Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79963/Gau-2536.inp" -scrdir="/home/scan-user-1/run/79963/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2537. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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: ES64L-G09RevD.01 24-Apr-2013 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412589.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=101,11=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=101,11=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; -------------------- benzene optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.96721 0.80328 0. C -2.57205 0.80328 0. C -1.87452 2.01103 0. C -2.57217 3.21954 -0.0012 C -3.96699 3.21946 -0.00168 C -4.6646 2.01125 -0.00068 H -4.51697 -0.14904 0.00045 H -2.02255 -0.14923 0.00132 H -0.77484 2.01111 0.00063 H -2.02197 4.17168 -0.00126 H -4.51712 4.17174 -0.00263 H -5.7642 2.01144 -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 -3.967213 0.803279 0.000000 2 6 0 -2.572053 0.803279 0.000000 3 6 0 -1.874515 2.011030 0.000000 4 6 0 -2.572169 3.219539 -0.001199 5 6 0 -3.966994 3.219461 -0.001678 6 6 0 -4.664595 2.011255 -0.000682 7 1 0 -4.516972 -0.149038 0.000450 8 1 0 -2.022545 -0.149234 0.001315 9 1 0 -0.774835 2.011110 0.000634 10 1 0 -2.021969 4.171682 -0.001258 11 1 0 -4.517116 4.171742 -0.002631 12 1 0 -5.764199 2.011438 -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: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 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 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= 120 RedAO= T EigKep= 5.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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 canonical form, NReq=27364940. 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) = -232.257521848 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0105 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18956 -10.18929 -10.18929 -10.18874 -10.18873 Alpha occ. eigenvalues -- -10.18846 -0.84759 -0.73971 -0.73968 -0.59596 Alpha occ. eigenvalues -- -0.59592 -0.51587 -0.45422 -0.43943 -0.41518 Alpha occ. eigenvalues -- -0.41516 -0.36088 -0.33865 -0.33858 -0.24752 Alpha occ. eigenvalues -- -0.24749 Alpha virt. eigenvalues -- 0.00263 0.00268 0.08635 0.14124 0.14126 Alpha virt. eigenvalues -- 0.16237 0.17955 0.17957 0.18678 0.29985 Alpha virt. eigenvalues -- 0.29991 0.31903 0.31911 0.46638 0.52634 Alpha virt. eigenvalues -- 0.54779 0.55107 0.56220 0.59295 0.60075 Alpha virt. eigenvalues -- 0.60076 0.60078 0.60087 0.62381 0.62384 Alpha virt. eigenvalues -- 0.66651 0.66653 0.74179 0.81174 0.81176 Alpha virt. eigenvalues -- 0.82131 0.83689 0.83693 0.91678 0.93739 Alpha virt. eigenvalues -- 0.93747 0.95809 1.08052 1.08056 1.12983 Alpha virt. eigenvalues -- 1.12991 1.20096 1.26111 1.30052 1.40786 Alpha virt. eigenvalues -- 1.40786 1.42578 1.42586 1.42911 1.42917 Alpha virt. eigenvalues -- 1.74099 1.76077 1.80541 1.87578 1.90670 Alpha virt. eigenvalues -- 1.90674 1.97189 1.97195 1.97920 1.97926 Alpha virt. eigenvalues -- 2.02762 2.07654 2.07664 2.29598 2.29613 Alpha virt. eigenvalues -- 2.34416 2.34426 2.35487 2.39938 2.40317 Alpha virt. eigenvalues -- 2.40330 2.44634 2.44640 2.48721 2.48733 Alpha virt. eigenvalues -- 2.50794 2.58529 2.58532 2.60303 2.65982 Alpha virt. eigenvalues -- 2.75511 2.80092 2.80098 3.03107 3.03117 Alpha virt. eigenvalues -- 3.18483 3.20473 3.21851 3.21860 3.37152 Alpha virt. eigenvalues -- 3.48283 3.48286 3.93324 4.13214 4.16285 Alpha virt. eigenvalues -- 4.16291 4.43750 4.43753 4.82376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804172 0.549915 -0.036559 -0.040334 -0.036564 0.550230 2 C 0.549915 4.804010 0.550243 -0.036555 -0.040335 -0.036553 3 C -0.036559 0.550243 4.804276 0.549791 -0.036550 -0.040335 4 C -0.040334 -0.036555 0.549791 4.804345 0.550220 -0.036553 5 C -0.036564 -0.040335 -0.036550 0.550220 4.804091 0.549886 6 C 0.550230 -0.036553 -0.040335 -0.036553 0.549886 4.804158 7 H 0.366796 -0.041291 0.004699 0.000582 0.004700 -0.041300 8 H -0.041304 0.366778 -0.041309 0.004698 0.000583 0.004699 9 H 0.004696 -0.041283 0.366790 -0.041285 0.004694 0.000582 10 H 0.000583 0.004696 -0.041288 0.366785 -0.041275 0.004695 11 H 0.004698 0.000582 0.004694 -0.041296 0.366769 -0.041298 12 H -0.041295 0.004699 0.000582 0.004697 -0.041295 0.366797 7 8 9 10 11 12 1 C 0.366796 -0.041304 0.004696 0.000583 0.004698 -0.041295 2 C -0.041291 0.366778 -0.041283 0.004696 0.000582 0.004699 3 C 0.004699 -0.041309 0.366790 -0.041288 0.004694 0.000582 4 C 0.000582 0.004698 -0.041285 0.366785 -0.041296 0.004697 5 C 0.004700 0.000583 0.004694 -0.041275 0.366769 -0.041295 6 C -0.041300 0.004699 0.000582 0.004695 -0.041298 0.366797 7 H 0.633826 -0.006332 -0.000180 0.000015 -0.000180 -0.006333 8 H -0.006332 0.633879 -0.006332 -0.000180 0.000015 -0.000180 9 H -0.000180 -0.006332 0.633795 -0.006323 -0.000180 0.000015 10 H 0.000015 -0.000180 -0.006323 0.633788 -0.006326 -0.000180 11 H -0.000180 0.000015 -0.000180 -0.006326 0.633857 -0.006331 12 H -0.006333 -0.000180 0.000015 -0.000180 -0.006331 0.633825 Mulliken charges: 1 1 C -0.085033 2 C -0.084907 3 C -0.085034 4 C -0.085097 5 C -0.084923 6 C -0.085008 7 H 0.084999 8 H 0.084987 9 H 0.085010 10 H 0.085012 11 H 0.084996 12 H 0.084998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000034 2 C 0.000080 3 C -0.000024 4 C -0.000085 5 C 0.000073 6 C -0.000010 Electronic spatial extent (au): = 459.1158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5324 YY= -31.5329 ZZ= -38.6018 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3566 YY= 2.3562 ZZ= -4.7128 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= -0.0029 ZZZ= 0.0008 XYY= 0.0042 XXY= 0.0018 XXZ= 0.0032 XZZ= -0.0002 YZZ= -0.0010 YYZ= 0.0024 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.8263 YYYY= -271.8142 ZZZZ= -39.9817 XXXY= 0.0046 XXXZ= 0.0078 YYYX= 0.0064 YYYZ= 0.0024 ZZZX= 0.0014 ZZZY= 0.0000 XXYY= -90.6088 XXZZ= -60.7749 YYZZ= -60.7731 XXYZ= -0.0027 YYXZ= 0.0040 ZZXY= 0.0002 N-N= 2.030307482098D+02 E-N=-9.433548490260D+02 KE= 2.298533787712D+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 -0.004783755 -0.008464113 -0.000014735 2 6 0.004730231 -0.008579565 0.000121066 3 6 0.009697372 0.000381787 -0.000048243 4 6 0.005137997 0.008191704 0.000032801 5 6 -0.005011651 0.008431966 0.000011897 6 6 -0.009741057 0.000111300 -0.000055567 7 1 0.004342861 0.007507932 0.000001326 8 1 -0.004324996 0.007533392 -0.000045569 9 1 -0.008720113 -0.000011728 -0.000007804 10 1 -0.004394997 -0.007531793 -0.000016845 11 1 0.004399224 -0.007569738 0.000015676 12 1 0.008668884 -0.000001144 0.000005998 ------------------------------------------------------------------- Cartesian Forces: Max 0.009741057 RMS 0.005333104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008755213 RMS 0.002922174 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=-1.35694649D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00787112 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00100 0.00000 0.00216 0.00216 2.63863 R2 2.63584 0.00111 0.00000 0.00240 0.00240 2.63824 R3 2.07796 -0.00867 0.00000 -0.02562 -0.02562 2.05235 R4 2.63562 0.00120 0.00000 0.00257 0.00257 2.63819 R5 2.07805 -0.00869 0.00000 -0.02566 -0.02566 2.05239 R6 2.63697 0.00077 0.00000 0.00165 0.00165 2.63862 R7 2.07809 -0.00872 0.00000 -0.02576 -0.02576 2.05234 R8 2.63584 0.00113 0.00000 0.00240 0.00240 2.63824 R9 2.07809 -0.00872 0.00000 -0.02576 -0.02576 2.05234 R10 2.63643 0.00099 0.00000 0.00214 0.00214 2.63857 R11 2.07825 -0.00876 0.00000 -0.02587 -0.02587 2.05238 R12 2.07795 -0.00867 0.00000 -0.02560 -0.02560 2.05235 A1 2.09437 -0.00002 0.00000 -0.00002 -0.00002 2.09435 A2 2.09435 0.00000 0.00000 -0.00004 -0.00004 2.09431 A3 2.09447 0.00002 0.00000 0.00006 0.00006 2.09453 A4 2.09455 -0.00001 0.00000 -0.00001 -0.00001 2.09453 A5 2.09406 0.00002 0.00000 0.00013 0.00013 2.09419 A6 2.09458 -0.00002 0.00000 -0.00011 -0.00011 2.09446 A7 2.09429 0.00001 0.00000 0.00001 0.00001 2.09430 A8 2.09462 -0.00002 0.00000 -0.00007 -0.00007 2.09454 A9 2.09427 0.00001 0.00000 0.00006 0.00006 2.09434 A10 2.09429 0.00002 0.00000 0.00006 0.00006 2.09435 A11 2.09407 0.00003 0.00000 0.00021 0.00021 2.09428 A12 2.09483 -0.00005 0.00000 -0.00027 -0.00027 2.09456 A13 2.09448 0.00002 0.00000 0.00006 0.00006 2.09454 A14 2.09459 -0.00003 0.00000 -0.00017 -0.00017 2.09442 A15 2.09411 0.00001 0.00000 0.00011 0.00011 2.09423 A16 2.09440 -0.00003 0.00000 -0.00009 -0.00010 2.09430 A17 2.09453 0.00001 0.00000 0.00005 0.00005 2.09458 A18 2.09426 0.00001 0.00000 0.00005 0.00005 2.09430 D1 0.00056 -0.00002 0.00000 -0.00067 -0.00067 -0.00010 D2 3.14078 0.00002 0.00000 0.00086 0.00086 -3.14155 D3 -3.14112 -0.00001 0.00000 -0.00065 -0.00065 3.14142 D4 -0.00091 0.00002 0.00000 0.00087 0.00087 -0.00003 D5 0.00026 -0.00001 0.00000 -0.00036 -0.00036 -0.00010 D6 3.14140 0.00001 0.00000 0.00024 0.00024 -3.14154 D7 -3.14124 -0.00001 0.00000 -0.00037 -0.00037 3.14157 D8 -0.00010 0.00001 0.00000 0.00022 0.00022 0.00012 D9 -0.00099 0.00003 0.00000 0.00120 0.00120 0.00020 D10 3.14093 0.00002 0.00000 0.00082 0.00082 -3.14144 D11 -3.14120 -0.00001 0.00000 -0.00033 -0.00033 -3.14153 D12 0.00072 -0.00002 0.00000 -0.00071 -0.00071 0.00001 D13 0.00060 -0.00002 0.00000 -0.00070 -0.00070 -0.00011 D14 -3.14153 0.00000 0.00000 -0.00016 -0.00016 3.14149 D15 -3.14132 -0.00001 0.00000 -0.00032 -0.00032 3.14154 D16 -0.00026 0.00000 0.00000 0.00022 0.00022 -0.00005 D17 0.00023 -0.00001 0.00000 -0.00032 -0.00032 -0.00009 D18 -3.14158 0.00000 0.00000 0.00009 0.00009 -3.14149 D19 -3.14083 -0.00002 0.00000 -0.00086 -0.00086 3.14150 D20 0.00054 -0.00001 0.00000 -0.00045 -0.00045 0.00009 D21 -0.00066 0.00002 0.00000 0.00085 0.00085 0.00019 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 -0.00016 -0.00016 -0.00014 Item Value Threshold Converged? Maximum Force 0.008755 0.000450 NO RMS Force 0.002922 0.000300 NO Maximum Displacement 0.023560 0.001800 NO RMS Displacement 0.007871 0.001200 NO Predicted change in Energy=-6.811902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967834 0.802213 0.000075 2 6 0 -2.571532 0.802239 0.000585 3 6 0 -1.873352 2.011187 -0.000088 4 6 0 -2.571465 3.220436 -0.001025 5 6 0 -3.967562 3.220408 -0.001418 6 6 0 -4.665847 2.011291 -0.000984 7 1 0 -4.510761 -0.138397 0.000435 8 1 0 -2.028672 -0.138435 0.001372 9 1 0 -0.787303 2.011219 0.000166 10 1 0 -2.028305 4.160904 -0.001452 11 1 0 -4.510639 4.160950 -0.002242 12 1 0 -5.751904 2.011525 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792427 2.418198 1.396298 0.000000 5 C 2.418196 2.792212 2.418250 1.396097 0.000000 6 C 1.396099 2.418256 2.792495 2.418361 1.396269 7 H 1.086055 2.155319 3.402445 3.878483 3.402446 8 H 2.155266 1.086078 2.155226 3.402447 3.878290 9 H 3.402569 2.155251 1.086049 2.155329 3.402380 10 H 3.878477 3.402312 2.155295 1.086049 2.155284 11 H 3.402316 3.878284 3.402465 2.155217 1.086072 12 H 2.155305 3.402520 3.878552 3.402449 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402355 2.482088 0.000000 9 H 3.878545 4.299417 2.482340 0.000000 10 H 3.402568 4.964532 4.299340 2.482183 0.000000 11 H 2.155255 4.299348 4.964361 4.299370 2.482334 12 H 1.086057 2.482459 4.299394 4.964601 4.299421 11 12 11 H 0.000000 12 H 2.482090 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 -1.061591 -0.906884 0.000005 2 6 0 0.254730 -1.372672 0.000067 3 6 0 1.316224 -0.465897 -0.000055 4 6 0 1.061514 0.906973 0.000008 5 6 0 -0.254614 1.372691 0.000061 6 6 0 -1.316264 0.465791 -0.000056 7 1 0 -1.887207 -1.612487 -0.000065 8 1 0 0.452678 -2.440558 0.000077 9 1 0 2.340068 -0.828177 -0.000148 10 1 0 1.887303 1.612363 0.000009 11 1 0 -0.452811 2.440525 0.000014 12 1 0 -2.340025 0.828324 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912212 5.6904565 2.8454194 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2663228339 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.932903 0.000000 0.000000 0.360129 Ang= 42.22 deg. 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 canonical form, NReq=27364940. 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) = -232.258205509 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0101 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 0.000168088 0.000019775 -0.000002556 2 6 -0.000095882 -0.000059154 -0.000013959 3 6 -0.000070800 0.000112915 0.000010642 4 6 -0.000007632 -0.000115868 -0.000000321 5 6 -0.000064019 -0.000033039 -0.000014903 6 6 0.000067220 0.000067817 0.000014669 7 1 -0.000104216 -0.000173971 0.000003650 8 1 0.000099347 -0.000160008 0.000000400 9 1 0.000206714 -0.000004425 0.000002708 10 1 0.000089249 0.000187592 -0.000001338 11 1 -0.000086472 0.000172546 0.000004220 12 1 -0.000201596 -0.000014181 -0.000003211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206714 RMS 0.000095495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212163 RMS 0.000085049 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= -6.84D-04 DEPred=-6.81D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.0454D-01 1.8984D-01 Trust test= 1.00D+00 RLast= 6.33D-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 0.34654 0.42113 Eigenvalues --- 0.42129 0.46347 0.46445 0.46464 0.46468 RFO step: Lambda=-4.31728876D-07 EMin= 2.15190309D-02 Quartic linear search produced a step of -0.01922. Iteration 1 RMS(Cart)= 0.00031462 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 0.00006 -0.00004 0.00017 0.00013 2.63876 R2 2.63824 0.00021 -0.00005 0.00050 0.00045 2.63870 R3 2.05235 0.00020 0.00049 0.00004 0.00054 2.05288 R4 2.63819 0.00020 -0.00005 0.00048 0.00043 2.63862 R5 2.05239 0.00019 0.00049 0.00000 0.00049 2.05288 R6 2.63862 0.00012 -0.00003 0.00029 0.00025 2.63887 R7 2.05234 0.00021 0.00049 0.00005 0.00055 2.05288 R8 2.63824 0.00016 -0.00005 0.00039 0.00034 2.63858 R9 2.05234 0.00021 0.00049 0.00005 0.00055 2.05288 R10 2.63857 0.00011 -0.00004 0.00027 0.00023 2.63880 R11 2.05238 0.00019 0.00050 0.00001 0.00051 2.05289 R12 2.05235 0.00020 0.00049 0.00004 0.00053 2.05288 A1 2.09435 0.00003 0.00000 0.00011 0.00012 2.09446 A2 2.09431 0.00000 0.00000 0.00002 0.00002 2.09432 A3 2.09453 -0.00003 0.00000 -0.00013 -0.00013 2.09440 A4 2.09453 -0.00004 0.00000 -0.00018 -0.00018 2.09435 A5 2.09419 0.00002 0.00000 0.00008 0.00007 2.09426 A6 2.09446 0.00002 0.00000 0.00010 0.00010 2.09457 A7 2.09430 0.00001 0.00000 0.00006 0.00006 2.09437 A8 2.09454 -0.00002 0.00000 -0.00012 -0.00011 2.09443 A9 2.09434 0.00001 0.00000 0.00005 0.00005 2.09439 A10 2.09435 0.00003 0.00000 0.00012 0.00012 2.09446 A11 2.09428 0.00000 0.00000 0.00000 -0.00001 2.09427 A12 2.09456 -0.00002 0.00001 -0.00011 -0.00011 2.09445 A13 2.09454 -0.00004 0.00000 -0.00018 -0.00018 2.09435 A14 2.09442 0.00000 0.00000 -0.00004 -0.00003 2.09439 A15 2.09423 0.00004 0.00000 0.00022 0.00022 2.09445 A16 2.09430 0.00002 0.00000 0.00007 0.00007 2.09437 A17 2.09458 -0.00001 0.00000 -0.00007 -0.00007 2.09451 A18 2.09430 0.00000 0.00000 0.00000 0.00000 2.09431 D1 -0.00010 0.00000 0.00001 0.00011 0.00012 0.00002 D2 -3.14155 0.00000 -0.00002 -0.00002 -0.00004 3.14159 D3 3.14142 0.00000 0.00001 0.00018 0.00019 -3.14158 D4 -0.00003 0.00000 -0.00002 0.00005 0.00003 0.00000 D5 -0.00010 0.00000 0.00001 0.00010 0.00011 0.00001 D6 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D7 3.14157 0.00000 0.00001 0.00003 0.00003 -3.14158 D8 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00001 D9 0.00020 -0.00001 -0.00002 -0.00021 -0.00024 -0.00003 D10 -3.14144 0.00000 -0.00002 -0.00013 -0.00015 -3.14159 D11 -3.14153 0.00000 0.00001 -0.00008 -0.00008 3.14158 D12 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D13 -0.00011 0.00000 0.00001 0.00012 0.00013 0.00002 D14 3.14149 0.00000 0.00000 0.00011 0.00012 -3.14158 D15 3.14154 0.00000 0.00001 0.00004 0.00004 3.14158 D16 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D17 -0.00009 0.00000 0.00001 0.00009 0.00010 0.00001 D18 -3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14158 D19 3.14150 0.00000 0.00002 0.00009 0.00011 -3.14158 D20 0.00009 0.00000 0.00001 -0.00011 -0.00010 -0.00001 D21 0.00019 -0.00001 -0.00002 -0.00020 -0.00021 -0.00002 D22 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D23 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D24 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00001 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-5.157444D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.086 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0002 ! ! R9 R(4,10) 1.086 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0861 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9972 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9949 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0079 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9881 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.004 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9948 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0086 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9966 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9972 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9934 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0094 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0083 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0014 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9904 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9946 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0106 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9948 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0023 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.01 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0055 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9972 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0013 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0117 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.9914 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0036 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0062 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0059 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9969 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0028 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0051 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0058 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0055 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0054 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.011 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0027 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.9999 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967834 0.802213 0.000075 2 6 0 -2.571532 0.802239 0.000585 3 6 0 -1.873352 2.011187 -0.000088 4 6 0 -2.571465 3.220436 -0.001025 5 6 0 -3.967562 3.220408 -0.001418 6 6 0 -4.665847 2.011291 -0.000984 7 1 0 -4.510761 -0.138397 0.000435 8 1 0 -2.028672 -0.138435 0.001372 9 1 0 -0.787303 2.011219 0.000166 10 1 0 -2.028305 4.160904 -0.001452 11 1 0 -4.510639 4.160950 -0.002242 12 1 0 -5.751904 2.011525 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792427 2.418198 1.396298 0.000000 5 C 2.418196 2.792212 2.418250 1.396097 0.000000 6 C 1.396099 2.418256 2.792495 2.418361 1.396269 7 H 1.086055 2.155319 3.402445 3.878483 3.402446 8 H 2.155266 1.086078 2.155226 3.402447 3.878290 9 H 3.402569 2.155251 1.086049 2.155329 3.402380 10 H 3.878477 3.402312 2.155295 1.086049 2.155284 11 H 3.402316 3.878284 3.402465 2.155217 1.086072 12 H 2.155305 3.402520 3.878552 3.402449 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402355 2.482088 0.000000 9 H 3.878545 4.299417 2.482340 0.000000 10 H 3.402568 4.964532 4.299340 2.482183 0.000000 11 H 2.155255 4.299348 4.964361 4.299370 2.482334 12 H 1.086057 2.482459 4.299394 4.964601 4.299421 11 12 11 H 0.000000 12 H 2.482090 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 -1.061591 -0.906884 0.000005 2 6 0 0.254730 -1.372672 0.000067 3 6 0 1.316224 -0.465897 -0.000055 4 6 0 1.061514 0.906973 0.000008 5 6 0 -0.254614 1.372691 0.000061 6 6 0 -1.316264 0.465791 -0.000056 7 1 0 -1.887207 -1.612487 -0.000065 8 1 0 0.452678 -2.440558 0.000077 9 1 0 2.340068 -0.828177 -0.000148 10 1 0 1.887303 1.612363 0.000009 11 1 0 -0.452811 2.440525 0.000014 12 1 0 -2.340025 0.828324 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912212 5.6904565 2.8454194 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 Alpha occ. eigenvalues -- -10.18684 -0.84677 -0.74006 -0.74004 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45822 -0.43854 -0.41658 Alpha occ. eigenvalues -- -0.41655 -0.35998 -0.33963 -0.33960 -0.24692 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09118 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31823 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54835 0.55047 0.56116 0.59185 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62466 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81989 0.81991 Alpha virt. eigenvalues -- 0.82633 0.84426 0.84429 0.92469 0.93699 Alpha virt. eigenvalues -- 0.93702 0.95846 1.07892 1.07893 1.12959 Alpha virt. eigenvalues -- 1.12965 1.20180 1.26174 1.30038 1.40664 Alpha virt. eigenvalues -- 1.40669 1.42836 1.42840 1.43161 1.43166 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81492 1.88215 1.92375 Alpha virt. eigenvalues -- 1.92380 1.96914 1.96916 1.97802 1.97805 Alpha virt. eigenvalues -- 2.02384 2.07416 2.07420 2.29652 2.29658 Alpha virt. eigenvalues -- 2.35669 2.35672 2.36699 2.41104 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44330 2.44333 2.49463 2.49466 Alpha virt. eigenvalues -- 2.52598 2.59338 2.60037 2.60040 2.65790 Alpha virt. eigenvalues -- 2.77198 2.81150 2.81152 3.04930 3.04935 Alpha virt. eigenvalues -- 3.19267 3.23529 3.24816 3.24817 3.39481 Alpha virt. eigenvalues -- 3.50923 3.50929 3.95294 4.13050 4.16186 Alpha virt. eigenvalues -- 4.16188 4.43905 4.43907 4.83094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803149 0.549447 -0.035806 -0.040528 -0.035808 0.549611 2 C 0.549447 4.803199 0.549630 -0.035809 -0.040541 -0.035807 3 C -0.035806 0.549630 4.803182 0.549450 -0.035806 -0.040521 4 C -0.040528 -0.035809 0.549450 4.803143 0.549611 -0.035807 5 C -0.035808 -0.040541 -0.035806 0.549611 4.803195 0.549467 6 C 0.549611 -0.035807 -0.040521 -0.035807 0.549467 4.803185 7 H 0.368556 -0.042251 0.004828 0.000601 0.004829 -0.042257 8 H -0.042254 0.368561 -0.042254 0.004830 0.000601 0.004829 9 H 0.004828 -0.042248 0.368570 -0.042249 0.004829 0.000600 10 H 0.000601 0.004830 -0.042259 0.368557 -0.042251 0.004828 11 H 0.004830 0.000601 0.004829 -0.042254 0.368561 -0.042256 12 H -0.042248 0.004828 0.000600 0.004828 -0.042248 0.368570 7 8 9 10 11 12 1 C 0.368556 -0.042254 0.004828 0.000601 0.004830 -0.042248 2 C -0.042251 0.368561 -0.042248 0.004830 0.000601 0.004828 3 C 0.004828 -0.042254 0.368570 -0.042259 0.004829 0.000600 4 C 0.000601 0.004830 -0.042249 0.368557 -0.042254 0.004828 5 C 0.004829 0.000601 0.004829 -0.042251 0.368561 -0.042248 6 C -0.042257 0.004829 0.000600 0.004828 -0.042256 0.368570 7 H 0.634545 -0.006455 -0.000189 0.000015 -0.000189 -0.006452 8 H -0.006455 0.634558 -0.006456 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006456 0.634509 -0.006452 -0.000189 0.000016 10 H 0.000015 -0.000189 -0.006452 0.634546 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634559 -0.006457 12 H -0.006452 -0.000189 0.000016 -0.000189 -0.006457 0.634508 Mulliken charges: 1 1 C -0.084376 2 C -0.084439 3 C -0.084443 4 C -0.084373 5 C -0.084439 6 C -0.084443 7 H 0.084419 8 H 0.084405 9 H 0.084432 10 H 0.084419 11 H 0.084405 12 H 0.084432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000043 2 C -0.000034 3 C -0.000011 4 C 0.000046 5 C -0.000034 6 C -0.000010 Electronic spatial extent (au): = 458.0698 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= -31.4718 YY= -31.4736 ZZ= -38.5312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3537 YY= 2.3519 ZZ= -4.7057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= -0.0015 ZZZ= -0.0001 XYY= -0.0023 XXY= 0.0015 XXZ= -0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6823 YYYY= -270.6700 ZZZZ= -39.8986 XXXY= -0.0022 XXXZ= -0.0006 YYYX= 0.0022 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2236 XXZZ= -60.4115 YYZZ= -60.4066 XXYZ= 0.0007 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.032663228339D+02 E-N=-9.439043780034D+02 KE= 2.299468078956D+02 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\13-Oct-201 3\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\benzene optimisation\\0 ,1\C,-3.9678342325,0.8022130349,0.0000754413\C,-2.5715324445,0.8022387 409,0.0005849496\C,-1.8733520248,2.0111866812,-0.0000884553\C,-2.57146 51579,3.2204362156,-0.0010245063\C,-3.9675620745,3.220408388,-0.001418 4465\C,-4.6658473765,2.0112908271,-0.0009840915\H,-4.5107606776,-0.138 3969393,0.0004347182\H,-2.0286723613,-0.1384351487,0.0013717405\H,-0.7 873027425,2.011218896,0.0001663169\H,-2.0283045368,4.1609035975,-0.001 4522745\H,-4.5106387802,4.1609500446,-0.0022418169\H,-5.7519039108,2.0 115248224,-0.0013345753\\Version=ES64L-G09RevD.01\State=1-A\HF=-232.25 82055\RMSD=5.508e-09\RMSF=9.549e-05\Dipole=0.0000036,0.0000026,-0.0000 413\Quadrupole=1.7497829,1.7487527,-3.4985356,0.0004392,0.0016479,-0.0 033483\PG=C01 [X(C6H6)]\\@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 1 minutes 13.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 13:52:25 2013.