Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124571/Gau-24659.inp" -scrdir="/scratch/webmo-13362/124571/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24660. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=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; 1/14=-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; ------------ C6H6 benzene ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,11) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 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 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 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(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 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 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 1 0 3.411274 0.000000 -0.545000 9 1 0 3.411274 0.000000 1.969500 10 1 0 1.233653 0.000000 3.226750 11 1 0 -0.943968 0.000000 1.969500 12 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 H 3.454536 2.184034 1.090000 2.184034 3.454536 11 H 2.184034 1.090000 2.184034 3.454536 3.939000 12 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 H 2.184034 2.514500 0.000000 9 H 3.454536 4.355242 2.514500 0.000000 10 H 3.939000 5.029000 4.355242 2.514500 0.000000 11 H 3.454536 4.355242 5.029000 4.355242 2.514500 12 H 2.184034 2.514500 4.355242 5.029000 4.355242 11 12 11 H 0.000000 12 H 2.514500 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.424500 0.000000 2 6 0 1.233653 0.712250 0.000000 3 6 0 1.233653 -0.712250 0.000000 4 6 0 0.000000 -1.424500 0.000000 5 6 0 -1.233653 -0.712250 0.000000 6 6 0 -1.233653 0.712250 0.000000 7 1 0 -2.177621 1.257250 0.000000 8 1 0 -2.177621 -1.257250 0.000000 9 1 0 0.000000 -2.514500 0.000000 10 1 0 2.177621 -1.257250 0.000000 11 1 0 2.177621 1.257250 0.000000 12 1 0 0.000000 2.514500 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 5.4832511 2.7416256 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.7225830167 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 5.33D-04 NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 23 16 5 7 5 7 23 16 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (E2G) (E2G) (B1U) (B2U) (A2G) (A2U) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (B2U) (A1G) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=15740832. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.244520319 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0119 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2U) (A2G) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.19516 -10.19494 -10.19494 -10.19449 -10.19449 Alpha occ. eigenvalues -- -10.19427 -0.83317 -0.73332 -0.73332 -0.59475 Alpha occ. eigenvalues -- -0.59475 -0.51184 -0.46492 -0.43069 -0.41518 Alpha occ. eigenvalues -- -0.41518 -0.35058 -0.34126 -0.34126 -0.24288 Alpha occ. eigenvalues -- -0.24288 Alpha virt. eigenvalues -- -0.00237 -0.00237 0.09153 0.14437 0.14437 Alpha virt. eigenvalues -- 0.14987 0.17540 0.17540 0.18358 0.29160 Alpha virt. eigenvalues -- 0.29160 0.30397 0.30397 0.48246 0.51735 Alpha virt. eigenvalues -- 0.52968 0.53769 0.54170 0.58922 0.58922 Alpha virt. eigenvalues -- 0.59253 0.60468 0.60468 0.62208 0.62208 Alpha virt. eigenvalues -- 0.66496 0.66496 0.73987 0.82958 0.83981 Alpha virt. eigenvalues -- 0.83981 0.87077 0.87077 0.92784 0.92784 Alpha virt. eigenvalues -- 0.93712 0.93917 1.07331 1.07331 1.12517 Alpha virt. eigenvalues -- 1.12517 1.18014 1.26287 1.40749 1.42262 Alpha virt. eigenvalues -- 1.42262 1.47862 1.47862 1.51281 1.51281 Alpha virt. eigenvalues -- 1.74953 1.76525 1.85216 1.86506 1.96109 Alpha virt. eigenvalues -- 1.96109 2.02254 2.02254 2.11366 2.11366 Alpha virt. eigenvalues -- 2.13087 2.13087 2.28182 2.28182 2.28455 Alpha virt. eigenvalues -- 2.52946 2.52946 2.60271 2.65149 2.65149 Alpha virt. eigenvalues -- 2.69082 2.69082 2.74479 2.98327 3.32848 Alpha virt. eigenvalues -- 4.05119 4.10961 4.10961 4.32414 4.32414 Alpha virt. eigenvalues -- 4.64112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867334 0.539967 -0.031636 -0.035569 -0.031636 0.539967 2 C 0.539967 4.867334 0.539967 -0.031636 -0.035569 -0.031636 3 C -0.031636 0.539967 4.867334 0.539967 -0.031636 -0.035569 4 C -0.035569 -0.031636 0.539967 4.867334 0.539967 -0.031636 5 C -0.031636 -0.035569 -0.031636 0.539967 4.867334 0.539967 6 C 0.539967 -0.031636 -0.035569 -0.031636 0.539967 4.867334 7 H -0.041865 0.004214 0.000450 0.004214 -0.041865 0.358365 8 H 0.004214 0.000450 0.004214 -0.041865 0.358365 -0.041865 9 H 0.000450 0.004214 -0.041865 0.358365 -0.041865 0.004214 10 H 0.004214 -0.041865 0.358365 -0.041865 0.004214 0.000450 11 H -0.041865 0.358365 -0.041865 0.004214 0.000450 0.004214 12 H 0.358365 -0.041865 0.004214 0.000450 0.004214 -0.041865 7 8 9 10 11 12 1 C -0.041865 0.004214 0.000450 0.004214 -0.041865 0.358365 2 C 0.004214 0.000450 0.004214 -0.041865 0.358365 -0.041865 3 C 0.000450 0.004214 -0.041865 0.358365 -0.041865 0.004214 4 C 0.004214 -0.041865 0.358365 -0.041865 0.004214 0.000450 5 C -0.041865 0.358365 -0.041865 0.004214 0.000450 0.004214 6 C 0.358365 -0.041865 0.004214 0.000450 0.004214 -0.041865 7 H 0.594645 -0.004903 -0.000153 0.000012 -0.000153 -0.004903 8 H -0.004903 0.594645 -0.004903 -0.000153 0.000012 -0.000153 9 H -0.000153 -0.004903 0.594645 -0.004903 -0.000153 0.000012 10 H 0.000012 -0.000153 -0.004903 0.594645 -0.004903 -0.000153 11 H -0.000153 0.000012 -0.000153 -0.004903 0.594645 -0.004903 12 H -0.004903 -0.000153 0.000012 -0.000153 -0.004903 0.594645 Mulliken charges: 1 1 C -0.131940 2 C -0.131940 3 C -0.131940 4 C -0.131940 5 C -0.131940 6 C -0.131940 7 H 0.131940 8 H 0.131940 9 H 0.131940 10 H 0.131940 11 H 0.131940 12 H 0.131940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 471.7600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2310 YY= -31.2310 ZZ= -38.9759 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5817 YY= 2.5817 ZZ= -5.1633 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -277.3233 YYYY= -277.3233 ZZZZ= -40.7665 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.4411 XXZZ= -62.4806 YYZZ= -62.4806 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.997225830167D+02 E-N=-9.364311521698D+02 KE= 2.295023915870D+02 Symmetry AG KE= 7.395841546860D+01 Symmetry B1G KE= 3.741491929800D+01 Symmetry B2G KE= 2.219581805656D+00 Symmetry B3G KE= 2.219581805656D+00 Symmetry AU KE=-2.975612939141D-16 Symmetry B1U KE= 1.857057431036D+00 Symmetry B2U KE= 7.169460494160D+01 Symmetry B3U KE= 4.013823083648D+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 0.019667365 0.000000000 0.011354959 2 6 0.019667365 0.000000000 -0.011354959 3 6 0.000000000 0.000000000 -0.022709917 4 6 -0.019667365 0.000000000 -0.011354959 5 6 -0.019667365 0.000000000 0.011354959 6 6 0.000000000 0.000000000 0.022709917 7 1 0.000000000 0.000000000 0.002559695 8 1 -0.002216761 0.000000000 0.001279847 9 1 -0.002216761 0.000000000 -0.001279847 10 1 0.000000000 0.000000000 -0.002559695 11 1 0.002216761 0.000000000 -0.001279847 12 1 0.002216761 0.000000000 0.001279847 ------------------------------------------------------------------- Cartesian Forces: Max 0.022709917 RMS 0.009329991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025269612 RMS 0.008466308 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38396 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-9.08309126D-03 EMin= 1.76466770D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02963584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.81D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02527 0.00000 -0.05918 -0.05918 2.63273 R2 2.69191 -0.02527 0.00000 -0.05918 -0.05918 2.63273 R3 2.05980 -0.00256 0.00000 -0.00717 -0.00717 2.05264 R4 2.69191 -0.02527 0.00000 -0.05918 -0.05918 2.63273 R5 2.05980 -0.00256 0.00000 -0.00717 -0.00717 2.05264 R6 2.69191 -0.02527 0.00000 -0.05918 -0.05918 2.63273 R7 2.05980 -0.00256 0.00000 -0.00717 -0.00717 2.05264 R8 2.69191 -0.02527 0.00000 -0.05918 -0.05918 2.63273 R9 2.05980 -0.00256 0.00000 -0.00717 -0.00717 2.05264 R10 2.69191 -0.02527 0.00000 -0.05918 -0.05918 2.63273 R11 2.05980 -0.00256 0.00000 -0.00717 -0.00717 2.05264 R12 2.05980 -0.00256 0.00000 -0.00717 -0.00717 2.05264 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 0.025270 0.000450 NO RMS Force 0.008466 0.000300 NO Maximum Displacement 0.066348 0.001800 NO RMS Displacement 0.029636 0.001200 NO Predicted change in Energy=-4.638387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027122 0.000000 0.015659 2 6 0 0.027122 0.000000 1.408841 3 6 0 1.233653 0.000000 2.105432 4 6 0 2.440184 0.000000 1.408841 5 6 0 2.440184 0.000000 0.015659 6 6 0 1.233653 0.000000 -0.680932 7 1 0 1.233653 0.000000 -1.767140 8 1 0 3.380868 0.000000 -0.527445 9 1 0 3.380868 0.000000 1.951945 10 1 0 1.233653 0.000000 3.191640 11 1 0 -0.913562 0.000000 1.951945 12 1 0 -0.913562 0.000000 -0.527445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393182 0.000000 3 C 2.413062 1.393182 0.000000 4 C 2.786364 2.413062 1.393182 0.000000 5 C 2.413062 2.786364 2.413062 1.393182 0.000000 6 C 1.393182 2.413062 2.786364 2.413062 1.393182 7 H 2.152694 3.397437 3.872572 3.397437 2.152694 8 H 3.397437 3.872572 3.397437 2.152694 1.086208 9 H 3.872572 3.397437 2.152694 1.086208 2.152694 10 H 3.397437 2.152694 1.086208 2.152694 3.397437 11 H 2.152694 1.086208 2.152694 3.397437 3.872572 12 H 1.086208 2.152694 3.397437 3.872572 3.397437 6 7 8 9 10 6 C 0.000000 7 H 1.086208 0.000000 8 H 2.152694 2.479390 0.000000 9 H 3.397437 4.294430 2.479390 0.000000 10 H 3.872572 4.958780 4.294430 2.479390 0.000000 11 H 3.397437 4.294430 4.958780 4.294430 2.479390 12 H 2.152694 2.479390 4.294430 4.958780 4.294430 11 12 11 H 0.000000 12 H 2.479390 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.393182 0.000000 2 6 0 1.206531 0.696591 0.000000 3 6 0 1.206531 -0.696591 0.000000 4 6 0 0.000000 -1.393182 0.000000 5 6 0 -1.206531 -0.696591 0.000000 6 6 0 -1.206531 0.696591 0.000000 7 1 0 -2.147215 1.239695 0.000000 8 1 0 -2.147215 -1.239695 0.000000 9 1 0 0.000000 -2.479390 0.000000 10 1 0 2.147215 -1.239695 0.000000 11 1 0 2.147215 1.239695 0.000000 12 1 0 0.000000 2.479390 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7130226 5.7130226 2.8565113 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.6346473858 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 4.31D-04 NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 23 16 5 7 5 7 23 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/124571/Gau-24660.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 (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in symmetry-blocked form, NReq=15740832. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.248591610 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0098 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 -0.002392301 0.000000000 -0.001381196 2 6 -0.002392301 0.000000000 0.001381196 3 6 0.000000000 0.000000000 0.002762391 4 6 0.002392301 0.000000000 0.001381196 5 6 0.002392301 0.000000000 -0.001381196 6 6 0.000000000 0.000000000 -0.002762391 7 1 0.000000000 0.000000000 -0.000622510 8 1 0.000539109 0.000000000 -0.000311255 9 1 0.000539109 0.000000000 0.000311255 10 1 0.000000000 0.000000000 0.000622510 11 1 -0.000539109 0.000000000 0.000311255 12 1 -0.000539109 0.000000000 -0.000311255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002762391 RMS 0.001156022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003384901 RMS 0.001147222 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.07D-03 DEPred=-4.64D-03 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3807D-01 Trust test= 8.78D-01 RLast= 1.46D-01 DXMaxT set to 4.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34885 0.38269 Eigenvalues --- 0.38269 0.41790 0.41790 0.41790 0.48377 RFO step: Lambda=-1.01297092D-06 EMin= 1.76466770D-02 Quartic linear search produced a step of -0.11081. Iteration 1 RMS(Cart)= 0.00342317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.67D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 0.00338 0.00656 -0.00008 0.00648 2.63921 R2 2.63273 0.00338 0.00656 -0.00008 0.00648 2.63921 R3 2.05264 0.00062 0.00079 0.00069 0.00149 2.05412 R4 2.63273 0.00338 0.00656 -0.00008 0.00648 2.63921 R5 2.05264 0.00062 0.00079 0.00069 0.00149 2.05412 R6 2.63273 0.00338 0.00656 -0.00008 0.00648 2.63921 R7 2.05264 0.00062 0.00079 0.00069 0.00149 2.05412 R8 2.63273 0.00338 0.00656 -0.00008 0.00648 2.63921 R9 2.05264 0.00062 0.00079 0.00069 0.00149 2.05412 R10 2.63273 0.00338 0.00656 -0.00008 0.00648 2.63921 R11 2.05264 0.00062 0.00079 0.00069 0.00149 2.05412 R12 2.05264 0.00062 0.00079 0.00069 0.00149 2.05412 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 0.003385 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.007966 0.001800 NO RMS Displacement 0.003423 0.001200 NO Predicted change in Energy=-7.336144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024152 0.000000 0.013944 2 6 0 0.024152 0.000000 1.410556 3 6 0 1.233653 0.000000 2.108862 4 6 0 2.443154 0.000000 1.410556 5 6 0 2.443154 0.000000 0.013944 6 6 0 1.233653 0.000000 -0.684362 7 1 0 1.233653 0.000000 -1.771356 8 1 0 3.384519 0.000000 -0.529553 9 1 0 3.384519 0.000000 1.954053 10 1 0 1.233653 0.000000 3.195856 11 1 0 -0.917213 0.000000 1.954053 12 1 0 -0.917213 0.000000 -0.529553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396612 0.000000 3 C 2.419003 1.396612 0.000000 4 C 2.793224 2.419003 1.396612 0.000000 5 C 2.419003 2.793224 2.419003 1.396612 0.000000 6 C 1.396612 2.419003 2.793224 2.419003 1.396612 7 H 2.156430 3.404035 3.880218 3.404035 2.156430 8 H 3.404035 3.880218 3.404035 2.156430 1.086994 9 H 3.880218 3.404035 2.156430 1.086994 2.156430 10 H 3.404035 2.156430 1.086994 2.156430 3.404035 11 H 2.156430 1.086994 2.156430 3.404035 3.880218 12 H 1.086994 2.156430 3.404035 3.880218 3.404035 6 7 8 9 10 6 C 0.000000 7 H 1.086994 0.000000 8 H 2.156430 2.483606 0.000000 9 H 3.404035 4.301731 2.483606 0.000000 10 H 3.880218 4.967212 4.301731 2.483606 0.000000 11 H 3.404035 4.301731 4.967212 4.301731 2.483606 12 H 2.156430 2.483606 4.301731 4.967212 4.301731 11 12 11 H 0.000000 12 H 2.483606 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396612 0.000000 2 6 0 1.209501 0.698306 0.000000 3 6 0 1.209501 -0.698306 0.000000 4 6 0 0.000000 -1.396612 0.000000 5 6 0 -1.209501 -0.698306 0.000000 6 6 0 -1.209501 0.698306 0.000000 7 1 0 -2.150866 1.241803 0.000000 8 1 0 -2.150866 -1.241803 0.000000 9 1 0 0.000000 -2.483606 0.000000 10 1 0 2.150866 -1.241803 0.000000 11 1 0 2.150866 1.241803 0.000000 12 1 0 0.000000 2.483606 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6868135 5.6868135 2.8434067 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1877450438 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 4.41D-04 NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 23 16 5 7 5 7 23 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/124571/Gau-24660.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 (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) Keep R1 ints in memory in symmetry-blocked form, NReq=15740832. 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) = -232.248660018 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0101 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 0.000013404 0.000000000 0.000007739 2 6 0.000013404 0.000000000 -0.000007739 3 6 0.000000000 0.000000000 -0.000015477 4 6 -0.000013404 0.000000000 -0.000007739 5 6 -0.000013404 0.000000000 0.000007739 6 6 0.000000000 0.000000000 0.000015477 7 1 0.000000000 0.000000000 -0.000013718 8 1 0.000011880 0.000000000 -0.000006859 9 1 0.000011880 0.000000000 0.000006859 10 1 0.000000000 0.000000000 0.000013718 11 1 -0.000011880 0.000000000 0.000006859 12 1 -0.000011880 0.000000000 -0.000006859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015477 RMS 0.000008443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013718 RMS 0.000004610 Search for a local minimum. Step number 3 out of a maximum of 64 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= -6.84D-05 DEPred=-7.34D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 7.3675D-01 4.8859D-02 Trust test= 9.32D-01 RLast= 1.63D-02 DXMaxT set to 4.38D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34829 0.38283 Eigenvalues --- 0.38283 0.41790 0.41790 0.41790 0.52051 RFO step: Lambda= 0.00000000D+00 EMin= 1.76466770D-02 Quartic linear search produced a step of 0.00040. Iteration 1 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.89D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63921 0.00000 0.00000 -0.00001 0.00000 2.63921 R2 2.63921 0.00000 0.00000 -0.00001 0.00000 2.63921 R3 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R4 2.63921 0.00000 0.00000 -0.00001 0.00000 2.63921 R5 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R6 2.63921 0.00000 0.00000 -0.00001 0.00000 2.63921 R7 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R8 2.63921 0.00000 0.00000 -0.00001 0.00000 2.63921 R9 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R10 2.63921 0.00000 0.00000 -0.00001 0.00000 2.63921 R11 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R12 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.646377D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3966 -DE/DX = 0.0 ! ! R3 R(1,12) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3966 -DE/DX = 0.0 ! ! R5 R(2,11) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3966 -DE/DX = 0.0 ! ! R7 R(3,10) 1.087 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3966 -DE/DX = 0.0 ! ! R9 R(4,9) 1.087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.0 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.0 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.0 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.0 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 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(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 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 0.024152 0.000000 0.013944 2 6 0 0.024152 0.000000 1.410556 3 6 0 1.233653 0.000000 2.108862 4 6 0 2.443154 0.000000 1.410556 5 6 0 2.443154 0.000000 0.013944 6 6 0 1.233653 0.000000 -0.684362 7 1 0 1.233653 0.000000 -1.771356 8 1 0 3.384519 0.000000 -0.529553 9 1 0 3.384519 0.000000 1.954053 10 1 0 1.233653 0.000000 3.195856 11 1 0 -0.917213 0.000000 1.954053 12 1 0 -0.917213 0.000000 -0.529553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396612 0.000000 3 C 2.419003 1.396612 0.000000 4 C 2.793224 2.419003 1.396612 0.000000 5 C 2.419003 2.793224 2.419003 1.396612 0.000000 6 C 1.396612 2.419003 2.793224 2.419003 1.396612 7 H 2.156430 3.404035 3.880218 3.404035 2.156430 8 H 3.404035 3.880218 3.404035 2.156430 1.086994 9 H 3.880218 3.404035 2.156430 1.086994 2.156430 10 H 3.404035 2.156430 1.086994 2.156430 3.404035 11 H 2.156430 1.086994 2.156430 3.404035 3.880218 12 H 1.086994 2.156430 3.404035 3.880218 3.404035 6 7 8 9 10 6 C 0.000000 7 H 1.086994 0.000000 8 H 2.156430 2.483606 0.000000 9 H 3.404035 4.301731 2.483606 0.000000 10 H 3.880218 4.967212 4.301731 2.483606 0.000000 11 H 3.404035 4.301731 4.967212 4.301731 2.483606 12 H 2.156430 2.483606 4.301731 4.967212 4.301731 11 12 11 H 0.000000 12 H 2.483606 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396612 0.000000 2 6 0 1.209501 0.698306 0.000000 3 6 0 1.209501 -0.698306 0.000000 4 6 0 0.000000 -1.396612 0.000000 5 6 0 -1.209501 -0.698306 0.000000 6 6 0 -1.209501 0.698306 0.000000 7 1 0 -2.150866 1.241803 0.000000 8 1 0 -2.150866 -1.241803 0.000000 9 1 0 0.000000 -2.483606 0.000000 10 1 0 2.150866 -1.241803 0.000000 11 1 0 2.150866 1.241803 0.000000 12 1 0 0.000000 2.483606 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6868135 5.6868135 2.8434067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18774 -10.18747 -10.18747 -10.18692 -10.18692 Alpha occ. eigenvalues -- -10.18665 -0.84633 -0.73983 -0.73983 -0.59749 Alpha occ. eigenvalues -- -0.59749 -0.51855 -0.45929 -0.43811 -0.41726 Alpha occ. eigenvalues -- -0.41726 -0.35941 -0.34027 -0.34027 -0.24629 Alpha occ. eigenvalues -- -0.24629 Alpha virt. eigenvalues -- 0.00362 0.00362 0.09075 0.14469 0.14469 Alpha virt. eigenvalues -- 0.16395 0.18186 0.18186 0.19027 0.30266 Alpha virt. eigenvalues -- 0.30266 0.31914 0.31914 0.47488 0.52732 Alpha virt. eigenvalues -- 0.54905 0.55028 0.56398 0.59251 0.60203 Alpha virt. eigenvalues -- 0.60203 0.60207 0.60207 0.62680 0.62680 Alpha virt. eigenvalues -- 0.66754 0.66754 0.74486 0.84002 0.84002 Alpha virt. eigenvalues -- 0.84112 0.86502 0.86502 0.93905 0.93905 Alpha virt. eigenvalues -- 0.94062 0.95799 1.08261 1.08261 1.14241 Alpha virt. eigenvalues -- 1.14241 1.20101 1.26189 1.39628 1.43639 Alpha virt. eigenvalues -- 1.43639 1.48698 1.48698 1.51542 1.51542 Alpha virt. eigenvalues -- 1.75689 1.78988 1.85729 1.89561 1.97356 Alpha virt. eigenvalues -- 1.97356 2.06602 2.06602 2.15165 2.15165 Alpha virt. eigenvalues -- 2.15444 2.15444 2.30949 2.30949 2.32164 Alpha virt. eigenvalues -- 2.54576 2.54576 2.65692 2.70543 2.70543 Alpha virt. eigenvalues -- 2.72193 2.72193 2.76007 3.01698 3.41021 Alpha virt. eigenvalues -- 4.08521 4.11775 4.11775 4.33035 4.33035 Alpha virt. eigenvalues -- 4.66590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848857 0.551495 -0.031940 -0.040910 -0.031940 0.551495 2 C 0.551495 4.848857 0.551495 -0.031940 -0.040910 -0.031940 3 C -0.031940 0.551495 4.848857 0.551495 -0.031940 -0.040910 4 C -0.040910 -0.031940 0.551495 4.848857 0.551495 -0.031940 5 C -0.031940 -0.040910 -0.031940 0.551495 4.848857 0.551495 6 C 0.551495 -0.031940 -0.040910 -0.031940 0.551495 4.848857 7 H -0.043778 0.004785 0.000579 0.004785 -0.043778 0.358902 8 H 0.004785 0.000579 0.004785 -0.043778 0.358902 -0.043778 9 H 0.000579 0.004785 -0.043778 0.358902 -0.043778 0.004785 10 H 0.004785 -0.043778 0.358902 -0.043778 0.004785 0.000579 11 H -0.043778 0.358902 -0.043778 0.004785 0.000579 0.004785 12 H 0.358902 -0.043778 0.004785 0.000579 0.004785 -0.043778 7 8 9 10 11 12 1 C -0.043778 0.004785 0.000579 0.004785 -0.043778 0.358902 2 C 0.004785 0.000579 0.004785 -0.043778 0.358902 -0.043778 3 C 0.000579 0.004785 -0.043778 0.358902 -0.043778 0.004785 4 C 0.004785 -0.043778 0.358902 -0.043778 0.004785 0.000579 5 C -0.043778 0.358902 -0.043778 0.004785 0.000579 0.004785 6 C 0.358902 -0.043778 0.004785 0.000579 0.004785 -0.043778 7 H 0.602046 -0.005872 -0.000182 0.000016 -0.000182 -0.005872 8 H -0.005872 0.602046 -0.005872 -0.000182 0.000016 -0.000182 9 H -0.000182 -0.005872 0.602046 -0.005872 -0.000182 0.000016 10 H 0.000016 -0.000182 -0.005872 0.602046 -0.005872 -0.000182 11 H -0.000182 0.000016 -0.000182 -0.005872 0.602046 -0.005872 12 H -0.005872 -0.000182 0.000016 -0.000182 -0.005872 0.602046 Mulliken charges: 1 1 C -0.128552 2 C -0.128552 3 C -0.128552 4 C -0.128552 5 C -0.128552 6 C -0.128552 7 H 0.128552 8 H 0.128552 9 H 0.128552 10 H 0.128552 11 H 0.128552 12 H 0.128552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 458.3132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4026 YY= -31.4026 ZZ= -38.6007 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3994 YY= 2.3994 ZZ= -4.7987 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.1557 YYYY= -270.1557 ZZZZ= -40.0519 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.0519 XXZZ= -60.3702 YYZZ= -60.3702 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.031877450438D+02 E-N=-9.437132039628D+02 KE= 2.299260852023D+02 Symmetry AG KE= 7.406846384797D+01 Symmetry B1G KE= 3.747514377326D+01 Symmetry B2G KE= 2.236951111090D+00 Symmetry B3G KE= 2.236951111090D+00 Symmetry AU KE= 1.747002302166D-16 Symmetry B1U KE= 1.865682956433D+00 Symmetry B2U KE= 7.176910293509D+01 Symmetry B3U KE= 4.027378946738D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.39661177 B2=1.39661177 B3=1.39661177 B4=1.39661177 B5=1.39661177 B6=1.08699403 B7=1.08699403 B8=1.08699403 B9=1.08699403 B10=1.08699403 B11=1.08699403 A1=120. A2=120. A3=120. A4=120. A5=120. A6=120. A7=120. A8=120. A9=120. A10=120. D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C6H6\BESSELMAN\24-May-2017\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H6 benzene\\0,1\C,0. 024151919,0.,0.0139441169\C,0.024151919,0.,1.4105558831\C,1.2336531877 ,0.,2.1088617662\C,2.4431544564,0.,1.4105558831\C,2.4431544564,0.,0.01 39441169\C,1.2336531877,0.,-0.6843617662\H,1.2336531877,0.,-1.77135579 28\H,3.3845188973,0.,-0.5295528964\H,3.3845188973,0.,1.9540528964\H,1. 2336531877,0.,3.1958557928\H,-0.9172125219,0.,1.9540528964\H,-0.917212 5219,0.,-0.5295528964\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-232.24 866\RMSD=2.488e-09\RMSF=8.443e-06\Dipole=0.,0.,0.\Quadrupole=1.7838766 ,-3.5677532,1.7838766,0.,0.,0.\PG=D06H [3C2'(H1C1.C1H1)]\\@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 1 minutes 0.2 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 08:44:18 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/124571/Gau-24660.chk" ------------ C6H6 benzene ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.024151919,0.,0.0139441169 C,0,0.024151919,0.,1.4105558831 C,0,1.2336531877,0.,2.1088617662 C,0,2.4431544564,0.,1.4105558831 C,0,2.4431544564,0.,0.0139441169 C,0,1.2336531877,0.,-0.6843617662 H,0,1.2336531877,0.,-1.7713557928 H,0,3.3845188973,0.,-0.5295528964 H,0,3.3845188973,0.,1.9540528964 H,0,1.2336531877,0.,3.1958557928 H,0,-0.9172125219,0.,1.9540528964 H,0,-0.9172125219,0.,-0.5295528964 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3966 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.087 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3966 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.087 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3966 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.087 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3966 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.087 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3966 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.087 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.0 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.0 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.0 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.0 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.0 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.0 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.0 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.0 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.0 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 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(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 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 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 0.024152 0.000000 0.013944 2 6 0 0.024152 0.000000 1.410556 3 6 0 1.233653 0.000000 2.108862 4 6 0 2.443154 0.000000 1.410556 5 6 0 2.443154 0.000000 0.013944 6 6 0 1.233653 0.000000 -0.684362 7 1 0 1.233653 0.000000 -1.771356 8 1 0 3.384519 0.000000 -0.529553 9 1 0 3.384519 0.000000 1.954053 10 1 0 1.233653 0.000000 3.195856 11 1 0 -0.917213 0.000000 1.954053 12 1 0 -0.917213 0.000000 -0.529553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396612 0.000000 3 C 2.419003 1.396612 0.000000 4 C 2.793224 2.419003 1.396612 0.000000 5 C 2.419003 2.793224 2.419003 1.396612 0.000000 6 C 1.396612 2.419003 2.793224 2.419003 1.396612 7 H 2.156430 3.404035 3.880218 3.404035 2.156430 8 H 3.404035 3.880218 3.404035 2.156430 1.086994 9 H 3.880218 3.404035 2.156430 1.086994 2.156430 10 H 3.404035 2.156430 1.086994 2.156430 3.404035 11 H 2.156430 1.086994 2.156430 3.404035 3.880218 12 H 1.086994 2.156430 3.404035 3.880218 3.404035 6 7 8 9 10 6 C 0.000000 7 H 1.086994 0.000000 8 H 2.156430 2.483606 0.000000 9 H 3.404035 4.301731 2.483606 0.000000 10 H 3.880218 4.967212 4.301731 2.483606 0.000000 11 H 3.404035 4.301731 4.967212 4.301731 2.483606 12 H 2.156430 2.483606 4.301731 4.967212 4.301731 11 12 11 H 0.000000 12 H 2.483606 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396612 0.000000 2 6 0 1.209501 0.698306 0.000000 3 6 0 1.209501 -0.698306 0.000000 4 6 0 0.000000 -1.396612 0.000000 5 6 0 -1.209501 -0.698306 0.000000 6 6 0 -1.209501 0.698306 0.000000 7 1 0 -2.150866 1.241803 0.000000 8 1 0 -2.150866 -1.241803 0.000000 9 1 0 0.000000 -2.483606 0.000000 10 1 0 2.150866 -1.241803 0.000000 11 1 0 2.150866 1.241803 0.000000 12 1 0 0.000000 2.483606 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6868135 5.6868135 2.8434067 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1877450438 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 4.41D-04 NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 23 16 5 7 5 7 23 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/124571/Gau-24660.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 (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) Keep R1 ints in memory in symmetry-blocked form, NReq=15740832. 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) = -232.248660018 A.U. after 1 cycles NFock= 1 Conv=0.21D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.10885530D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=15693476. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.89D-14 1.11D-08 XBig12= 8.62D+01 5.68D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.89D-14 1.11D-08 XBig12= 3.06D+01 2.00D+00. 9 vectors produced by pass 2 Test12= 1.89D-14 1.11D-08 XBig12= 1.62D+00 2.96D-01. 9 vectors produced by pass 3 Test12= 1.89D-14 1.11D-08 XBig12= 2.18D-02 3.37D-02. 9 vectors produced by pass 4 Test12= 1.89D-14 1.11D-08 XBig12= 2.42D-04 5.00D-03. 9 vectors produced by pass 5 Test12= 1.89D-14 1.11D-08 XBig12= 1.61D-06 3.68D-04. 9 vectors produced by pass 6 Test12= 1.89D-14 1.11D-08 XBig12= 6.17D-09 1.86D-05. 5 vectors produced by pass 7 Test12= 1.89D-14 1.11D-08 XBig12= 2.18D-11 1.09D-06. 3 vectors produced by pass 8 Test12= 1.89D-14 1.11D-08 XBig12= 1.09D-13 5.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 71 with 9 vectors. Isotropic polarizability for W= 0.000000 54.51 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 (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18774 -10.18747 -10.18747 -10.18692 -10.18692 Alpha occ. eigenvalues -- -10.18665 -0.84633 -0.73983 -0.73983 -0.59749 Alpha occ. eigenvalues -- -0.59749 -0.51855 -0.45929 -0.43811 -0.41726 Alpha occ. eigenvalues -- -0.41726 -0.35941 -0.34027 -0.34027 -0.24629 Alpha occ. eigenvalues -- -0.24629 Alpha virt. eigenvalues -- 0.00362 0.00362 0.09075 0.14469 0.14469 Alpha virt. eigenvalues -- 0.16395 0.18186 0.18186 0.19027 0.30266 Alpha virt. eigenvalues -- 0.30266 0.31914 0.31914 0.47488 0.52732 Alpha virt. eigenvalues -- 0.54905 0.55028 0.56398 0.59251 0.60203 Alpha virt. eigenvalues -- 0.60203 0.60207 0.60207 0.62680 0.62680 Alpha virt. eigenvalues -- 0.66754 0.66754 0.74486 0.84002 0.84002 Alpha virt. eigenvalues -- 0.84112 0.86502 0.86502 0.93905 0.93905 Alpha virt. eigenvalues -- 0.94062 0.95799 1.08261 1.08261 1.14241 Alpha virt. eigenvalues -- 1.14241 1.20101 1.26189 1.39628 1.43639 Alpha virt. eigenvalues -- 1.43639 1.48698 1.48698 1.51542 1.51542 Alpha virt. eigenvalues -- 1.75689 1.78988 1.85729 1.89561 1.97356 Alpha virt. eigenvalues -- 1.97356 2.06602 2.06602 2.15165 2.15165 Alpha virt. eigenvalues -- 2.15444 2.15444 2.30949 2.30949 2.32164 Alpha virt. eigenvalues -- 2.54576 2.54576 2.65692 2.70543 2.70543 Alpha virt. eigenvalues -- 2.72193 2.72193 2.76007 3.01698 3.41021 Alpha virt. eigenvalues -- 4.08521 4.11775 4.11775 4.33035 4.33035 Alpha virt. eigenvalues -- 4.66590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848857 0.551495 -0.031940 -0.040910 -0.031940 0.551495 2 C 0.551495 4.848857 0.551495 -0.031940 -0.040910 -0.031940 3 C -0.031940 0.551495 4.848857 0.551495 -0.031940 -0.040910 4 C -0.040910 -0.031940 0.551495 4.848857 0.551495 -0.031940 5 C -0.031940 -0.040910 -0.031940 0.551495 4.848857 0.551495 6 C 0.551495 -0.031940 -0.040910 -0.031940 0.551495 4.848857 7 H -0.043778 0.004785 0.000579 0.004785 -0.043778 0.358902 8 H 0.004785 0.000579 0.004785 -0.043778 0.358902 -0.043778 9 H 0.000579 0.004785 -0.043778 0.358902 -0.043778 0.004785 10 H 0.004785 -0.043778 0.358902 -0.043778 0.004785 0.000579 11 H -0.043778 0.358902 -0.043778 0.004785 0.000579 0.004785 12 H 0.358902 -0.043778 0.004785 0.000579 0.004785 -0.043778 7 8 9 10 11 12 1 C -0.043778 0.004785 0.000579 0.004785 -0.043778 0.358902 2 C 0.004785 0.000579 0.004785 -0.043778 0.358902 -0.043778 3 C 0.000579 0.004785 -0.043778 0.358902 -0.043778 0.004785 4 C 0.004785 -0.043778 0.358902 -0.043778 0.004785 0.000579 5 C -0.043778 0.358902 -0.043778 0.004785 0.000579 0.004785 6 C 0.358902 -0.043778 0.004785 0.000579 0.004785 -0.043778 7 H 0.602046 -0.005872 -0.000182 0.000016 -0.000182 -0.005872 8 H -0.005872 0.602046 -0.005872 -0.000182 0.000016 -0.000182 9 H -0.000182 -0.005872 0.602046 -0.005872 -0.000182 0.000016 10 H 0.000016 -0.000182 -0.005872 0.602046 -0.005872 -0.000182 11 H -0.000182 0.000016 -0.000182 -0.005872 0.602046 -0.005872 12 H -0.005872 -0.000182 0.000016 -0.000182 -0.005872 0.602046 Mulliken charges: 1 1 C -0.128552 2 C -0.128552 3 C -0.128552 4 C -0.128552 5 C -0.128552 6 C -0.128552 7 H 0.128552 8 H 0.128552 9 H 0.128552 10 H 0.128552 11 H 0.128552 12 H 0.128552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 APT charges: 1 1 C -0.013601 2 C -0.013594 3 C -0.013594 4 C -0.013601 5 C -0.013594 6 C -0.013594 7 H 0.013591 8 H 0.013591 9 H 0.013591 10 H 0.013591 11 H 0.013591 12 H 0.013591 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000010 2 C -0.000002 3 C -0.000002 4 C -0.000010 5 C -0.000002 6 C -0.000002 Electronic spatial extent (au): = 458.3132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4026 YY= -31.4026 ZZ= -38.6007 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3994 YY= 2.3994 ZZ= -4.7987 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.1557 YYYY= -270.1557 ZZZZ= -40.0519 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.0519 XXZZ= -60.3702 YYZZ= -60.3702 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.031877450438D+02 E-N=-9.437132037702D+02 KE= 2.299260851530D+02 Symmetry AG KE= 7.406846384024D+01 Symmetry B1G KE= 3.747514376861D+01 Symmetry B2G KE= 2.236951104586D+00 Symmetry B3G KE= 2.236951104586D+00 Symmetry AU KE=-3.722934055242D-16 Symmetry B1U KE= 1.865682954439D+00 Symmetry B2U KE= 7.176910292851D+01 Symmetry B3U KE= 4.027378945200D+01 Exact polarizability: 71.291 0.000 71.291 0.000 0.000 20.962 Approx polarizability: 118.409 0.000 118.409 0.000 0.000 31.038 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0063 -0.0052 -0.0047 12.1594 12.2198 16.6351 Low frequencies --- 414.8302 414.8370 622.0367 Diagonal vibrational polarizability: 0.2884442 0.2884928 4.3365881 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 E2U E2U E2G Frequencies -- 414.8302 414.8370 622.0367 Red. masses -- 2.9574 2.9574 6.0836 Frc consts -- 0.2998 0.2999 1.3869 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.23 -0.04 0.35 0.00 2 6 0.00 0.00 0.17 0.00 0.00 -0.17 -0.28 -0.03 0.00 3 6 0.00 0.00 -0.23 0.00 0.00 -0.06 -0.16 -0.08 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.23 0.04 -0.35 0.00 5 6 0.00 0.00 0.17 0.00 0.00 -0.17 0.28 0.03 0.00 6 6 0.00 0.00 -0.23 0.00 0.00 -0.06 0.16 0.08 0.00 7 1 0.00 0.00 -0.51 0.00 0.00 -0.14 -0.03 -0.23 0.00 8 1 0.00 0.00 0.37 0.00 0.00 -0.37 0.14 0.26 0.00 9 1 0.00 0.00 0.14 0.00 0.00 0.51 -0.06 -0.35 0.00 10 1 0.00 0.00 -0.51 0.00 0.00 -0.14 0.03 0.23 0.00 11 1 0.00 0.00 0.37 0.00 0.00 -0.37 -0.14 -0.26 0.00 12 1 0.00 0.00 0.14 0.00 0.00 0.51 0.06 0.35 0.00 4 5 6 E2G A2U B2G Frequencies -- 622.0396 693.7742 717.5199 Red. masses -- 6.0837 1.0848 3.9085 Frc consts -- 1.3869 0.3076 1.1856 IR Inten -- 0.0000 77.5624 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.09 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.17 0.22 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.28 0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.15 -0.09 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.17 -0.22 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.28 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.33 -0.12 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 8 1 -0.30 0.01 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 9 1 0.22 -0.09 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 10 1 -0.33 0.12 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 11 1 0.30 -0.01 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 12 1 -0.22 0.09 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 7 8 9 E1G E1G E2U Frequencies -- 864.1915 864.1922 968.8901 Red. masses -- 1.2477 1.2477 1.3561 Frc consts -- 0.5490 0.5490 0.7500 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 0.03 2 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.07 3 6 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.10 4 6 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.03 5 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.07 6 6 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.10 7 1 0.00 0.00 0.15 0.00 0.00 -0.55 0.00 0.00 0.55 8 1 0.00 0.00 -0.40 0.00 0.00 -0.40 0.00 0.00 -0.40 9 1 0.00 0.00 -0.55 0.00 0.00 0.15 0.00 0.00 -0.15 10 1 0.00 0.00 -0.15 0.00 0.00 0.55 0.00 0.00 0.55 11 1 0.00 0.00 0.40 0.00 0.00 0.40 0.00 0.00 -0.40 12 1 0.00 0.00 0.55 0.00 0.00 -0.15 0.00 0.00 -0.15 10 11 12 E2U B2G B1U Frequencies -- 968.8925 1010.5902 1019.9952 Red. masses -- 1.3560 1.2199 6.5542 Frc consts -- 0.7500 0.7341 4.0176 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.06 0.00 0.29 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 -0.06 -0.25 -0.14 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 0.06 0.25 -0.14 0.00 4 6 0.00 0.00 0.10 0.00 0.00 -0.06 0.00 0.29 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 0.06 -0.25 -0.14 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.25 -0.14 0.00 7 1 0.00 0.00 0.15 0.00 0.00 0.40 0.25 -0.14 0.00 8 1 0.00 0.00 0.40 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.55 0.00 0.00 0.40 0.00 0.29 0.00 10 1 0.00 0.00 0.15 0.00 0.00 -0.40 0.25 -0.14 0.00 11 1 0.00 0.00 0.40 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.55 0.00 0.00 -0.40 0.00 0.29 0.00 13 14 15 A1G E1U E1U Frequencies -- 1020.5501 1069.3292 1069.3386 Red. masses -- 6.0328 1.7006 1.7006 Frc consts -- 3.7020 1.1457 1.1458 IR Inten -- 0.0000 3.2562 3.2542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 -0.02 0.11 0.00 -0.08 -0.03 0.00 2 6 0.24 0.14 0.00 0.10 -0.01 0.00 0.04 0.09 0.00 3 6 0.24 -0.14 0.00 -0.07 -0.05 0.00 0.09 -0.08 0.00 4 6 0.00 -0.28 0.00 -0.02 0.11 0.00 -0.08 -0.03 0.00 5 6 -0.24 -0.14 0.00 0.10 -0.01 0.00 0.04 0.09 0.00 6 6 -0.24 0.14 0.00 -0.07 -0.05 0.00 0.09 -0.08 0.00 7 1 -0.26 0.15 0.00 -0.29 -0.44 0.00 0.04 -0.18 0.00 8 1 -0.26 -0.15 0.00 0.27 -0.29 0.00 -0.11 0.38 0.00 9 1 0.00 -0.30 0.00 -0.14 0.12 0.00 -0.53 -0.03 0.00 10 1 0.26 -0.15 0.00 -0.29 -0.44 0.00 0.04 -0.18 0.00 11 1 0.26 0.15 0.00 0.27 -0.29 0.00 -0.11 0.38 0.00 12 1 0.00 0.30 0.00 -0.14 0.12 0.00 -0.53 -0.03 0.00 16 17 18 B2U E2G E2G Frequencies -- 1185.6011 1207.8556 1207.8589 Red. masses -- 1.0803 1.1373 1.1373 Frc consts -- 0.8947 0.9776 0.9776 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 2 6 0.02 -0.03 0.00 0.02 -0.04 0.00 -0.02 0.04 0.00 3 6 0.02 0.03 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.00 4 6 -0.03 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 5 6 0.02 -0.03 0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 6 6 0.02 0.03 0.00 0.01 0.02 0.00 0.03 0.05 0.00 7 1 0.20 0.35 0.00 0.07 0.13 0.00 0.28 0.48 0.00 8 1 0.20 -0.35 0.00 -0.20 0.35 0.00 0.20 -0.35 0.00 9 1 -0.41 0.00 0.00 0.55 0.00 0.00 0.15 0.00 0.00 10 1 0.20 0.35 0.00 -0.07 -0.13 0.00 -0.28 -0.48 0.00 11 1 0.20 -0.35 0.00 0.20 -0.35 0.00 -0.20 0.35 0.00 12 1 -0.41 0.00 0.00 -0.55 0.00 0.00 -0.15 0.00 0.00 19 20 21 B2U A2G E1U Frequencies -- 1356.6492 1387.3660 1531.6082 Red. masses -- 6.6707 1.2477 2.0159 Frc consts -- 7.2336 1.4149 2.7863 IR Inten -- 0.0000 0.0000 6.5625 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.00 0.00 -0.06 0.00 0.00 -0.14 -0.02 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 0.00 0.12 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.06 -0.08 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 -0.14 -0.02 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 0.00 0.12 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.06 -0.08 0.00 7 1 0.14 0.25 0.00 0.20 0.35 0.00 0.16 0.07 0.00 8 1 0.14 -0.25 0.00 -0.20 0.35 0.00 0.26 -0.29 0.00 9 1 -0.28 0.00 0.00 -0.40 0.00 0.00 0.52 -0.03 0.00 10 1 0.14 0.25 0.00 -0.20 -0.35 0.00 0.16 0.07 0.00 11 1 0.14 -0.25 0.00 0.20 -0.35 0.00 0.26 -0.29 0.00 12 1 -0.28 0.00 0.00 0.40 0.00 0.00 0.52 -0.03 0.00 22 23 24 E1U E2G E2G Frequencies -- 1531.6126 1656.1824 1656.1831 Red. masses -- 2.0159 5.3218 5.3216 Frc consts -- 2.7863 8.6005 8.6003 IR Inten -- 6.5637 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.00 0.09 0.14 0.00 0.32 -0.04 0.00 2 6 -0.11 0.06 0.00 0.03 -0.25 0.00 -0.21 0.15 0.00 3 6 0.09 0.11 0.00 0.13 0.29 0.00 0.17 0.00 0.00 4 6 0.04 -0.09 0.00 -0.09 -0.14 0.00 -0.32 0.04 0.00 5 6 -0.11 0.06 0.00 -0.03 0.25 0.00 0.21 -0.15 0.00 6 6 0.09 0.11 0.00 -0.13 -0.29 0.00 -0.17 0.00 0.00 7 1 -0.23 -0.47 0.00 0.24 0.33 0.00 -0.08 0.17 0.00 8 1 0.12 -0.37 0.00 0.25 -0.20 0.00 -0.05 0.31 0.00 9 1 -0.14 -0.11 0.00 0.11 -0.16 0.00 0.40 0.04 0.00 10 1 -0.23 -0.47 0.00 -0.24 -0.33 0.00 0.08 -0.17 0.00 11 1 0.12 -0.37 0.00 -0.25 0.20 0.00 0.05 -0.31 0.00 12 1 -0.14 -0.11 0.00 -0.11 0.16 0.00 -0.40 -0.04 0.00 25 26 27 B1U E2G E2G Frequencies -- 3175.5589 3185.1873 3185.1936 Red. masses -- 1.0834 1.0875 1.0875 Frc consts -- 6.4371 6.5005 6.5005 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 2 6 0.03 0.02 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 3 6 -0.03 0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 5 6 0.03 0.02 0.00 0.03 0.02 0.00 0.03 0.02 0.00 6 6 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.00 7 1 0.35 -0.20 0.00 -0.13 0.08 0.00 0.48 -0.28 0.00 8 1 -0.35 -0.20 0.00 -0.35 -0.20 0.00 -0.35 -0.20 0.00 9 1 0.00 0.41 0.00 0.00 0.56 0.00 0.00 -0.15 0.00 10 1 0.35 -0.20 0.00 0.13 -0.08 0.00 -0.48 0.28 0.00 11 1 -0.35 -0.20 0.00 0.35 0.20 0.00 0.35 0.20 0.00 12 1 0.00 0.41 0.00 0.00 -0.56 0.00 0.00 0.15 0.00 28 29 30 E1U E1U A1G Frequencies -- 3200.9543 3200.9619 3211.6086 Red. masses -- 1.0949 1.0949 1.0991 Frc consts -- 6.6098 6.6098 6.6795 IR Inten -- 51.9982 51.9937 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.04 0.00 2 6 0.03 0.02 0.00 0.03 0.02 0.00 0.03 0.02 0.00 3 6 0.04 -0.03 0.00 -0.01 0.00 0.00 0.03 -0.02 0.00 4 6 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 5 6 0.03 0.02 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 6 6 0.04 -0.03 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 7 1 -0.48 0.28 0.00 0.13 -0.07 0.00 0.35 -0.20 0.00 8 1 -0.35 -0.21 0.00 -0.35 -0.20 0.00 0.35 0.20 0.00 9 1 0.00 0.15 0.00 0.00 -0.56 0.00 0.00 0.41 0.00 10 1 -0.48 0.28 0.00 0.13 -0.07 0.00 -0.35 0.20 0.00 11 1 -0.35 -0.21 0.00 -0.35 -0.20 0.00 -0.35 -0.20 0.00 12 1 0.00 0.15 0.00 0.00 -0.56 0.00 0.00 -0.41 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.35544 317.35544 634.71088 X 0.90596 0.42337 0.00000 Y -0.42337 0.90596 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27292 0.27292 0.13646 Rotational constants (GHZ): 5.68681 5.68681 2.84341 Zero-point vibrational energy 264502.6 (Joules/Mol) 63.21765 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.85 596.86 894.97 894.98 998.19 (Kelvin) 1032.35 1243.38 1243.38 1394.02 1394.02 1454.01 1467.54 1468.34 1538.52 1538.54 1705.81 1737.83 1737.84 1951.91 1996.11 2203.64 2203.65 2382.87 2382.88 4568.92 4582.77 4582.78 4605.45 4605.46 4620.78 Zero-point correction= 0.100744 (Hartree/Particle) Thermal correction to Energy= 0.105131 Thermal correction to Enthalpy= 0.106075 Thermal correction to Gibbs Free Energy= 0.075628 Sum of electronic and zero-point Energies= -232.147916 Sum of electronic and thermal Energies= -232.143529 Sum of electronic and thermal Enthalpies= -232.142585 Sum of electronic and thermal Free Energies= -232.173032 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.971 17.131 64.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.723 Vibrational 64.193 11.170 4.380 Vibration 1 0.778 1.438 0.910 Vibration 2 0.778 1.438 0.910 Q Log10(Q) Ln(Q) Total Bot 0.163564D-34 -34.786312 -80.098444 Total V=0 0.356854D+12 11.552491 26.600593 Vib (Bot) 0.800202D-46 -46.096800 -106.141805 Vib (Bot) 1 0.424947D+00 -0.371666 -0.855791 Vib (Bot) 2 0.424937D+00 -0.371675 -0.855813 Vib (V=0) 0.174583D+01 0.242003 0.557232 Vib (V=0) 1 0.115619D+01 0.063028 0.145126 Vib (V=0) 2 0.115618D+01 0.063025 0.145121 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.754222D+04 3.877499 8.928272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013405 0.000000000 0.000007740 2 6 0.000013405 0.000000000 -0.000007740 3 6 0.000000000 0.000000000 -0.000015479 4 6 -0.000013405 0.000000000 -0.000007740 5 6 -0.000013405 0.000000000 0.000007740 6 6 0.000000000 0.000000000 0.000015479 7 1 0.000000000 0.000000000 -0.000013717 8 1 0.000011879 0.000000000 -0.000006858 9 1 0.000011879 0.000000000 0.000006858 10 1 0.000000000 0.000000000 0.000013717 11 1 -0.000011879 0.000000000 0.000006858 12 1 -0.000011879 0.000000000 -0.000006858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015479 RMS 0.000008443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013717 RMS 0.000004610 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 --- 0.01710 0.01710 0.01814 0.02379 0.02379 Eigenvalues --- 0.02681 0.02818 0.02818 0.02882 0.10920 Eigenvalues --- 0.11464 0.11464 0.12242 0.12930 0.12930 Eigenvalues --- 0.19393 0.19586 0.19586 0.28860 0.35726 Eigenvalues --- 0.35726 0.36055 0.36064 0.36064 0.36260 Eigenvalues --- 0.41965 0.41966 0.47517 0.47517 0.51605 Angle between quadratic step and forces= 0.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.09D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R2 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R3 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R4 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R5 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R6 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R7 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R8 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R9 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R10 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R11 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R12 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.589714D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3966 -DE/DX = 0.0 ! ! R3 R(1,12) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3966 -DE/DX = 0.0 ! ! R5 R(2,11) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3966 -DE/DX = 0.0 ! ! R7 R(3,10) 1.087 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3966 -DE/DX = 0.0 ! ! R9 R(4,9) 1.087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.0 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.0 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.0 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.0 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 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(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 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 ! ! 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08,0.,0.00109125,0.12996677,0.,0.13429876\\-0.00001341,0.,-0.00000774, -0.00001341,0.,0.00000774,0.,0.,0.00001548,0.00001341,0.,0.00000774,0. 00001341,0.,-0.00000774,0.,0.,-0.00001548,0.,0.,0.00001372,-0.00001188 ,0.,0.00000686,-0.00001188,0.,-0.00000686,0.,0.,-0.00001372,0.00001188 ,0.,-0.00000686,0.00001188,0.,0.00000686\\\@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 1 minutes 1.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 08:44:24 2017.