1006326,0.1086399,0.,0.,0.,0.02612,-0.095757,0.0054748,0.,-0.0470695, 0.0488297,0.,0.,0.,-0.1054532,0.0733519,-0.0115739,0.,0.0012026,-0.059 4323,0.,0.,0.,0.1321782,0.2390165,0.2084936,0.,0.2084935,-0.0067082,0. ,0.,0.,-0.0669233,-0.5918458,-0.2073832,0.,-0.2073831,-0.3474299,0.,0. 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00577,0.,-0.00001499,-0.00000857,0.,-0.00002207,-0.00002609,0.\\\@ The archive entry for this job was punched. Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 14 minutes 3.9 seconds. Elapsed time: 0 days 0 hours 14 minutes 8.2 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 18 14:26:30 2025.