Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1296. 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: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2013 ****************************************** %chk=E:\3rdyearlab\sp_benzene_opthigh.chk Default route: MaxDisk=10GB ------------------------------------------------------ # opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------ 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Benzene opt high ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.36259 -0.30926 0. C -0.41336 -1.33468 0.00009 C 0.9491 -1.02541 -0.00008 C 1.36257 0.30938 0.00001 C 0.41347 1.33464 0.00007 C -0.94919 1.02533 -0.00007 H -2.41949 -0.54926 -0.00007 H -0.73418 -2.36992 0.0001 H 1.68545 -1.82066 -0.00016 H 2.41952 0.54911 0.00002 H 0.73405 2.36995 0.00003 H -1.68534 1.82077 -0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 estimate D2E/DX2 ! ! R2 R(1,6) 1.3971 estimate D2E/DX2 ! ! R3 R(1,7) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.3971 estimate D2E/DX2 ! ! R5 R(2,8) 1.0838 estimate D2E/DX2 ! ! R6 R(3,4) 1.3974 estimate D2E/DX2 ! ! R7 R(3,9) 1.0838 estimate D2E/DX2 ! ! R8 R(4,5) 1.3971 estimate D2E/DX2 ! ! R9 R(4,10) 1.0838 estimate D2E/DX2 ! ! R10 R(5,6) 1.3973 estimate D2E/DX2 ! ! R11 R(5,11) 1.0838 estimate D2E/DX2 ! ! R12 R(6,12) 1.0838 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9986 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9964 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.005 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0016 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9911 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0073 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0087 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.9913 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9981 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9904 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0114 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0021 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0044 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.9935 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9996 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0062 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.9941 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0094 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9881 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0004 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0053 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9951 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.9972 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0073 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.017 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9907 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9953 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.003 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0098 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 179.9918 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 179.9979 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0005 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.0049 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.9927 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 179.9935 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0056 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0125 estimate D2E/DX2 ! ! D22 D(4,5,6,12) -179.9977 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -179.9997 estimate D2E/DX2 ! ! D24 D(11,5,6,12) -0.0099 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 -1.362594 -0.309256 -0.000003 2 6 0 -0.413355 -1.334680 0.000091 3 6 0 0.949100 -1.025414 -0.000080 4 6 0 1.362569 0.309380 0.000014 5 6 0 0.413472 1.334640 0.000071 6 6 0 -0.949193 1.025331 -0.000069 7 1 0 -2.419491 -0.549264 -0.000065 8 1 0 -0.734179 -2.369924 0.000095 9 1 0 1.685446 -1.820660 -0.000159 10 1 0 2.419521 0.549114 0.000016 11 1 0 0.734049 2.369954 0.000025 12 1 0 -1.685339 1.820772 -0.000062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397336 0.000000 3 C 2.420085 1.397115 0.000000 4 C 2.794499 2.420091 1.397366 0.000000 5 C 2.420084 2.794443 2.420073 1.397120 0.000000 6 C 1.397148 2.420077 2.794472 2.420089 1.397329 7 H 1.083806 2.154405 3.402076 3.878305 3.402172 8 H 2.154358 1.083816 2.154329 3.402208 3.878260 9 H 3.402189 2.154331 1.083800 2.154372 3.402034 10 H 3.878298 3.402039 2.154362 1.083799 2.154364 11 H 3.402070 3.878253 3.402171 2.154299 1.083810 12 H 2.154341 3.402179 3.878278 3.402065 2.154375 6 7 8 9 10 6 C 0.000000 7 H 2.154327 0.000000 8 H 3.402056 2.480943 0.000000 9 H 3.878271 4.297320 2.481184 0.000000 10 H 3.402208 4.962104 4.297279 2.480866 0.000000 11 H 2.154371 4.297284 4.962070 4.297255 2.481184 12 H 1.083807 2.481139 4.297283 4.962078 4.297324 11 12 11 H 0.000000 12 H 2.480935 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 -1.364415 0.301122 0.000003 2 6 0 -0.421309 1.332191 -0.000091 3 6 0 0.942966 1.031057 0.000080 4 6 0 1.364390 -0.301247 -0.000014 5 6 0 0.421426 -1.332150 -0.000071 6 6 0 -0.943060 -1.030975 0.000069 7 1 0 -2.422724 0.534822 0.000065 8 1 0 -0.748303 2.365502 -0.000095 9 1 0 1.674556 1.830681 0.000159 10 1 0 2.422753 -0.534672 -0.000016 11 1 0 0.748173 -2.365533 -0.000025 12 1 0 -1.674448 -1.830793 0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6853050 5.6852182 2.8426308 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 203.2007168780 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= 5.21D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -232.258175393 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0100 ********************************************************************** 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 -- -10.18787 -10.18761 -10.18761 -10.18706 -10.18706 Alpha occ. eigenvalues -- -10.18679 -0.84623 -0.73992 -0.73992 -0.59758 Alpha occ. eigenvalues -- -0.59758 -0.51810 -0.45909 -0.43817 -0.41675 Alpha occ. eigenvalues -- -0.41674 -0.35955 -0.33983 -0.33981 -0.24671 Alpha occ. eigenvalues -- -0.24670 Alpha virt. eigenvalues -- 0.00249 0.00250 0.09202 0.14582 0.14582 Alpha virt. eigenvalues -- 0.16139 0.18207 0.18208 0.19123 0.30055 Alpha virt. eigenvalues -- 0.30056 0.31760 0.31762 0.46763 0.52720 Alpha virt. eigenvalues -- 0.54749 0.55004 0.56018 0.59166 0.60090 Alpha virt. eigenvalues -- 0.60091 0.60176 0.60176 0.62468 0.62469 Alpha virt. eigenvalues -- 0.66715 0.66715 0.74247 0.82132 0.82132 Alpha virt. eigenvalues -- 0.82679 0.84575 0.84575 0.92604 0.93658 Alpha virt. eigenvalues -- 0.93660 0.95785 1.07834 1.07835 1.12903 Alpha virt. eigenvalues -- 1.12904 1.20130 1.26185 1.30062 1.40635 Alpha virt. eigenvalues -- 1.40635 1.42798 1.42800 1.43224 1.43225 Alpha virt. eigenvalues -- 1.75143 1.75659 1.81632 1.88234 1.92628 Alpha virt. eigenvalues -- 1.92629 1.96752 1.96753 1.97738 1.97738 Alpha virt. eigenvalues -- 2.02259 2.07262 2.07262 2.29568 2.29570 Alpha virt. eigenvalues -- 2.35802 2.35806 2.36913 2.41264 2.41701 Alpha virt. eigenvalues -- 2.41704 2.44254 2.44256 2.49548 2.49551 Alpha virt. eigenvalues -- 2.52874 2.59157 2.60257 2.60258 2.65590 Alpha virt. eigenvalues -- 2.77396 2.81201 2.81204 3.05123 3.05127 Alpha virt. eigenvalues -- 3.19264 3.24047 3.25317 3.25318 3.39735 Alpha virt. eigenvalues -- 3.51302 3.51305 3.95422 4.12931 4.16160 Alpha virt. eigenvalues -- 4.16160 4.43891 4.43892 4.83077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803587 0.548970 -0.035639 -0.040391 -0.035639 0.549131 2 C 0.548970 4.803566 0.549151 -0.035640 -0.040392 -0.035641 3 C -0.035639 0.549151 4.803580 0.548957 -0.035640 -0.040391 4 C -0.040391 -0.035640 0.548957 4.803585 0.549145 -0.035639 5 C -0.035639 -0.040392 -0.035640 0.549145 4.803564 0.548976 6 C 0.549131 -0.035641 -0.040391 -0.035639 0.548976 4.803580 7 H 0.368868 -0.042373 0.004835 0.000599 0.004835 -0.042374 8 H -0.042377 0.368868 -0.042375 0.004835 0.000599 0.004835 9 H 0.004835 -0.042374 0.368869 -0.042376 0.004836 0.000599 10 H 0.000599 0.004835 -0.042376 0.368870 -0.042372 0.004835 11 H 0.004835 0.000599 0.004835 -0.042377 0.368868 -0.042376 12 H -0.042375 0.004835 0.000599 0.004835 -0.042374 0.368869 7 8 9 10 11 12 1 C 0.368868 -0.042377 0.004835 0.000599 0.004835 -0.042375 2 C -0.042373 0.368868 -0.042374 0.004835 0.000599 0.004835 3 C 0.004835 -0.042375 0.368869 -0.042376 0.004835 0.000599 4 C 0.000599 0.004835 -0.042376 0.368870 -0.042377 0.004835 5 C 0.004835 0.000599 0.004836 -0.042372 0.368868 -0.042374 6 C -0.042374 0.004835 0.000599 0.004835 -0.042376 0.368869 7 H 0.634462 -0.006447 -0.000190 0.000016 -0.000190 -0.006446 8 H -0.006447 0.634472 -0.006447 -0.000190 0.000016 -0.000190 9 H -0.000190 -0.006447 0.634468 -0.006447 -0.000190 0.000016 10 H 0.000016 -0.000190 -0.006447 0.634461 -0.006447 -0.000190 11 H -0.000190 0.000016 -0.000190 -0.006447 0.634473 -0.006447 12 H -0.006446 -0.000190 0.000016 -0.000190 -0.006447 0.634465 Mulliken charges: 1 1 C -0.084405 2 C -0.084403 3 C -0.084405 4 C -0.084402 5 C -0.084405 6 C -0.084404 7 H 0.084406 8 H 0.084402 9 H 0.084403 10 H 0.084406 11 H 0.084401 12 H 0.084405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C -0.000001 3 C -0.000002 4 C 0.000005 5 C -0.000004 6 C 0.000001 Electronic spatial extent (au): = 458.2939 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= -31.4570 YY= -31.4578 ZZ= -38.5304 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3581 YY= 2.3573 ZZ= -4.7153 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0019 YYY= -0.0022 ZZZ= 0.0001 XYY= -0.0017 XXY= 0.0022 XXZ= 0.0006 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6924 YYYY= -270.6953 ZZZZ= -39.9060 XXXY= 0.0009 XXXZ= -0.0005 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -90.2316 XXZZ= -60.4098 YYZZ= -60.4091 XXYZ= 0.0006 YYXZ= 0.0007 ZZXY= 0.0000 N-N= 2.032007168780D+02 E-N=-9.437756686554D+02 KE= 2.299498751118D+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 0.002515422 0.000496789 0.000000988 2 6 0.000644677 0.002445469 -0.000022383 3 6 -0.001643450 0.001965565 0.000019458 4 6 -0.002479655 -0.000692586 -0.000003689 5 6 -0.000828430 -0.002388748 -0.000016507 6 6 0.001784644 -0.001829012 0.000016799 7 1 -0.001681661 -0.000377845 0.000003242 8 1 -0.000498018 -0.001644697 0.000001218 9 1 0.001165677 -0.001276466 0.000001349 10 1 0.001681862 0.000397719 -0.000001257 11 1 0.000515183 0.001644163 0.000005046 12 1 -0.001176252 0.001259650 -0.000004263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515422 RMS 0.001257475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001728591 RMS 0.000637555 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02124 0.02125 0.02125 0.02125 0.02125 Eigenvalues --- 0.02125 0.02125 0.02126 0.02126 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35537 0.35538 Eigenvalues --- 0.35538 0.35538 0.35539 0.35539 0.41816 Eigenvalues --- 0.41819 0.46063 0.46080 0.46084 0.46100 RFO step: Lambda=-5.91358521D-05 EMin= 2.12440859D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00118522 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64058 -0.00087 0.00000 -0.00190 -0.00190 2.63869 R2 2.64023 -0.00079 0.00000 -0.00172 -0.00172 2.63851 R3 2.04810 0.00172 0.00000 0.00485 0.00485 2.05295 R4 2.64016 -0.00076 0.00000 -0.00165 -0.00165 2.63851 R5 2.04812 0.00172 0.00000 0.00483 0.00483 2.05295 R6 2.64064 -0.00089 0.00000 -0.00194 -0.00194 2.63870 R7 2.04808 0.00173 0.00000 0.00486 0.00486 2.05295 R8 2.64017 -0.00077 0.00000 -0.00167 -0.00167 2.63850 R9 2.04808 0.00173 0.00000 0.00486 0.00486 2.05294 R10 2.64057 -0.00086 0.00000 -0.00188 -0.00188 2.63869 R11 2.04810 0.00172 0.00000 0.00485 0.00485 2.05295 R12 2.04810 0.00172 0.00000 0.00485 0.00485 2.05295 A1 2.09437 0.00000 0.00000 0.00002 0.00002 2.09439 A2 2.09433 0.00000 0.00000 0.00002 0.00002 2.09435 A3 2.09448 -0.00001 0.00000 -0.00004 -0.00004 2.09444 A4 2.09442 0.00000 0.00000 -0.00002 -0.00002 2.09440 A5 2.09424 0.00001 0.00000 0.00008 0.00008 2.09432 A6 2.09452 -0.00001 0.00000 -0.00006 -0.00006 2.09447 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09455 -0.00001 0.00000 -0.00008 -0.00008 2.09447 A9 2.09424 0.00001 0.00000 0.00008 0.00008 2.09432 A10 2.09436 0.00001 0.00000 0.00003 0.00003 2.09439 A11 2.09423 0.00001 0.00000 0.00008 0.00008 2.09431 A12 2.09459 -0.00002 0.00000 -0.00011 -0.00011 2.09448 A13 2.09443 -0.00001 0.00000 -0.00003 -0.00003 2.09440 A14 2.09447 0.00000 0.00000 -0.00002 -0.00002 2.09445 A15 2.09428 0.00001 0.00000 0.00006 0.00006 2.09434 A16 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A17 2.09450 -0.00001 0.00000 -0.00005 -0.00005 2.09445 A18 2.09429 0.00001 0.00000 0.00004 0.00004 2.09434 D1 -0.00016 0.00000 0.00000 0.00023 0.00023 0.00006 D2 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14157 D3 3.14139 0.00001 0.00000 0.00026 0.00026 -3.14154 D4 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D5 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00002 D6 -3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14158 D7 3.14154 0.00000 0.00000 0.00008 0.00008 -3.14156 D8 0.00013 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D9 0.00030 -0.00001 0.00000 -0.00040 -0.00040 -0.00011 D10 -3.14143 0.00000 0.00000 -0.00020 -0.00020 3.14155 D11 -3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14157 D12 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00004 D13 -0.00017 0.00001 0.00000 0.00024 0.00024 0.00006 D14 3.14145 0.00000 0.00000 0.00018 0.00018 -3.14155 D15 3.14156 0.00000 0.00000 0.00004 0.00004 3.14159 D16 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D17 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D18 -3.14147 0.00000 0.00000 -0.00015 -0.00015 3.14156 D19 3.14148 0.00000 0.00000 0.00016 0.00016 -3.14155 D20 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D21 0.00022 -0.00001 0.00000 -0.00028 -0.00028 -0.00006 D22 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14156 D23 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D24 -0.00017 0.00000 0.00000 0.00019 0.00019 0.00002 Item Value Threshold Converged? Maximum Force 0.001729 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.002971 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-2.956793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361655 -0.309067 -0.000010 2 6 0 -0.413116 -1.333772 -0.000047 3 6 0 0.948483 -1.024692 0.000013 4 6 0 1.361643 0.309122 -0.000019 5 6 0 0.413170 1.333754 -0.000033 6 6 0 -0.948525 1.024653 0.000011 7 1 0 -2.421063 -0.549604 -0.000005 8 1 0 -0.734633 -2.371479 -0.000042 9 1 0 1.686518 -1.821882 0.000022 10 1 0 2.421083 0.549519 -0.000010 11 1 0 0.734555 2.371503 -0.000031 12 1 0 -1.686454 1.821939 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396333 0.000000 3 C 2.418441 1.396239 0.000000 4 C 2.792582 2.418444 1.396339 0.000000 5 C 2.418443 2.792569 2.418436 1.396236 0.000000 6 C 1.396240 2.418435 2.792572 2.418442 1.396337 7 H 1.086372 2.155637 3.402874 3.878954 3.402928 8 H 2.155621 1.086375 2.155625 3.402940 3.878944 9 H 3.402935 2.155624 1.086373 2.155626 3.402860 10 H 3.878953 3.402862 2.155618 1.086372 2.155630 11 H 3.402875 3.878945 3.402927 2.155611 1.086375 12 H 2.155617 3.402926 3.878944 3.402869 2.155631 6 7 8 9 10 6 C 0.000000 7 H 2.155610 0.000000 8 H 3.402861 2.482594 0.000000 9 H 3.878945 4.300106 2.482747 0.000000 10 H 3.402941 4.965325 4.300090 2.482565 0.000000 11 H 2.155635 4.300093 4.965320 4.300083 2.482742 12 H 1.086373 2.482714 4.300084 4.965317 4.300107 11 12 11 H 0.000000 12 H 2.482600 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 -1.389048 0.142035 -0.000003 2 6 0 -0.571468 1.273984 0.000033 3 6 0 0.817526 1.131930 -0.000026 4 6 0 1.389042 -0.142092 0.000006 5 6 0 0.571519 -1.273961 0.000020 6 6 0 -0.817572 -1.131896 -0.000024 7 1 0 -2.469777 0.252616 -0.000008 8 1 0 -1.016185 2.265164 0.000029 9 1 0 1.453678 2.012564 -0.000035 10 1 0 2.469786 -0.252530 -0.000003 11 1 0 1.016110 -2.265198 0.000018 12 1 0 -1.453608 -2.012615 -0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6898353 5.6897895 2.8449062 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 203.2453719847 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= 5.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "E:\3rdyearlab\sp_benzene_opthigh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998338 -0.000001 0.000000 -0.057635 Ang= -6.61 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -232.258203956 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 -0.000054402 -0.000051955 -0.000001778 2 6 -0.000062960 -0.000054573 0.000008330 3 6 0.000076457 -0.000021204 -0.000007772 4 6 0.000073524 -0.000036513 0.000002490 5 6 -0.000021841 0.000081201 0.000003925 6 6 -0.000010054 0.000082956 -0.000003744 7 1 0.000016784 0.000007062 -0.000000145 8 1 0.000011868 0.000017306 -0.000000999 9 1 -0.000017484 0.000009406 0.000000411 10 1 -0.000019041 0.000003323 -0.000000343 11 1 -0.000002421 -0.000020627 -0.000000722 12 1 0.000009569 -0.000016383 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082956 RMS 0.000034234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074155 RMS 0.000019244 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.86D-05 DEPred=-2.96D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 5.0454D-01 3.8098D-02 Trust test= 9.66D-01 RLast= 1.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.02124 0.02125 0.02125 0.02125 0.02125 Eigenvalues --- 0.02125 0.02126 0.02126 0.02126 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35534 0.35537 Eigenvalues --- 0.35538 0.35539 0.35539 0.35607 0.41812 Eigenvalues --- 0.41814 0.46014 0.46080 0.46084 0.46899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.00661092D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98242 0.01758 Iteration 1 RMS(Cart)= 0.00005060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63869 0.00003 0.00003 0.00003 0.00006 2.63875 R2 2.63851 0.00007 0.00003 0.00012 0.00015 2.63866 R3 2.05295 -0.00002 -0.00009 0.00004 -0.00005 2.05290 R4 2.63851 0.00007 0.00003 0.00012 0.00014 2.63865 R5 2.05295 -0.00002 -0.00009 0.00003 -0.00005 2.05290 R6 2.63870 0.00003 0.00003 0.00002 0.00005 2.63875 R7 2.05295 -0.00002 -0.00009 0.00004 -0.00005 2.05290 R8 2.63850 0.00007 0.00003 0.00013 0.00016 2.63866 R9 2.05294 -0.00002 -0.00009 0.00004 -0.00005 2.05290 R10 2.63869 0.00002 0.00003 0.00001 0.00005 2.63874 R11 2.05295 -0.00002 -0.00009 0.00003 -0.00005 2.05290 R12 2.05295 -0.00002 -0.00009 0.00004 -0.00005 2.05290 A1 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A2 2.09435 0.00000 0.00000 0.00001 0.00001 2.09436 A3 2.09444 0.00000 0.00000 -0.00002 -0.00002 2.09443 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09432 0.00001 0.00000 0.00005 0.00005 2.09437 A6 2.09447 -0.00001 0.00000 -0.00004 -0.00004 2.09442 A7 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A8 2.09447 -0.00001 0.00000 -0.00003 -0.00003 2.09443 A9 2.09432 0.00001 0.00000 0.00004 0.00004 2.09436 A10 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A11 2.09431 0.00001 0.00000 0.00005 0.00005 2.09436 A12 2.09448 -0.00001 0.00000 -0.00006 -0.00006 2.09443 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09445 0.00000 0.00000 -0.00002 -0.00002 2.09443 A15 2.09434 0.00000 0.00000 0.00002 0.00002 2.09436 A16 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A17 2.09445 0.00000 0.00000 -0.00003 -0.00003 2.09443 A18 2.09434 0.00001 0.00000 0.00004 0.00003 2.09437 D1 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D2 3.14157 0.00000 0.00000 0.00002 0.00003 -3.14159 D3 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14157 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D9 -0.00011 0.00000 0.00001 0.00013 0.00014 0.00003 D10 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D11 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D12 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D13 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D14 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14158 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D17 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 D18 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D19 -3.14155 0.00000 0.00000 -0.00005 -0.00006 3.14158 D20 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D21 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D22 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D23 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D24 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.326716D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3962 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3962 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3962 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0864 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9997 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9975 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0028 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9957 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.004 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0001 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0041 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9958 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9996 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9953 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0051 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0003 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.003 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9967 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0001 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0034 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9966 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0035 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0012 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0031 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0013 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0007 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0018 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0061 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -180.0023 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0013 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0025 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0037 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0022 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9999 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0015 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -180.0016 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0026 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0037 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -180.0016 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -180.0009 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361655 -0.309067 -0.000010 2 6 0 -0.413116 -1.333772 -0.000047 3 6 0 0.948483 -1.024692 0.000013 4 6 0 1.361643 0.309122 -0.000019 5 6 0 0.413170 1.333754 -0.000033 6 6 0 -0.948525 1.024653 0.000011 7 1 0 -2.421063 -0.549604 -0.000005 8 1 0 -0.734633 -2.371479 -0.000042 9 1 0 1.686518 -1.821882 0.000022 10 1 0 2.421083 0.549519 -0.000010 11 1 0 0.734555 2.371503 -0.000031 12 1 0 -1.686454 1.821939 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396333 0.000000 3 C 2.418441 1.396239 0.000000 4 C 2.792582 2.418444 1.396339 0.000000 5 C 2.418443 2.792569 2.418436 1.396236 0.000000 6 C 1.396240 2.418435 2.792572 2.418442 1.396337 7 H 1.086372 2.155637 3.402874 3.878954 3.402928 8 H 2.155621 1.086375 2.155625 3.402940 3.878944 9 H 3.402935 2.155624 1.086373 2.155626 3.402860 10 H 3.878953 3.402862 2.155618 1.086372 2.155630 11 H 3.402875 3.878945 3.402927 2.155611 1.086375 12 H 2.155617 3.402926 3.878944 3.402869 2.155631 6 7 8 9 10 6 C 0.000000 7 H 2.155610 0.000000 8 H 3.402861 2.482594 0.000000 9 H 3.878945 4.300106 2.482747 0.000000 10 H 3.402941 4.965325 4.300090 2.482565 0.000000 11 H 2.155635 4.300093 4.965320 4.300083 2.482742 12 H 1.086373 2.482714 4.300084 4.965317 4.300107 11 12 11 H 0.000000 12 H 2.482600 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 -1.389048 0.142035 -0.000003 2 6 0 -0.571468 1.273984 0.000033 3 6 0 0.817526 1.131930 -0.000026 4 6 0 1.389042 -0.142092 0.000006 5 6 0 0.571519 -1.273961 0.000020 6 6 0 -0.817572 -1.131896 -0.000024 7 1 0 -2.469777 0.252616 -0.000008 8 1 0 -1.016185 2.265164 0.000029 9 1 0 1.453678 2.012564 -0.000035 10 1 0 2.469786 -0.252530 -0.000003 11 1 0 1.016110 -2.265198 0.000018 12 1 0 -1.453608 -2.012615 -0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6898353 5.6897895 2.8449062 ********************************************************************** 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 -- -10.18799 -10.18773 -10.18773 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18691 -0.84674 -0.74001 -0.74001 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45815 -0.43853 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35996 -0.33960 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00265 0.00265 0.09107 0.14508 0.14508 Alpha virt. eigenvalues -- 0.16185 0.18180 0.18180 0.19063 0.30066 Alpha virt. eigenvalues -- 0.30067 0.31816 0.31817 0.46727 0.52700 Alpha virt. eigenvalues -- 0.54820 0.55038 0.56106 0.59186 0.60118 Alpha virt. eigenvalues -- 0.60118 0.60153 0.60153 0.62463 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74248 0.81971 0.81972 Alpha virt. eigenvalues -- 0.82615 0.84414 0.84414 0.92448 0.93696 Alpha virt. eigenvalues -- 0.93696 0.95835 1.07892 1.07892 1.12955 Alpha virt. eigenvalues -- 1.12956 1.20168 1.26173 1.30042 1.40667 Alpha virt. eigenvalues -- 1.40667 1.42835 1.42836 1.43145 1.43145 Alpha virt. eigenvalues -- 1.74988 1.75780 1.81458 1.88187 1.92333 Alpha virt. eigenvalues -- 1.92333 1.96904 1.96905 1.97799 1.97799 Alpha virt. eigenvalues -- 2.02383 2.07406 2.07407 2.29640 2.29641 Alpha virt. eigenvalues -- 2.35630 2.35631 2.36672 2.41072 2.41469 Alpha virt. eigenvalues -- 2.41470 2.44334 2.44334 2.49442 2.49443 Alpha virt. eigenvalues -- 2.52553 2.59355 2.59999 2.59999 2.65770 Alpha virt. eigenvalues -- 2.77146 2.81106 2.81107 3.04874 3.04874 Alpha virt. eigenvalues -- 3.19229 3.23456 3.24745 3.24746 3.39407 Alpha virt. eigenvalues -- 3.50852 3.50853 3.95216 4.13039 4.16188 Alpha virt. eigenvalues -- 4.16188 4.43897 4.43897 4.83058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803273 0.549448 -0.035814 -0.040493 -0.035814 0.549527 2 C 0.549448 4.803276 0.549527 -0.035814 -0.040495 -0.035814 3 C -0.035814 0.549527 4.803284 0.549448 -0.035814 -0.040494 4 C -0.040493 -0.035814 0.549448 4.803273 0.549527 -0.035814 5 C -0.035814 -0.040495 -0.035814 0.549527 4.803276 0.549448 6 C 0.549527 -0.035814 -0.040494 -0.035814 0.549448 4.803283 7 H 0.368523 -0.042224 0.004823 0.000599 0.004823 -0.042224 8 H -0.042225 0.368522 -0.042224 0.004823 0.000600 0.004824 9 H 0.004823 -0.042223 0.368523 -0.042224 0.004824 0.000600 10 H 0.000599 0.004824 -0.042225 0.368523 -0.042223 0.004823 11 H 0.004824 0.000600 0.004823 -0.042224 0.368522 -0.042224 12 H -0.042223 0.004823 0.000600 0.004823 -0.042224 0.368524 7 8 9 10 11 12 1 C 0.368523 -0.042225 0.004823 0.000599 0.004824 -0.042223 2 C -0.042224 0.368522 -0.042223 0.004824 0.000600 0.004823 3 C 0.004823 -0.042224 0.368523 -0.042225 0.004823 0.000600 4 C 0.000599 0.004823 -0.042224 0.368523 -0.042224 0.004823 5 C 0.004823 0.000600 0.004824 -0.042223 0.368522 -0.042224 6 C -0.042224 0.004824 0.000600 0.004823 -0.042224 0.368524 7 H 0.634484 -0.006447 -0.000189 0.000015 -0.000189 -0.006447 8 H -0.006447 0.634486 -0.006447 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006447 0.634482 -0.006448 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006448 0.634484 -0.006447 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006447 0.634486 -0.006447 12 H -0.006447 -0.000189 0.000015 -0.000189 -0.006447 0.634482 Mulliken charges: 1 1 C -0.084448 2 C -0.084450 3 C -0.084457 4 C -0.084447 5 C -0.084450 6 C -0.084457 7 H 0.084452 8 H 0.084451 9 H 0.084452 10 H 0.084452 11 H 0.084451 12 H 0.084452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000004 2 C 0.000001 3 C -0.000006 4 C 0.000004 5 C 0.000001 6 C -0.000005 Electronic spatial extent (au): = 458.1519 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= -31.4731 YY= -31.4733 ZZ= -38.5345 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3539 YY= 2.3536 ZZ= -4.7075 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0014 ZZZ= 0.0000 XYY= -0.0005 XXY= 0.0014 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7316 YYYY= -270.7314 ZZZZ= -39.9037 XXXY= 0.0006 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= -0.0002 ZZZX= -0.0001 ZZZY= -0.0003 XXYY= -90.2437 XXZZ= -60.4264 YYZZ= -60.4261 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032453719847D+02 E-N=-9.438590917916D+02 KE= 2.299426909000D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d,p)|C6H6|SJP211|14-N ov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine||Ben zene opt high||0,1|C,-1.3616550881,-0.3090672765,-0.0000103312|C,-0.41 31159705,-1.3337718511,-0.0000465217|C,0.948483417,-1.0246924006,0.000 0128108|C,1.3616433508,0.3091218125,-0.0000193517|C,0.4131698561,1.333 7543107,-0.000032722|C,-0.9485246926,1.0246528552,0.0000105186|H,-2.42 10632862,-0.5496044689,-0.000005492|H,-0.7346333127,-2.3714794466,-0.0 000423716|H,1.6865179293,-1.8218821599,0.00002208|H,2.4210831419,0.549 5187767,-0.0000097987|H,0.7345547752,2.3715034793,-0.000031441|H,-1.68 64541201,1.8219393692,0.0000266204||Version=EM64W-G09RevD.01|State=1-A |HF=-232.258204|RMSD=7.998e-009|RMSF=3.423e-005|Dipole=0.0000011,0.000 0004,0.0000092|Quadrupole=1.7500526,1.7498681,-3.4999207,-0.0000295,-0 .000002,0.0000067|PG=C01 [X(C6H6)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 16:13:23 2013.