Entering Link 1 = C:\G09W\l1.exe PID= 3928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\jd1910\3rd Year Labs\Module2 Part 2\Benzene_lower_basis_se t_optimisation.chk ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ benzene lower basis set optimisation ------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.78689 0.21311 0. C 0.60827 0.21311 0. C 1.30581 1.42087 0. C 0.60816 2.62937 -0.0012 C -0.78667 2.6293 -0.00168 C -1.48427 1.42109 -0.00068 H -1.33664 -0.7392 0.00045 H 1.15778 -0.7394 0.00132 H 2.40549 1.42095 0.00063 H 1.15836 3.58152 -0.00126 H -1.33679 3.58158 -0.00263 H -2.58387 1.42127 -0.00086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,11) 1.0998 estimate D2E/DX2 ! ! R12 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0007 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 -0.786885 0.213115 0.000000 2 6 0 0.608275 0.213115 0.000000 3 6 0 1.305813 1.420866 0.000000 4 6 0 0.608159 2.629375 -0.001199 5 6 0 -0.786666 2.629297 -0.001678 6 6 0 -1.484267 1.421091 -0.000682 7 1 0 -1.336644 -0.739202 0.000450 8 1 0 1.157783 -0.739398 0.001315 9 1 0 2.405493 1.420946 0.000634 10 1 0 1.158359 3.581518 -0.001258 11 1 0 -1.336788 3.581578 -0.002631 12 1 0 -2.583871 1.421274 -0.000862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 11 12 11 H 0.000000 12 H 2.494420 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176717 -1.383752 0.000005 2 6 0 1.110106 -0.844719 -0.000364 3 6 0 1.286853 0.538749 0.000194 4 6 0 0.176454 1.383870 -0.000075 5 6 0 -1.110031 0.844894 -0.000185 6 6 0 -1.286660 -0.539018 0.000252 7 1 0 -0.315850 -2.474525 0.000015 8 1 0 1.984957 -1.510960 0.000218 9 1 0 2.301110 0.963694 0.000537 10 1 0 0.316060 2.474652 0.000306 11 1 0 -1.985358 1.510684 -0.000405 12 1 0 -2.300948 -0.963691 0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0307482098 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3461236. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -230.974809513 A.U. after 11 cycles Convg = 0.7842D-08 -V/T = 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12996 -10.12931 -10.12931 -10.12818 -10.12817 Alpha occ. eigenvalues -- -10.12711 -0.85720 -0.74617 -0.74613 -0.60329 Alpha occ. eigenvalues -- -0.60325 -0.52606 -0.45570 -0.45401 -0.42453 Alpha occ. eigenvalues -- -0.42452 -0.36756 -0.34482 -0.34475 -0.25190 Alpha occ. eigenvalues -- -0.25187 Alpha virt. eigenvalues -- 0.00541 0.00546 0.10046 0.15890 0.15892 Alpha virt. eigenvalues -- 0.16649 0.20337 0.20339 0.20754 0.32407 Alpha virt. eigenvalues -- 0.32414 0.33931 0.33939 0.57885 0.58016 Alpha virt. eigenvalues -- 0.66529 0.69500 0.69551 0.73881 0.73892 Alpha virt. eigenvalues -- 0.78662 0.78663 0.80287 0.80292 0.83197 Alpha virt. eigenvalues -- 0.83198 0.87932 0.90594 0.96204 0.99791 Alpha virt. eigenvalues -- 0.99794 1.10465 1.10469 1.10969 1.30597 Alpha virt. eigenvalues -- 1.30603 1.31811 1.45291 1.46801 1.46806 Alpha virt. eigenvalues -- 1.54533 1.54537 1.88812 1.88823 2.46964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.140964 0.458776 -0.083928 -0.022421 -0.083946 0.458918 2 C 0.458776 5.140913 0.458901 -0.083938 -0.022414 -0.083947 3 C -0.083928 0.458901 5.140979 0.458759 -0.083921 -0.022420 4 C -0.022421 -0.083938 0.458759 5.140940 0.458944 -0.083929 5 C -0.083946 -0.022414 -0.083921 0.458944 5.140891 0.458742 6 C 0.458918 -0.083947 -0.022420 -0.083929 0.458742 5.140996 7 H 0.387908 -0.039419 0.003759 -0.000166 0.003761 -0.039437 8 H -0.039440 0.387890 -0.039437 0.003759 -0.000166 0.003761 9 H 0.003759 -0.039436 0.387895 -0.039402 0.003757 -0.000166 10 H -0.000166 0.003759 -0.039423 0.387886 -0.039410 0.003758 11 H 0.003760 -0.000166 0.003758 -0.039423 0.387875 -0.039437 12 H -0.039429 0.003760 -0.000166 0.003759 -0.039429 0.387909 7 8 9 10 11 12 1 C 0.387908 -0.039440 0.003759 -0.000166 0.003760 -0.039429 2 C -0.039419 0.387890 -0.039436 0.003759 -0.000166 0.003760 3 C 0.003759 -0.039437 0.387895 -0.039423 0.003758 -0.000166 4 C -0.000166 0.003759 -0.039402 0.387886 -0.039423 0.003759 5 C 0.003761 -0.000166 0.003757 -0.039410 0.387875 -0.039429 6 C -0.039437 0.003761 -0.000166 0.003758 -0.039437 0.387909 7 H 0.506368 -0.003706 -0.000050 0.000002 -0.000050 -0.003707 8 H -0.003706 0.506414 -0.003707 -0.000050 0.000002 -0.000050 9 H -0.000050 -0.003707 0.506364 -0.003700 -0.000049 0.000002 10 H 0.000002 -0.000050 -0.003700 0.506367 -0.003704 -0.000050 11 H -0.000050 0.000002 -0.000049 -0.003704 0.506423 -0.003706 12 H -0.003707 -0.000050 0.000002 -0.000050 -0.003706 0.506364 Mulliken atomic charges: 1 1 C -0.184757 2 C -0.184678 3 C -0.184756 4 C -0.184769 5 C -0.184683 6 C -0.184747 7 H 0.184736 8 H 0.184729 9 H 0.184734 10 H 0.184731 11 H 0.184718 12 H 0.184741 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000021 2 C 0.000051 3 C -0.000022 4 C -0.000038 5 C 0.000035 6 C -0.000005 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 459.7039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0008 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2421 YY= -31.2426 ZZ= -39.9734 XY= 0.0010 XZ= 0.0018 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9106 YY= 2.9101 ZZ= -5.8206 XY= 0.0010 XZ= 0.0018 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= -0.0029 ZZZ= 0.0010 XYY= 0.0043 XXY= 0.0019 XXZ= 0.0039 XZZ= -0.0002 YZZ= -0.0010 YYZ= 0.0030 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.7778 YYYY= -262.7663 ZZZZ= -41.5300 XXXY= 0.0041 XXXZ= 0.0095 YYYX= 0.0064 YYYZ= 0.0029 ZZZX= 0.0019 ZZZY= -0.0001 XXYY= -87.5925 XXZZ= -61.5711 YYZZ= -61.5691 XXYZ= -0.0033 YYXZ= 0.0049 ZZXY= 0.0002 N-N= 2.030307482098D+02 E-N=-9.403385640516D+02 KE= 2.288319865375D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005989861 -0.010544271 -0.000017174 2 6 0.005957889 -0.010604013 0.000132862 3 6 0.012076417 0.000362616 -0.000055443 4 6 0.006328184 0.010286973 0.000035892 5 6 -0.006225631 0.010463789 0.000011471 6 6 -0.012118902 0.000105538 -0.000058557 7 1 0.005074344 0.008771549 0.000001193 8 1 -0.005050239 0.008802462 -0.000049505 9 1 -0.010180042 -0.000013840 -0.000007205 10 1 -0.005126277 -0.008795582 -0.000017343 11 1 0.005125260 -0.008838001 0.000016465 12 1 0.010128860 0.000002780 0.000007345 ------------------------------------------------------------------- Cartesian Forces: Max 0.012118902 RMS 0.006459107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010216579 RMS 0.003450782 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 --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-1.87805855D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00871256 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00194 0.00000 0.00418 0.00418 2.64065 R2 2.63584 0.00203 0.00000 0.00437 0.00437 2.64021 R3 2.07796 -0.01013 0.00000 -0.02988 -0.02988 2.04808 R4 2.63562 0.00210 0.00000 0.00449 0.00449 2.64011 R5 2.07805 -0.01015 0.00000 -0.02993 -0.02993 2.04812 R6 2.63697 0.00171 0.00000 0.00365 0.00365 2.64062 R7 2.07809 -0.01018 0.00000 -0.03002 -0.03002 2.04807 R8 2.63584 0.00206 0.00000 0.00440 0.00440 2.64024 R9 2.07809 -0.01018 0.00000 -0.03003 -0.03003 2.04807 R10 2.63643 0.00190 0.00000 0.00409 0.00409 2.64051 R11 2.07825 -0.01022 0.00000 -0.03014 -0.03014 2.04811 R12 2.07795 -0.01013 0.00000 -0.02987 -0.02987 2.04808 A1 2.09437 -0.00003 0.00000 -0.00007 -0.00007 2.09430 A2 2.09435 0.00001 0.00000 0.00002 0.00002 2.09436 A3 2.09447 0.00002 0.00000 0.00005 0.00005 2.09452 A4 2.09455 0.00001 0.00000 0.00004 0.00004 2.09459 A5 2.09406 0.00002 0.00000 0.00009 0.00009 2.09415 A6 2.09458 -0.00002 0.00000 -0.00013 -0.00013 2.09445 A7 2.09429 0.00001 0.00000 0.00001 0.00001 2.09430 A8 2.09462 -0.00002 0.00000 -0.00013 -0.00013 2.09449 A9 2.09427 0.00002 0.00000 0.00012 0.00012 2.09440 A10 2.09429 0.00001 0.00000 0.00000 0.00000 2.09429 A11 2.09407 0.00003 0.00000 0.00020 0.00020 2.09427 A12 2.09483 -0.00004 0.00000 -0.00020 -0.00020 2.09463 A13 2.09448 0.00003 0.00000 0.00012 0.00012 2.09460 A14 2.09459 -0.00004 0.00000 -0.00021 -0.00021 2.09438 A15 2.09411 0.00001 0.00000 0.00009 0.00009 2.09421 A16 2.09440 -0.00003 0.00000 -0.00010 -0.00010 2.09430 A17 2.09453 0.00003 0.00000 0.00012 0.00012 2.09466 A18 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09423 D1 0.00056 -0.00002 0.00000 -0.00073 -0.00073 -0.00016 D2 3.14078 0.00002 0.00000 0.00087 0.00087 -3.14154 D3 -3.14112 -0.00002 0.00000 -0.00068 -0.00068 3.14138 D4 -0.00091 0.00002 0.00000 0.00092 0.00092 0.00001 D5 0.00026 -0.00001 0.00000 -0.00035 -0.00035 -0.00009 D6 3.14140 0.00001 0.00000 0.00027 0.00027 -3.14151 D7 -3.14124 -0.00001 0.00000 -0.00040 -0.00040 3.14154 D8 -0.00010 0.00001 0.00000 0.00023 0.00023 0.00013 D9 -0.00099 0.00003 0.00000 0.00129 0.00129 0.00030 D10 3.14093 0.00002 0.00000 0.00083 0.00083 -3.14143 D11 -3.14120 -0.00001 0.00000 -0.00031 -0.00031 -3.14151 D12 0.00072 -0.00002 0.00000 -0.00077 -0.00077 -0.00006 D13 0.00060 -0.00002 0.00000 -0.00077 -0.00077 -0.00017 D14 -3.14153 0.00000 0.00000 -0.00020 -0.00020 3.14145 D15 -3.14132 -0.00001 0.00000 -0.00030 -0.00030 3.14156 D16 -0.00026 0.00001 0.00000 0.00026 0.00026 -0.00001 D17 0.00023 -0.00001 0.00000 -0.00031 -0.00031 -0.00009 D18 -3.14158 0.00000 0.00000 0.00012 0.00012 -3.14147 D19 -3.14083 -0.00002 0.00000 -0.00088 -0.00088 3.14148 D20 0.00054 -0.00001 0.00000 -0.00044 -0.00044 0.00010 D21 -0.00066 0.00002 0.00000 0.00087 0.00087 0.00022 D22 3.14138 0.00001 0.00000 0.00025 0.00025 -3.14155 D23 3.14116 0.00001 0.00000 0.00044 0.00044 -3.14159 D24 0.00001 0.00000 0.00000 -0.00018 -0.00018 -0.00017 Item Value Threshold Converged? Maximum Force 0.010217 0.000450 NO RMS Force 0.003451 0.000300 NO Maximum Displacement 0.025835 0.001800 NO RMS Displacement 0.008713 0.001200 NO Predicted change in Energy=-9.442007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788042 0.211122 0.000067 2 6 0 0.609331 0.211212 0.000609 3 6 0 1.308030 1.421035 -0.000114 4 6 0 0.609392 2.631205 -0.001020 5 6 0 -0.787764 2.631108 -0.001411 6 6 0 -1.486574 1.421103 -0.000998 7 1 0 -1.329852 -0.727525 0.000433 8 1 0 1.151071 -0.727498 0.001385 9 1 0 2.391822 1.420997 0.000155 10 1 0 1.151440 3.569707 -0.001447 11 1 0 -1.329723 3.569686 -0.002232 12 1 0 -2.570373 1.421420 -0.001338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397373 0.000000 3 C 2.420208 1.397087 0.000000 4 C 2.794570 2.419994 1.397358 0.000000 5 C 2.419986 2.794240 2.420048 1.397156 0.000000 6 C 1.397140 2.420052 2.794604 2.420210 1.397300 7 H 1.083798 2.154451 3.402166 3.878368 3.402100 8 H 2.154338 1.083818 2.154259 3.402104 3.878057 9 H 3.402254 2.154264 1.083792 2.154452 3.402079 10 H 3.878362 3.401967 2.154371 1.083791 2.154410 11 H 3.401965 3.878051 3.402123 2.154277 1.083811 12 H 2.154420 3.402223 3.878403 3.402129 2.154307 6 7 8 9 10 6 C 0.000000 7 H 2.154337 0.000000 8 H 3.402009 2.480924 0.000000 9 H 3.878395 4.297325 2.481027 0.000000 10 H 3.402296 4.962159 4.297207 2.481029 0.000000 11 H 2.154301 4.297212 4.961869 4.297297 2.481163 12 H 1.083799 2.481302 4.297325 4.962195 4.297329 11 12 11 H 0.000000 12 H 2.480778 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066008 -0.903343 -0.000003 2 6 0 0.249479 -1.374667 0.000091 3 6 0 1.315356 -0.471474 -0.000080 4 6 0 1.065928 0.903442 0.000014 5 6 0 -0.249357 1.374685 0.000071 6 6 0 -1.315400 0.471358 -0.000068 7 1 0 -1.892712 -1.604185 -0.000066 8 1 0 0.442785 -2.441107 0.000092 9 1 0 2.335601 -0.837131 -0.000158 10 1 0 1.892807 1.604066 0.000015 11 1 0 -0.442913 2.441073 0.000025 12 1 0 -2.335558 0.837279 -0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6857848 5.6847468 2.8426329 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2008459817 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3461236. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -230.975749743 A.U. after 12 cycles Convg = 0.1373D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000265908 0.000106167 0.000001123 2 6 -0.000154484 -0.000012545 -0.000024601 3 6 -0.000151899 0.000117605 0.000021285 4 6 -0.000106549 -0.000207673 -0.000003913 5 6 -0.000002480 -0.000078040 -0.000017825 6 6 0.000146962 0.000068009 0.000018176 7 1 -0.000111275 -0.000182362 0.000003489 8 1 0.000105650 -0.000173294 0.000001906 9 1 0.000217642 0.000006087 0.000001084 10 1 0.000096350 0.000196124 -0.000001354 11 1 -0.000093636 0.000185592 0.000005383 12 1 -0.000212190 -0.000025669 -0.000004754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265908 RMS 0.000118131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000218022 RMS 0.000079775 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.40D-04 DEPred=-9.44D-04 R= 9.96D-01 SS= 1.41D+00 RLast= 7.42D-02 DXNew= 5.0454D-01 2.2264D-01 Trust test= 9.96D-01 RLast= 7.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21999 0.22000 0.22000 0.33710 0.33718 Eigenvalues --- 0.33719 0.33723 0.33726 0.34635 0.42118 Eigenvalues --- 0.42134 0.46352 0.46450 0.46463 0.46471 RFO step: Lambda=-3.06975335D-07 EMin= 2.15190231D-02 Quartic linear search produced a step of -0.01800. Iteration 1 RMS(Cart)= 0.00029295 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64065 -0.00005 -0.00008 -0.00002 -0.00009 2.64056 R2 2.64021 0.00015 -0.00008 0.00040 0.00032 2.64054 R3 2.04808 0.00021 0.00054 0.00004 0.00058 2.04866 R4 2.64011 0.00013 -0.00008 0.00036 0.00028 2.64040 R5 2.04812 0.00020 0.00054 0.00001 0.00055 2.04867 R6 2.64062 0.00005 -0.00007 0.00018 0.00012 2.64074 R7 2.04807 0.00022 0.00054 0.00005 0.00059 2.04866 R8 2.64024 0.00005 -0.00008 0.00019 0.00011 2.64036 R9 2.04807 0.00022 0.00054 0.00005 0.00059 2.04866 R10 2.64051 0.00004 -0.00007 0.00016 0.00008 2.64060 R11 2.04811 0.00021 0.00054 0.00002 0.00056 2.04867 R12 2.04808 0.00021 0.00054 0.00004 0.00058 2.04866 A1 2.09430 0.00005 0.00000 0.00022 0.00022 2.09452 A2 2.09436 -0.00001 0.00000 0.00000 0.00000 2.09437 A3 2.09452 -0.00004 0.00000 -0.00022 -0.00022 2.09430 A4 2.09459 -0.00007 0.00000 -0.00029 -0.00029 2.09429 A5 2.09415 0.00002 0.00000 0.00010 0.00010 2.09425 A6 2.09445 0.00004 0.00000 0.00019 0.00020 2.09464 A7 2.09430 0.00002 0.00000 0.00007 0.00007 2.09437 A8 2.09449 -0.00002 0.00000 -0.00008 -0.00008 2.09441 A9 2.09440 0.00000 0.00000 0.00001 0.00000 2.09440 A10 2.09429 0.00005 0.00000 0.00022 0.00022 2.09452 A11 2.09427 -0.00002 0.00000 -0.00009 -0.00010 2.09417 A12 2.09463 -0.00003 0.00000 -0.00013 -0.00012 2.09450 A13 2.09460 -0.00007 0.00000 -0.00030 -0.00030 2.09429 A14 2.09438 0.00001 0.00000 -0.00001 0.00000 2.09438 A15 2.09421 0.00006 0.00000 0.00031 0.00030 2.09451 A16 2.09430 0.00002 0.00000 0.00008 0.00008 2.09438 A17 2.09466 -0.00002 0.00000 -0.00012 -0.00012 2.09453 A18 2.09423 0.00000 0.00000 0.00004 0.00004 2.09428 D1 -0.00016 0.00001 0.00001 0.00021 0.00022 0.00006 D2 -3.14154 0.00000 -0.00002 -0.00005 -0.00006 3.14158 D3 3.14138 0.00001 0.00001 0.00025 0.00026 -3.14154 D4 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 D5 -0.00009 0.00000 0.00001 0.00011 0.00011 0.00002 D6 -3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14158 D7 3.14154 0.00000 0.00001 0.00007 0.00008 -3.14156 D8 0.00013 0.00000 0.00000 -0.00013 -0.00014 -0.00001 D9 0.00030 -0.00001 -0.00002 -0.00037 -0.00040 -0.00010 D10 -3.14143 0.00000 -0.00001 -0.00017 -0.00019 3.14157 D11 -3.14151 0.00000 0.00001 -0.00011 -0.00011 3.14156 D12 -0.00006 0.00000 0.00001 0.00009 0.00010 0.00004 D13 -0.00017 0.00001 0.00001 0.00022 0.00023 0.00006 D14 3.14145 0.00000 0.00000 0.00018 0.00019 -3.14155 D15 3.14156 0.00000 0.00001 0.00002 0.00002 3.14158 D16 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D17 -0.00009 0.00000 0.00001 0.00010 0.00010 0.00002 D18 -3.14147 0.00000 0.00000 -0.00016 -0.00016 3.14156 D19 3.14148 0.00000 0.00002 0.00013 0.00015 -3.14156 D20 0.00010 0.00000 0.00001 -0.00012 -0.00011 -0.00002 D21 0.00022 -0.00001 -0.00002 -0.00026 -0.00028 -0.00006 D22 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14157 D23 -3.14159 0.00000 -0.00001 -0.00001 -0.00001 3.14158 D24 -0.00017 0.00000 0.00000 0.00020 0.00020 0.00003 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.001064 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-5.022124D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3971 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0838 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3971 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0838 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3974 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0838 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3972 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0838 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0838 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0838 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9982 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0072 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.011 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 119.986 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0029 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9945 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0053 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0001 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9941 -DE/DX = 0.0001 ! ! A11 A(3,4,10) 119.9926 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0133 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0115 -DE/DX = -0.0001 ! ! A14 A(4,5,11) 119.9992 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9892 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 119.9943 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.015 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9908 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0094 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.003 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0119 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0052 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0049 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0027 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0074 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0169 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0092 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0045 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0033 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0098 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0082 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.998 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0004 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0049 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0072 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0065 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0056 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0124 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0023 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0003 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788042 0.211122 0.000067 2 6 0 0.609331 0.211212 0.000609 3 6 0 1.308030 1.421035 -0.000114 4 6 0 0.609392 2.631205 -0.001020 5 6 0 -0.787764 2.631108 -0.001411 6 6 0 -1.486574 1.421103 -0.000998 7 1 0 -1.329852 -0.727525 0.000433 8 1 0 1.151071 -0.727498 0.001385 9 1 0 2.391822 1.420997 0.000155 10 1 0 1.151440 3.569707 -0.001447 11 1 0 -1.329723 3.569686 -0.002232 12 1 0 -2.570373 1.421420 -0.001338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397373 0.000000 3 C 2.420208 1.397087 0.000000 4 C 2.794570 2.419994 1.397358 0.000000 5 C 2.419986 2.794240 2.420048 1.397156 0.000000 6 C 1.397140 2.420052 2.794604 2.420210 1.397300 7 H 1.083798 2.154451 3.402166 3.878368 3.402100 8 H 2.154338 1.083818 2.154259 3.402104 3.878057 9 H 3.402254 2.154264 1.083792 2.154452 3.402079 10 H 3.878362 3.401967 2.154371 1.083791 2.154410 11 H 3.401965 3.878051 3.402123 2.154277 1.083811 12 H 2.154420 3.402223 3.878403 3.402129 2.154307 6 7 8 9 10 6 C 0.000000 7 H 2.154337 0.000000 8 H 3.402009 2.480924 0.000000 9 H 3.878395 4.297325 2.481027 0.000000 10 H 3.402296 4.962159 4.297207 2.481029 0.000000 11 H 2.154301 4.297212 4.961869 4.297297 2.481163 12 H 1.083799 2.481302 4.297325 4.962195 4.297329 11 12 11 H 0.000000 12 H 2.480778 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066008 -0.903343 -0.000003 2 6 0 0.249479 -1.374667 0.000091 3 6 0 1.315356 -0.471474 -0.000080 4 6 0 1.065928 0.903442 0.000014 5 6 0 -0.249357 1.374685 0.000071 6 6 0 -1.315400 0.471358 -0.000068 7 1 0 -1.892712 -1.604185 -0.000066 8 1 0 0.442785 -2.441107 0.000092 9 1 0 2.335601 -0.837131 -0.000158 10 1 0 1.892807 1.604066 0.000015 11 1 0 -0.442913 2.441073 0.000025 12 1 0 -2.335558 0.837279 -0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6857848 5.6847468 2.8426329 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12827 -10.12762 -10.12762 -10.12649 -10.12648 Alpha occ. eigenvalues -- -10.12544 -0.85554 -0.74625 -0.74623 -0.60485 Alpha occ. eigenvalues -- -0.60483 -0.52844 -0.46073 -0.45272 -0.42620 Alpha occ. eigenvalues -- -0.42616 -0.36621 -0.34620 -0.34615 -0.25108 Alpha occ. eigenvalues -- -0.25106 Alpha virt. eigenvalues -- 0.00527 0.00529 0.10665 0.16443 0.16445 Alpha virt. eigenvalues -- 0.16557 0.20665 0.20667 0.21275 0.32463 Alpha virt. eigenvalues -- 0.32466 0.33722 0.33727 0.57701 0.57770 Alpha virt. eigenvalues -- 0.66719 0.68937 0.69599 0.73897 0.73900 Alpha virt. eigenvalues -- 0.78734 0.78735 0.80479 0.80482 0.83246 Alpha virt. eigenvalues -- 0.83247 0.88426 0.90640 0.97158 1.01041 Alpha virt. eigenvalues -- 1.01044 1.10916 1.11546 1.11551 1.30074 Alpha virt. eigenvalues -- 1.30082 1.32899 1.45214 1.46569 1.46576 Alpha virt. eigenvalues -- 1.54651 1.54663 1.89021 1.89026 2.47451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139435 0.457921 -0.081456 -0.023124 -0.081511 0.457962 2 C 0.457921 5.139469 0.457990 -0.081510 -0.023131 -0.081501 3 C -0.081456 0.457990 5.139515 0.457881 -0.081501 -0.023114 4 C -0.023124 -0.081510 0.457881 5.139437 0.458000 -0.081455 5 C -0.081511 -0.023131 -0.081501 0.458000 5.139469 0.457911 6 C 0.457962 -0.081501 -0.023114 -0.081455 0.457911 5.139512 7 H 0.390077 -0.040407 0.003833 -0.000168 0.003836 -0.040417 8 H -0.040420 0.390079 -0.040421 0.003836 -0.000168 0.003836 9 H 0.003834 -0.040416 0.390090 -0.040401 0.003834 -0.000168 10 H -0.000168 0.003836 -0.040419 0.390079 -0.040404 0.003833 11 H 0.003837 -0.000168 0.003836 -0.040421 0.390079 -0.040422 12 H -0.040399 0.003834 -0.000168 0.003834 -0.040418 0.390090 7 8 9 10 11 12 1 C 0.390077 -0.040420 0.003834 -0.000168 0.003837 -0.040399 2 C -0.040407 0.390079 -0.040416 0.003836 -0.000168 0.003834 3 C 0.003833 -0.040421 0.390090 -0.040419 0.003836 -0.000168 4 C -0.000168 0.003836 -0.040401 0.390079 -0.040421 0.003834 5 C 0.003836 -0.000168 0.003834 -0.040404 0.390079 -0.040418 6 C -0.040417 0.003836 -0.000168 0.003833 -0.040422 0.390090 7 H 0.504767 -0.003719 -0.000051 0.000002 -0.000051 -0.003718 8 H -0.003719 0.504796 -0.003723 -0.000051 0.000002 -0.000051 9 H -0.000051 -0.003723 0.504741 -0.003718 -0.000051 0.000002 10 H 0.000002 -0.000051 -0.003718 0.504765 -0.003720 -0.000051 11 H -0.000051 0.000002 -0.000051 -0.003720 0.504797 -0.003722 12 H -0.003718 -0.000051 0.000002 -0.000051 -0.003722 0.504741 Mulliken atomic charges: 1 1 C -0.185987 2 C -0.185996 3 C -0.186065 4 C -0.185988 5 C -0.185995 6 C -0.186066 7 H 0.186017 8 H 0.186005 9 H 0.186027 10 H 0.186017 11 H 0.186005 12 H 0.186027 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000030 2 C 0.000008 3 C -0.000038 4 C 0.000029 5 C 0.000010 6 C -0.000040 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.9078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1867 YY= -31.1889 ZZ= -39.8961 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9038 YY= 2.9017 ZZ= -5.8055 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0026 YYY= -0.0015 ZZZ= -0.0002 XYY= -0.0024 XXY= 0.0016 XXZ= -0.0010 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.1401 YYYY= -262.1205 ZZZZ= -41.4454 XXXY= -0.0021 XXXZ= -0.0007 YYYX= 0.0019 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -87.3723 XXZZ= -61.2257 YYZZ= -61.2186 XXYZ= 0.0009 YYXZ= 0.0004 ZZXY= -0.0001 N-N= 2.032008459817D+02 E-N=-9.407574530677D+02 KE= 2.289255861264D+02 1|1|UNPC-CHWS-138|FOpt|RB3LYP|3-21G|C6H6|JD1910|21-Jan-2013|0||# opt b 3lyp/3-21g geom=connectivity||benzene lower basis set optimisation||0, 1|C,-0.7880421905,0.2111224343,0.0000673999|C,0.6093309736,0.211212336 9,0.0006086489|C,1.3080300133,1.4210348655,-0.0001140292|C,0.609391639 4,2.6312053413,-0.0010203764|C,-0.7877643547,2.63110822,-0.0014106351| C,-1.4865736154,1.4211027727,-0.0009976747|H,-1.3298521787,-0.72752544 75,0.000432663|H,1.1510713452,-0.7274981118,0.001385027|H,2.3918216565 ,1.4209967728,0.0001552989|H,1.1514403194,3.5697074783,-0.001447032|H, -1.3297226285,3.5696855378,-0.002232151|H,-2.5703728597,1.4214197997,- 0.0013381394||Version=EM64W-G09RevC.01|State=1-A|HF=-230.9757497|RMSD= 1.373e-009|RMSF=1.181e-004|Dipole=0.0000045,0.0000036,-0.0000459|Quadr upole=2.1587695,2.1574711,-4.3162406,0.0004953,0.0020308,-0.0041283|PG =C01 [X(C6H6)]||@ CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 11:20:23 2013.