Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87117/Gau-29276.inp" -scrdir="/home/scan-user-1/run/87117/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29277. 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 30-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6410010.cx1b/rwf ------------------------------------------------------------ # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------------ 1/7=10,14=-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; 1/7=10,14=-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; 1/7=10,14=-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 ptf --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62785 1.38699 0. C 0.76731 1.38699 0. C 1.46484 2.59474 0. C 0.76719 3.80325 -0.0012 C -0.62763 3.80317 -0.00168 C -1.32524 2.59496 -0.00068 H -1.17761 0.43467 0.00045 H 1.31681 0.43447 0.00132 H 2.56452 2.59482 0.00063 H 1.31739 4.75539 -0.00126 H -1.17776 4.75545 -0.00263 H -2.42484 2.59515 -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 -0.627854 1.386986 0.000000 2 6 0 0.767306 1.386986 0.000000 3 6 0 1.464844 2.594737 0.000000 4 6 0 0.767190 3.803246 -0.001199 5 6 0 -0.627635 3.803168 -0.001678 6 6 0 -1.325236 2.594962 -0.000682 7 1 0 -1.177613 0.434669 0.000450 8 1 0 1.316814 0.434473 0.001315 9 1 0 2.564524 2.594817 0.000634 10 1 0 1.317390 4.755389 -0.001258 11 1 0 -1.177757 4.755449 -0.002631 12 1 0 -2.424840 2.595145 -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=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=27367412. 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) = -232.257529420 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 -- -10.18847 -0.84760 -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 0.08634 0.14124 0.14126 Alpha virt. eigenvalues -- 0.16237 0.17955 0.17957 0.18678 0.29985 Alpha virt. eigenvalues -- 0.29990 0.31903 0.31911 0.46638 0.52632 Alpha virt. eigenvalues -- 0.54779 0.55100 0.56220 0.59294 0.60075 Alpha virt. eigenvalues -- 0.60077 0.60078 0.60087 0.62381 0.62384 Alpha virt. eigenvalues -- 0.66652 0.66653 0.74180 0.81174 0.81175 Alpha virt. eigenvalues -- 0.82131 0.83689 0.83693 0.91674 0.93739 Alpha virt. eigenvalues -- 0.93747 0.95809 1.08052 1.08056 1.12986 Alpha virt. eigenvalues -- 1.12991 1.20096 1.26111 1.30052 1.40786 Alpha virt. eigenvalues -- 1.40786 1.42579 1.42584 1.42911 1.42917 Alpha virt. eigenvalues -- 1.74099 1.76077 1.80538 1.87578 1.90670 Alpha virt. eigenvalues -- 1.90674 1.97189 1.97195 1.97920 1.97926 Alpha virt. eigenvalues -- 2.02762 2.07656 2.07664 2.29598 2.29613 Alpha virt. eigenvalues -- 2.34416 2.34426 2.35487 2.39938 2.40316 Alpha virt. eigenvalues -- 2.40330 2.44633 2.44640 2.48721 2.48732 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 4.13212 4.16286 Alpha virt. eigenvalues -- 4.16291 4.43750 4.43752 4.82376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804135 0.549906 -0.036556 -0.040333 -0.036557 0.550222 2 C 0.549906 4.804062 0.550256 -0.036548 -0.040330 -0.036550 3 C -0.036556 0.550256 4.804236 0.549784 -0.036547 -0.040326 4 C -0.040333 -0.036548 0.549784 4.804309 0.550211 -0.036550 5 C -0.036557 -0.040330 -0.036547 0.550211 4.804142 0.549899 6 C 0.550222 -0.036550 -0.040326 -0.036550 0.549899 4.804117 7 H 0.366791 -0.041294 0.004699 0.000582 0.004699 -0.041299 8 H -0.041301 0.366785 -0.041303 0.004698 0.000583 0.004699 9 H 0.004697 -0.041286 0.366785 -0.041286 0.004694 0.000582 10 H 0.000583 0.004696 -0.041288 0.366780 -0.041278 0.004695 11 H 0.004698 0.000582 0.004694 -0.041292 0.366776 -0.041292 12 H -0.041296 0.004699 0.000582 0.004698 -0.041298 0.366792 7 8 9 10 11 12 1 C 0.366791 -0.041301 0.004697 0.000583 0.004698 -0.041296 2 C -0.041294 0.366785 -0.041286 0.004696 0.000582 0.004699 3 C 0.004699 -0.041303 0.366785 -0.041288 0.004694 0.000582 4 C 0.000582 0.004698 -0.041286 0.366780 -0.041292 0.004698 5 C 0.004699 0.000583 0.004694 -0.041278 0.366776 -0.041298 6 C -0.041299 0.004699 0.000582 0.004695 -0.041292 0.366792 7 H 0.633831 -0.006332 -0.000180 0.000015 -0.000180 -0.006332 8 H -0.006332 0.633863 -0.006334 -0.000180 0.000015 -0.000180 9 H -0.000180 -0.006334 0.633800 -0.006321 -0.000180 0.000015 10 H 0.000015 -0.000180 -0.006321 0.633792 -0.006327 -0.000180 11 H -0.000180 0.000015 -0.000180 -0.006327 0.633842 -0.006332 12 H -0.006332 -0.000180 0.000015 -0.000180 -0.006332 0.633831 Mulliken charges: 1 1 C -0.084989 2 C -0.084977 3 C -0.085014 4 C -0.085052 5 C -0.084993 6 C -0.084989 7 H 0.085001 8 H 0.084988 9 H 0.085013 10 H 0.085014 11 H 0.084997 12 H 0.085001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000012 2 C 0.000011 3 C -0.000001 4 C -0.000038 5 C 0.000004 6 C 0.000013 Electronic spatial extent (au): = 459.1156 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= -31.5323 YY= -31.5326 ZZ= -38.6019 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3566 YY= 2.3563 ZZ= -4.7130 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= -0.0011 YYZ= 0.0024 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.8262 YYYY= -271.8133 ZZZZ= -39.9819 XXXY= 0.0041 XXXZ= 0.0078 YYYX= 0.0063 YYYZ= 0.0024 ZZZX= 0.0014 ZZZY= 0.0000 XXYY= -90.6083 XXZZ= -60.7751 YYZZ= -60.7730 XXYZ= -0.0027 YYXZ= 0.0040 ZZXY= 0.0002 N-N= 2.030307482098D+02 E-N=-9.433547626509D+02 KE= 2.298533249832D+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 -0.004766787 -0.008465426 -0.000014773 2 6 0.004733003 -0.008618757 0.000121131 3 6 0.009679873 0.000386317 -0.000048270 4 6 0.005121028 0.008193019 0.000032795 5 6 -0.005014533 0.008471161 0.000011915 6 6 -0.009723514 0.000106751 -0.000055607 7 1 0.004336037 0.007506518 0.000001333 8 1 -0.004325352 0.007536992 -0.000045550 9 1 -0.008715021 -0.000004668 -0.000007809 10 1 -0.004388129 -0.007530346 -0.000016832 11 1 0.004399578 -0.007573341 0.000015660 12 1 0.008663817 -0.000008219 0.000006007 ------------------------------------------------------------------- Cartesian Forces: Max 0.009723514 RMS 0.005333617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008758511 RMS 0.002921684 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=-1.35643363D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00786528 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000201 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 0.00099 0.00000 0.00214 0.00214 2.63861 R2 2.63584 0.00112 0.00000 0.00242 0.00242 2.63827 R3 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R4 2.63562 0.00121 0.00000 0.00260 0.00260 2.63822 R5 2.07805 -0.00869 0.00000 -0.02567 -0.02567 2.05238 R6 2.63697 0.00078 0.00000 0.00167 0.00167 2.63865 R7 2.07809 -0.00872 0.00000 -0.02574 -0.02574 2.05235 R8 2.63584 0.00112 0.00000 0.00238 0.00238 2.63822 R9 2.07809 -0.00872 0.00000 -0.02575 -0.02575 2.05235 R10 2.63643 0.00101 0.00000 0.00217 0.00217 2.63860 R11 2.07825 -0.00876 0.00000 -0.02588 -0.02588 2.05237 R12 2.07795 -0.00866 0.00000 -0.02559 -0.02559 2.05236 A1 2.09437 -0.00001 0.00000 0.00000 0.00000 2.09436 A2 2.09435 0.00000 0.00000 -0.00001 -0.00001 2.09434 A3 2.09447 0.00001 0.00000 0.00001 0.00001 2.09448 A4 2.09455 -0.00003 0.00000 -0.00011 -0.00011 2.09443 A5 2.09406 0.00003 0.00000 0.00018 0.00018 2.09424 A6 2.09458 0.00000 0.00000 -0.00006 -0.00006 2.09451 A7 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439 A8 2.09462 -0.00002 0.00000 -0.00008 -0.00008 2.09454 A9 2.09427 -0.00001 0.00000 -0.00002 -0.00002 2.09426 A10 2.09429 0.00003 0.00000 0.00007 0.00007 2.09436 A11 2.09407 0.00002 0.00000 0.00016 0.00016 2.09423 A12 2.09483 -0.00005 0.00000 -0.00024 -0.00024 2.09459 A13 2.09448 0.00000 0.00000 -0.00004 -0.00004 2.09444 A14 2.09459 -0.00002 0.00000 -0.00012 -0.00012 2.09447 A15 2.09411 0.00003 0.00000 0.00016 0.00016 2.09428 A16 2.09440 -0.00001 0.00000 -0.00001 -0.00001 2.09439 A17 2.09453 0.00000 0.00000 -0.00003 -0.00003 2.09450 A18 2.09426 0.00001 0.00000 0.00004 0.00004 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 -0.00038 -0.00038 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 0.00021 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 0.008759 0.000015 NO RMS Force 0.002922 0.000010 NO Maximum Displacement 0.023640 0.000060 NO RMS Displacement 0.007865 0.000040 NO Predicted change in Energy=-6.809316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628446 1.385905 0.000075 2 6 0 0.767844 1.385875 0.000585 3 6 0 1.465957 2.594883 -0.000089 4 6 0 0.767865 3.804160 -0.001025 5 6 0 -0.628220 3.804187 -0.001418 6 6 0 -1.326438 2.595010 -0.000984 7 1 0 -1.171444 0.445328 0.000435 8 1 0 1.310714 0.445213 0.001373 9 1 0 2.552014 2.594977 0.000166 10 1 0 1.311098 4.744594 -0.001452 11 1 0 -1.171307 4.744717 -0.002241 12 1 0 -2.412502 2.595181 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.418295 1.396087 0.000000 4 C 2.792426 2.418285 1.396311 0.000000 5 C 2.418283 2.792352 2.418263 1.396086 0.000000 6 C 1.396112 2.418269 2.792395 2.418294 1.396287 7 H 1.086063 2.155335 3.402421 3.878489 3.402503 8 H 2.155283 1.086073 2.155268 3.402530 3.878425 9 H 3.402526 2.155270 1.086057 2.155298 3.402364 10 H 3.878482 3.402369 2.155282 1.086056 2.155301 11 H 3.402399 3.878419 3.402492 2.155235 1.086066 12 H 2.155275 3.402503 3.878460 3.402406 2.155309 6 7 8 9 10 6 C 0.000000 7 H 2.155263 0.000000 8 H 3.402382 2.482159 0.000000 9 H 3.878452 4.299435 2.482400 0.000000 10 H 3.402544 4.964545 4.299381 2.482081 0.000000 11 H 2.155297 4.299389 4.964491 4.299361 2.482405 12 H 1.086065 2.482357 4.299385 4.964517 4.299439 11 12 11 H 0.000000 12 H 2.482150 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 -1.335761 -0.406391 0.000004 2 6 0 -0.315820 -1.359989 0.000067 3 6 0 1.019810 -0.953600 -0.000055 4 6 0 1.335726 0.406504 0.000008 5 6 0 0.315934 1.359960 0.000061 6 6 0 -1.019889 0.953518 -0.000057 7 1 0 -2.374763 -0.722630 -0.000065 8 1 0 -0.561676 -2.417868 0.000078 9 1 0 1.813217 -1.695237 -0.000148 10 1 0 2.374802 0.722479 0.000009 11 1 0 0.561541 2.417890 0.000015 12 1 0 -1.813119 1.695355 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908695 5.6907068 2.8453941 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 203.2654358703 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= 0.839611 0.000000 0.000000 0.543189 Ang= 65.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=27367412. 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) = -232.258204122 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.000095713 0.000021611 -0.000002515 2 6 -0.000100313 -0.000021360 -0.000014047 3 6 -0.000058817 0.000103510 0.000010697 4 6 0.000064804 -0.000117791 -0.000000281 5 6 -0.000059543 -0.000070778 -0.000014946 6 6 0.000055199 0.000077269 0.000014711 7 1 -0.000099728 -0.000166339 0.000003632 8 1 0.000104352 -0.000157929 0.000000380 9 1 0.000197814 -0.000012399 0.000002713 10 1 0.000084721 0.000179909 -0.000001338 11 1 -0.000091439 0.000170462 0.000004228 12 1 -0.000192764 -0.000006164 -0.000003233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197814 RMS 0.000090931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198163 RMS 0.000081972 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= -6.75D-04 DEPred=-6.81D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.0454D-01 1.8981D-01 Trust test= 9.91D-01 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 --- 0.22000 0.22000 0.22000 0.33710 0.33718 Eigenvalues --- 0.33719 0.33723 0.33726 0.34631 0.42113 Eigenvalues --- 0.42129 0.46348 0.46443 0.46463 0.46468 RFO step: Lambda=-3.82630566D-07 EMin= 2.15190311D-02 Quartic linear search produced a step of -0.01935. Iteration 1 RMS(Cart)= 0.00030472 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63861 0.00010 -0.00004 0.00025 0.00021 2.63881 R2 2.63827 0.00018 -0.00005 0.00043 0.00039 2.63866 R3 2.05236 0.00019 0.00050 0.00004 0.00053 2.05289 R4 2.63822 0.00019 -0.00005 0.00046 0.00041 2.63863 R5 2.05238 0.00019 0.00050 0.00002 0.00052 2.05290 R6 2.63865 0.00009 -0.00003 0.00022 0.00019 2.63884 R7 2.05235 0.00020 0.00050 0.00004 0.00054 2.05289 R8 2.63822 0.00020 -0.00005 0.00046 0.00042 2.63863 R9 2.05235 0.00020 0.00050 0.00005 0.00054 2.05289 R10 2.63860 0.00010 -0.00004 0.00025 0.00021 2.63881 R11 2.05237 0.00019 0.00050 0.00003 0.00053 2.05290 R12 2.05236 0.00019 0.00050 0.00003 0.00053 2.05289 A1 2.09436 0.00001 0.00000 0.00003 0.00003 2.09440 A2 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A3 2.09448 -0.00001 0.00000 -0.00003 -0.00003 2.09445 A4 2.09443 -0.00001 0.00000 -0.00003 -0.00003 2.09440 A5 2.09424 0.00002 0.00000 0.00009 0.00009 2.09433 A6 2.09451 -0.00001 0.00000 -0.00006 -0.00006 2.09446 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A8 2.09454 -0.00001 0.00000 -0.00008 -0.00008 2.09446 A9 2.09426 0.00001 0.00000 0.00008 0.00008 2.09433 A10 2.09436 0.00001 0.00000 0.00004 0.00003 2.09440 A11 2.09423 0.00001 0.00000 0.00009 0.00009 2.09432 A12 2.09459 -0.00002 0.00000 -0.00013 -0.00012 2.09447 A13 2.09444 -0.00001 0.00000 -0.00004 -0.00004 2.09440 A14 2.09447 0.00000 0.00000 -0.00002 -0.00002 2.09445 A15 2.09428 0.00001 0.00000 0.00006 0.00005 2.09433 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A17 2.09450 -0.00001 0.00000 -0.00004 -0.00004 2.09446 A18 2.09430 0.00001 0.00000 0.00004 0.00004 2.09434 D1 -0.00010 0.00000 0.00001 0.00012 0.00013 0.00003 D2 -3.14155 0.00000 -0.00002 -0.00003 -0.00005 3.14158 D3 3.14142 0.00000 0.00001 0.00019 0.00020 -3.14157 D4 -0.00003 0.00000 -0.00002 0.00004 0.00002 -0.00001 D5 -0.00010 0.00000 0.00001 0.00010 0.00011 0.00001 D6 -3.14154 0.00000 0.00000 -0.00004 -0.00005 -3.14159 D7 3.14157 0.00000 0.00001 0.00003 0.00004 -3.14158 D8 0.00012 0.00000 0.00000 -0.00011 -0.00012 0.00000 D9 0.00021 -0.00001 -0.00002 -0.00023 -0.00025 -0.00005 D10 -3.14144 0.00000 -0.00002 -0.00014 -0.00016 3.14158 D11 -3.14153 0.00000 0.00001 -0.00008 -0.00007 3.14158 D12 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D13 -0.00011 0.00000 0.00001 0.00012 0.00014 0.00003 D14 3.14149 0.00000 0.00000 0.00012 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 0.00010 0.00010 0.00001 D18 -3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14158 D19 3.14150 0.00000 0.00002 0.00010 0.00012 -3.14157 D20 0.00009 0.00000 0.00001 -0.00011 -0.00010 0.00000 D21 0.00019 -0.00001 -0.00002 -0.00021 -0.00023 -0.00003 D22 -3.14155 0.00000 0.00000 -0.00006 -0.00007 3.14157 D23 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D24 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00001 Item Value Threshold Converged? Maximum Force 0.000198 0.000015 NO RMS Force 0.000082 0.000010 NO Maximum Displacement 0.000849 0.000060 NO RMS Displacement 0.000305 0.000040 NO Predicted change in Energy=-4.741875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628496 1.385772 0.000058 2 6 0 0.767904 1.385705 0.000490 3 6 0 1.466119 2.594901 -0.000034 4 6 0 0.767970 3.804261 -0.001048 5 6 0 -0.628335 3.804327 -0.001503 6 6 0 -1.326597 2.595050 -0.000930 7 1 0 -1.171661 0.444967 0.000488 8 1 0 1.310970 0.444840 0.001269 9 1 0 2.552464 2.594918 0.000311 10 1 0 1.311257 4.744996 -0.001471 11 1 0 -1.171519 4.745125 -0.002276 12 1 0 -2.412941 2.595169 -0.001265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396400 0.000000 3 C 2.418554 1.396302 0.000000 4 C 2.792706 2.418556 1.396411 0.000000 5 C 2.418556 2.792709 2.418564 1.396305 0.000000 6 C 1.396317 2.418564 2.792716 2.418554 1.396396 7 H 1.086344 2.155667 3.402955 3.879050 3.403015 8 H 2.155663 1.086346 2.155652 3.403023 3.879055 9 H 3.403019 2.155655 1.086345 2.155673 3.402963 10 H 3.879050 3.402951 2.155666 1.086344 2.155661 11 H 3.402960 3.879056 3.403029 2.155654 1.086347 12 H 2.155664 3.403026 3.879061 3.402955 2.155663 6 7 8 9 10 6 C 0.000000 7 H 2.155659 0.000000 8 H 3.402965 2.482632 0.000000 9 H 3.879061 4.300163 2.482769 0.000000 10 H 3.403020 4.965394 4.300157 2.482626 0.000000 11 H 2.155661 4.300159 4.965402 4.300168 2.482776 12 H 1.086344 2.482770 4.300167 4.965405 4.300164 11 12 11 H 0.000000 12 H 2.482628 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 0.048094 -1.395525 0.000000 2 6 0 1.232633 -0.656066 -0.000013 3 6 0 1.184522 0.739407 0.000014 4 6 0 -0.048149 1.395523 -0.000002 5 6 0 -1.232607 0.656113 -0.000012 6 6 0 -1.184494 -0.739453 0.000010 7 1 0 0.085589 -2.481221 0.000001 8 1 0 2.191562 -1.166558 -0.000010 9 1 0 2.106011 1.314737 0.000012 10 1 0 -0.085505 2.481224 0.000004 11 1 0 -2.191601 1.166487 -0.000009 12 1 0 -2.106054 -1.314667 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6893609 5.6893098 2.8446677 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 203.2377481176 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.793083 0.000000 0.000000 -0.609113 Ang= -75.05 deg. Keep R1 ints in memory in canonical form, NReq=27367412. 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) = -232.258203596 A.U. after 7 cycles NFock= 7 Conv=0.22D-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 0.000037745 -0.000000791 -0.000000634 2 6 -0.000040960 -0.000012527 0.000003620 3 6 -0.000020432 0.000058324 -0.000004092 4 6 0.000037806 -0.000042798 0.000001060 5 6 -0.000033884 -0.000029981 0.000002465 6 6 0.000020375 0.000028087 -0.000001684 7 1 -0.000003429 0.000002219 0.000000057 8 1 0.000003224 0.000003329 -0.000000534 9 1 -0.000000549 -0.000005196 0.000000629 10 1 -0.000005597 0.000002812 -0.000000304 11 1 0.000005482 0.000001299 -0.000000452 12 1 0.000000221 -0.000004777 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058324 RMS 0.000019573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047916 RMS 0.000009813 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 5.26D-07 DEPred=-4.74D-07 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.65D-03 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.02163 0.15834 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.21993 0.22000 0.22004 0.33708 0.33717 Eigenvalues --- 0.33718 0.33722 0.33726 0.34807 0.42113 Eigenvalues --- 0.42130 0.44522 0.46452 0.46467 0.50637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98256 0.01744 Iteration 1 RMS(Cart)= 0.00002442 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 2.63881 -0.00004 0.00000 -0.00007 -0.00007 2.63874 R2 2.63866 0.00000 -0.00001 0.00000 0.00000 2.63865 R3 2.05289 0.00000 -0.00001 0.00002 0.00001 2.05290 R4 2.63863 0.00001 -0.00001 0.00004 0.00003 2.63866 R5 2.05290 0.00000 -0.00001 0.00001 0.00000 2.05290 R6 2.63884 -0.00005 0.00000 -0.00010 -0.00010 2.63874 R7 2.05289 0.00000 -0.00001 0.00002 0.00001 2.05290 R8 2.63863 0.00001 -0.00001 0.00003 0.00002 2.63866 R9 2.05289 0.00000 -0.00001 0.00002 0.00001 2.05290 R10 2.63881 -0.00003 0.00000 -0.00006 -0.00007 2.63874 R11 2.05290 0.00000 -0.00001 0.00001 0.00000 2.05290 R12 2.05289 0.00000 -0.00001 0.00002 0.00001 2.05290 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09434 0.00001 0.00000 0.00003 0.00003 2.09437 A3 2.09445 0.00000 0.00000 -0.00003 -0.00003 2.09442 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09433 0.00000 0.00000 0.00003 0.00002 2.09435 A6 2.09446 0.00000 0.00000 -0.00002 -0.00002 2.09443 A7 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 A8 2.09446 -0.00001 0.00000 -0.00004 -0.00004 2.09442 A9 2.09433 0.00001 0.00000 0.00004 0.00004 2.09437 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A11 2.09432 0.00001 0.00000 0.00004 0.00004 2.09436 A12 2.09447 -0.00001 0.00000 -0.00004 -0.00003 2.09444 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09445 -0.00001 0.00000 -0.00004 -0.00004 2.09442 A15 2.09433 0.00001 0.00000 0.00004 0.00004 2.09437 A16 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 A17 2.09446 0.00000 0.00000 -0.00003 -0.00003 2.09443 A18 2.09434 0.00000 0.00000 0.00002 0.00002 2.09436 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00005 0.00000 0.00000 0.00005 0.00006 0.00001 D10 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D13 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D14 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D15 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D19 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D21 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D22 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.000058 0.000060 YES RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-6.235845D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628478 1.385777 0.000059 2 6 0 0.767883 1.385713 0.000507 3 6 0 1.466100 2.594925 -0.000051 4 6 0 0.767979 3.804240 -0.001044 5 6 0 -0.628339 3.804305 -0.001486 6 6 0 -1.326578 2.595055 -0.000939 7 1 0 -1.171676 0.444986 0.000488 8 1 0 1.310975 0.444860 0.001283 9 1 0 2.552448 2.594901 0.000294 10 1 0 1.311234 4.744998 -0.001473 11 1 0 -1.171488 4.745124 -0.002262 12 1 0 -2.412926 2.595145 -0.001286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396362 0.000000 3 C 2.418532 1.396317 0.000000 4 C 2.792679 2.418528 1.396359 0.000000 5 C 2.418528 2.792674 2.418528 1.396318 0.000000 6 C 1.396316 2.418528 2.792678 2.418532 1.396360 7 H 1.086348 2.155656 3.402954 3.879027 3.402975 8 H 2.155645 1.086348 2.155654 3.402982 3.879023 9 H 3.402980 2.155646 1.086348 2.155651 3.402950 10 H 3.879027 3.402944 2.155644 1.086348 2.155655 11 H 3.402951 3.879023 3.402975 2.155643 1.086348 12 H 2.155649 3.402980 3.879026 3.402949 2.155647 6 7 8 9 10 6 C 0.000000 7 H 2.155642 0.000000 8 H 3.402944 2.482651 0.000000 9 H 3.879026 4.300143 2.482727 0.000000 10 H 3.402985 4.965374 4.300138 2.482646 0.000000 11 H 2.155656 4.300139 4.965371 4.300136 2.482723 12 H 1.086348 2.482718 4.300136 4.965374 4.300143 11 12 11 H 0.000000 12 H 2.482655 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 -1.241728 -0.638652 0.000000 2 6 0 -0.067748 -1.394693 0.000003 3 6 0 1.173953 -0.756040 -0.000003 4 6 0 1.241716 0.638674 0.000000 5 6 0 0.067773 1.394692 0.000002 6 6 0 -1.173967 0.756019 -0.000002 7 1 0 -2.207772 -1.135552 -0.000001 8 1 0 -0.120510 -2.479759 0.000004 9 1 0 2.087306 -1.344205 -0.000004 10 1 0 2.207791 1.135515 0.000000 11 1 0 0.120469 2.479761 0.000002 12 1 0 -2.087283 1.344240 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894666 5.6894447 2.8447278 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 203.2397223836 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.844532 0.000000 0.000000 0.535505 Ang= 64.76 deg. Keep R1 ints in memory in canonical form, NReq=27367412. 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) = -232.258204072 A.U. after 5 cycles NFock= 5 Conv=0.69D-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 0.000013282 -0.000009543 0.000000070 2 6 -0.000017217 -0.000012657 -0.000000652 3 6 0.000000934 0.000013495 0.000000720 4 6 0.000021289 -0.000010378 -0.000000106 5 6 -0.000017285 -0.000007166 -0.000000537 6 6 -0.000000912 0.000026292 0.000000443 7 1 0.000000169 0.000002340 0.000000047 8 1 0.000001662 0.000004111 0.000000012 9 1 -0.000002115 -0.000001729 -0.000000040 10 1 -0.000004542 0.000000151 -0.000000022 11 1 0.000002655 -0.000001685 0.000000120 12 1 0.000002079 -0.000003232 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026292 RMS 0.000008481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012993 RMS 0.000003815 Search for a local minimum. Step number 4 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 3 4 DE= -4.76D-07 DEPred=-6.24D-09 R= 7.63D+01 Trust test= 7.63D+01 RLast= 2.19D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.02207 0.12205 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16777 Eigenvalues --- 0.21957 0.22000 0.22051 0.32740 0.33715 Eigenvalues --- 0.33718 0.33722 0.33726 0.33853 0.36517 Eigenvalues --- 0.42113 0.42130 0.46199 0.46463 0.54896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.43107 -0.42483 -0.00624 Iteration 1 RMS(Cart)= 0.00001667 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 2.63874 -0.00001 -0.00003 -0.00001 -0.00004 2.63870 R2 2.63865 0.00001 0.00000 0.00004 0.00004 2.63869 R3 2.05290 0.00000 0.00001 -0.00001 0.00000 2.05290 R4 2.63866 0.00001 0.00001 0.00002 0.00003 2.63869 R5 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R6 2.63874 -0.00001 -0.00004 0.00000 -0.00005 2.63869 R7 2.05290 0.00000 0.00001 -0.00001 0.00000 2.05290 R8 2.63866 0.00001 0.00001 0.00003 0.00004 2.63870 R9 2.05290 0.00000 0.00001 -0.00001 0.00000 2.05290 R10 2.63874 -0.00001 -0.00003 -0.00002 -0.00005 2.63869 R11 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R12 2.05290 0.00000 0.00001 -0.00001 0.00000 2.05290 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09437 0.00000 0.00001 -0.00001 0.00001 2.09438 A3 2.09442 0.00000 -0.00001 0.00000 -0.00001 2.09441 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A5 2.09435 0.00000 0.00001 0.00004 0.00005 2.09440 A6 2.09443 0.00000 -0.00001 -0.00003 -0.00004 2.09439 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09442 0.00000 -0.00002 0.00000 -0.00002 2.09440 A9 2.09437 0.00000 0.00002 0.00000 0.00002 2.09439 A10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09436 0.00000 0.00002 0.00003 0.00005 2.09441 A12 2.09444 -0.00001 -0.00002 -0.00004 -0.00005 2.09438 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A14 2.09442 0.00000 -0.00002 0.00001 -0.00001 2.09440 A15 2.09437 0.00000 0.00002 0.00000 0.00002 2.09439 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09443 0.00000 -0.00001 -0.00003 -0.00004 2.09439 A18 2.09436 0.00000 0.00001 0.00003 0.00004 2.09440 D1 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D4 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D5 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 D10 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D11 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D12 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D13 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D14 3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D17 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D18 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D19 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D21 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 D22 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000054 0.000060 YES RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-1.965794D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3963 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3963 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9999 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9988 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0013 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0001 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9977 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0015 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9985 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9999 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9978 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0023 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0001 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0012 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9987 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.002 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.998 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0003 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9998 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0006 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0002 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0002 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0003 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0003 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9998 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9998 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -179.9998 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628478 1.385777 0.000059 2 6 0 0.767883 1.385713 0.000507 3 6 0 1.466100 2.594925 -0.000051 4 6 0 0.767979 3.804240 -0.001044 5 6 0 -0.628339 3.804305 -0.001486 6 6 0 -1.326578 2.595055 -0.000939 7 1 0 -1.171676 0.444986 0.000488 8 1 0 1.310975 0.444860 0.001283 9 1 0 2.552448 2.594901 0.000294 10 1 0 1.311234 4.744998 -0.001473 11 1 0 -1.171488 4.745124 -0.002262 12 1 0 -2.412926 2.595145 -0.001286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396362 0.000000 3 C 2.418532 1.396317 0.000000 4 C 2.792679 2.418528 1.396359 0.000000 5 C 2.418528 2.792674 2.418528 1.396318 0.000000 6 C 1.396316 2.418528 2.792678 2.418532 1.396360 7 H 1.086348 2.155656 3.402954 3.879027 3.402975 8 H 2.155645 1.086348 2.155654 3.402982 3.879023 9 H 3.402980 2.155646 1.086348 2.155651 3.402950 10 H 3.879027 3.402944 2.155644 1.086348 2.155655 11 H 3.402951 3.879023 3.402975 2.155643 1.086348 12 H 2.155649 3.402980 3.879026 3.402949 2.155647 6 7 8 9 10 6 C 0.000000 7 H 2.155642 0.000000 8 H 3.402944 2.482651 0.000000 9 H 3.879026 4.300143 2.482727 0.000000 10 H 3.402985 4.965374 4.300138 2.482646 0.000000 11 H 2.155656 4.300139 4.965371 4.300136 2.482723 12 H 1.086348 2.482718 4.300136 4.965374 4.300143 11 12 11 H 0.000000 12 H 2.482655 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 -1.241728 -0.638652 0.000000 2 6 0 -0.067748 -1.394693 0.000003 3 6 0 1.173953 -0.756040 -0.000003 4 6 0 1.241716 0.638674 0.000000 5 6 0 0.067773 1.394692 0.000002 6 6 0 -1.173967 0.756019 -0.000002 7 1 0 -2.207772 -1.135552 -0.000001 8 1 0 -0.120510 -2.479759 0.000004 9 1 0 2.087306 -1.344205 -0.000004 10 1 0 2.207791 1.135515 0.000000 11 1 0 0.120469 2.479761 0.000002 12 1 0 -2.087283 1.344240 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894666 5.6894447 2.8447278 ********************************************************************** 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 -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00264 0.09108 0.14509 0.14509 Alpha virt. eigenvalues -- 0.16182 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46729 0.52701 Alpha virt. eigenvalues -- 0.54814 0.55038 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62462 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93694 0.95831 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74990 1.75775 1.81458 1.88184 1.92334 Alpha virt. eigenvalues -- 1.92335 1.96897 1.96897 1.97796 1.97796 Alpha virt. eigenvalues -- 2.02378 2.07399 2.07399 2.29635 2.29635 Alpha virt. eigenvalues -- 2.35628 2.35628 2.36675 2.41072 2.41472 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60000 2.65760 Alpha virt. eigenvalues -- 2.77145 2.81101 2.81101 3.04871 3.04871 Alpha virt. eigenvalues -- 3.19223 3.23462 3.24751 3.24751 3.39403 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95208 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43895 4.43895 4.83051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803313 0.549447 -0.035811 -0.040486 -0.035812 0.549482 2 C 0.549447 4.803313 0.549482 -0.035812 -0.040486 -0.035812 3 C -0.035811 0.549482 4.803308 0.549447 -0.035812 -0.040486 4 C -0.040486 -0.035812 0.549447 4.803313 0.549482 -0.035811 5 C -0.035812 -0.040486 -0.035812 0.549482 4.803313 0.549447 6 C 0.549482 -0.035812 -0.040486 -0.035811 0.549447 4.803308 7 H 0.368528 -0.042223 0.004823 0.000599 0.004823 -0.042223 8 H -0.042224 0.368528 -0.042223 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368527 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 11 H 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042223 12 H -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368527 7 8 9 10 11 12 1 C 0.368528 -0.042224 0.004823 0.000599 0.004823 -0.042224 2 C -0.042223 0.368528 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042223 0.368527 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 5 C 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042224 6 C -0.042223 0.004823 0.000599 0.004823 -0.042223 0.368527 7 H 0.634471 -0.006446 -0.000189 0.000015 -0.000189 -0.006445 8 H -0.006446 0.634472 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634474 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634471 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634472 -0.006446 12 H -0.006445 -0.000189 0.000015 -0.000189 -0.006446 0.634474 Mulliken charges: 1 1 C -0.084457 2 C -0.084458 3 C -0.084453 4 C -0.084458 5 C -0.084458 6 C -0.084453 7 H 0.084456 8 H 0.084456 9 H 0.084456 10 H 0.084456 11 H 0.084456 12 H 0.084455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C -0.000002 3 C 0.000003 4 C -0.000001 5 C -0.000002 6 C 0.000003 Electronic spatial extent (au): = 458.1730 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= -31.4728 YY= -31.4728 ZZ= -38.5350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3540 ZZ= -4.7081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.0001 ZZZ= 0.0000 XYY= -0.0007 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7416 YYYY= -270.7411 ZZZZ= -39.9047 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2472 XXZZ= -60.4292 YYZZ= -60.4290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032397223836D+02 E-N=-9.438473455238D+02 KE= 2.299421355994D+02 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\30-Jan-20 14\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine\\be nzene opt ptf\\0,1\C,-0.6284782337,1.3857774457,0.0000592014\C,0.76788 31974,1.3857125691,0.0005066626\C,1.4661001886,2.5949247188,-0.0000507 872\C,0.7679788543,3.8042401964,-0.001043934\C,-0.6283392239,3.8043050 247,-0.0014864222\C,-1.3265778599,2.5950553537,-0.0009392896\H,-1.1716 756207,0.444986482,0.0004877011\H,1.3109750935,0.4448602136,0.00128293 67\H,2.5524479102,2.5949010986,0.0002942492\H,1.3112342378,4.744997740 5,-0.0014730705\H,-1.1714884822,4.7451243584,-0.0022621422\H,-2.412925 5015,2.5951452786,-0.0012861052\\Version=ES64L-G09RevD.01\State=1-A\HF =-232.2582041\RMSD=6.869e-09\RMSF=8.481e-06\Dipole=-0.0000004,-0.00000 02,-0.0000004\Quadrupole=1.7501773,1.7501885,-3.5003658,0.0000262,0.00 16732,-0.0033618\PG=C01 [X(C6H6)]\\@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 4 minutes 53.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 17:15:17 2014.