Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72817/Gau-2978.inp -scrdir=/home/scan-user-1/run/72817/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 2979. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3909116.cx1b/rwf --------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity --------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Benzene Optimisation -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.34426 0.34426 0. C 2.73942 0.34426 0. C 3.43696 1.55201 0. C 2.73931 2.76052 -0.0012 C 1.34448 2.76044 -0.00168 C 0.64688 1.55224 -0.00068 H 0.7945 -0.60805 0.00045 H 3.28893 -0.60825 0.00132 H 4.53664 1.55209 0.00063 H 3.28951 3.71267 -0.00126 H 0.79436 3.71273 -0.00263 H -0.45272 1.55242 -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 1.344262 0.344262 0.000000 2 6 0 2.739422 0.344262 0.000000 3 6 0 3.436960 1.552013 0.000000 4 6 0 2.739306 2.760522 -0.001199 5 6 0 1.344481 2.760444 -0.001678 6 6 0 0.646880 1.552238 -0.000682 7 1 0 0.794503 -0.608055 0.000450 8 1 0 3.288930 -0.608251 0.001315 9 1 0 4.536640 1.552093 0.000634 10 1 0 3.289506 3.712665 -0.001258 11 1 0 0.794359 3.712725 -0.002631 12 1 0 -0.452724 1.552421 -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 basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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 One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462922. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.257521848 A.U. after 11 cycles Convg = 0.5355D-08 -V/T = 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18956 -10.18929 -10.18929 -10.18874 -10.18873 Alpha occ. eigenvalues -- -10.18846 -0.84759 -0.73971 -0.73968 -0.59596 Alpha occ. eigenvalues -- -0.59592 -0.51587 -0.45422 -0.43943 -0.41518 Alpha occ. eigenvalues -- -0.41516 -0.36088 -0.33865 -0.33858 -0.24752 Alpha occ. eigenvalues -- -0.24749 Alpha virt. eigenvalues -- 0.00263 0.00268 0.08635 0.14124 0.14126 Alpha virt. eigenvalues -- 0.16237 0.17955 0.17957 0.18678 0.29985 Alpha virt. eigenvalues -- 0.29991 0.31903 0.31911 0.46638 0.52634 Alpha virt. eigenvalues -- 0.54779 0.55107 0.56220 0.59295 0.60075 Alpha virt. eigenvalues -- 0.60076 0.60078 0.60087 0.62381 0.62384 Alpha virt. eigenvalues -- 0.66651 0.66653 0.74179 0.81174 0.81176 Alpha virt. eigenvalues -- 0.82131 0.83689 0.83693 0.91678 0.93739 Alpha virt. eigenvalues -- 0.93747 0.95809 1.08052 1.08056 1.12983 Alpha virt. eigenvalues -- 1.12991 1.20096 1.26111 1.30052 1.40786 Alpha virt. eigenvalues -- 1.40786 1.42578 1.42586 1.42911 1.42917 Alpha virt. eigenvalues -- 1.74099 1.76077 1.80541 1.87578 1.90670 Alpha virt. eigenvalues -- 1.90674 1.97189 1.97195 1.97920 1.97926 Alpha virt. eigenvalues -- 2.02762 2.07654 2.07664 2.29598 2.29613 Alpha virt. eigenvalues -- 2.34416 2.34426 2.35487 2.39938 2.40317 Alpha virt. eigenvalues -- 2.40330 2.44634 2.44640 2.48721 2.48733 Alpha virt. eigenvalues -- 2.50794 2.58529 2.58532 2.60303 2.65982 Alpha virt. eigenvalues -- 2.75511 2.80092 2.80098 3.03107 3.03117 Alpha virt. eigenvalues -- 3.18483 3.20473 3.21851 3.21860 3.37152 Alpha virt. eigenvalues -- 3.48283 3.48286 3.93324 4.13214 4.16285 Alpha virt. eigenvalues -- 4.16291 4.43750 4.43753 4.82376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804172 0.549915 -0.036559 -0.040334 -0.036564 0.550230 2 C 0.549915 4.804010 0.550243 -0.036555 -0.040335 -0.036553 3 C -0.036559 0.550243 4.804276 0.549791 -0.036550 -0.040335 4 C -0.040334 -0.036555 0.549791 4.804345 0.550220 -0.036553 5 C -0.036564 -0.040335 -0.036550 0.550220 4.804091 0.549886 6 C 0.550230 -0.036553 -0.040335 -0.036553 0.549886 4.804158 7 H 0.366796 -0.041291 0.004699 0.000582 0.004700 -0.041300 8 H -0.041304 0.366778 -0.041309 0.004698 0.000583 0.004699 9 H 0.004696 -0.041283 0.366790 -0.041285 0.004694 0.000582 10 H 0.000583 0.004696 -0.041288 0.366785 -0.041275 0.004695 11 H 0.004698 0.000582 0.004694 -0.041296 0.366769 -0.041298 12 H -0.041295 0.004699 0.000582 0.004697 -0.041295 0.366797 7 8 9 10 11 12 1 C 0.366796 -0.041304 0.004696 0.000583 0.004698 -0.041295 2 C -0.041291 0.366778 -0.041283 0.004696 0.000582 0.004699 3 C 0.004699 -0.041309 0.366790 -0.041288 0.004694 0.000582 4 C 0.000582 0.004698 -0.041285 0.366785 -0.041296 0.004697 5 C 0.004700 0.000583 0.004694 -0.041275 0.366769 -0.041295 6 C -0.041300 0.004699 0.000582 0.004695 -0.041298 0.366797 7 H 0.633826 -0.006332 -0.000180 0.000015 -0.000180 -0.006333 8 H -0.006332 0.633879 -0.006332 -0.000180 0.000015 -0.000180 9 H -0.000180 -0.006332 0.633795 -0.006323 -0.000180 0.000015 10 H 0.000015 -0.000180 -0.006323 0.633788 -0.006326 -0.000180 11 H -0.000180 0.000015 -0.000180 -0.006326 0.633857 -0.006331 12 H -0.006333 -0.000180 0.000015 -0.000180 -0.006331 0.633825 Mulliken atomic charges: 1 1 C -0.085033 2 C -0.084907 3 C -0.085034 4 C -0.085097 5 C -0.084923 6 C -0.085008 7 H 0.084999 8 H 0.084987 9 H 0.085010 10 H 0.085012 11 H 0.084996 12 H 0.084998 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000034 2 C 0.000080 3 C -0.000024 4 C -0.000085 5 C 0.000073 6 C -0.000010 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 459.1158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5324 YY= -31.5329 ZZ= -38.6018 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3566 YY= 2.3562 ZZ= -4.7128 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= -0.0029 ZZZ= 0.0008 XYY= 0.0042 XXY= 0.0018 XXZ= 0.0032 XZZ= -0.0002 YZZ= -0.0010 YYZ= 0.0024 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.8263 YYYY= -271.8142 ZZZZ= -39.9817 XXXY= 0.0046 XXXZ= 0.0078 YYYX= 0.0064 YYYZ= 0.0024 ZZZX= 0.0014 ZZZY= 0.0000 XXYY= -90.6088 XXZZ= -60.7749 YYZZ= -60.7731 XXYZ= -0.0027 YYXZ= 0.0040 ZZXY= 0.0002 N-N= 2.030307482098D+02 E-N=-9.433548492289D+02 KE= 2.298533788426D+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 -0.004783756 -0.008464114 -0.000014735 2 6 0.004730231 -0.008579566 0.000121066 3 6 0.009697372 0.000381788 -0.000048243 4 6 0.005137997 0.008191706 0.000032801 5 6 -0.005011651 0.008431966 0.000011897 6 6 -0.009741057 0.000111300 -0.000055567 7 1 0.004342861 0.007507932 0.000001326 8 1 -0.004324996 0.007533391 -0.000045569 9 1 -0.008720112 -0.000011728 -0.000007804 10 1 -0.004394997 -0.007531793 -0.000016845 11 1 0.004399224 -0.007569737 0.000015676 12 1 0.008668883 -0.000001144 0.000005998 ------------------------------------------------------------------- Cartesian Forces: Max 0.009741057 RMS 0.005333104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008755213 RMS 0.002922174 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-1.35694637D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00787112 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00100 0.00000 0.00216 0.00216 2.63863 R2 2.63584 0.00111 0.00000 0.00240 0.00240 2.63824 R3 2.07796 -0.00867 0.00000 -0.02562 -0.02562 2.05235 R4 2.63562 0.00120 0.00000 0.00257 0.00257 2.63819 R5 2.07805 -0.00869 0.00000 -0.02566 -0.02566 2.05239 R6 2.63697 0.00077 0.00000 0.00165 0.00165 2.63862 R7 2.07809 -0.00872 0.00000 -0.02576 -0.02576 2.05234 R8 2.63584 0.00113 0.00000 0.00240 0.00240 2.63824 R9 2.07809 -0.00872 0.00000 -0.02576 -0.02576 2.05234 R10 2.63643 0.00099 0.00000 0.00214 0.00214 2.63857 R11 2.07825 -0.00876 0.00000 -0.02587 -0.02587 2.05238 R12 2.07795 -0.00867 0.00000 -0.02560 -0.02560 2.05235 A1 2.09437 -0.00002 0.00000 -0.00002 -0.00002 2.09435 A2 2.09435 0.00000 0.00000 -0.00004 -0.00004 2.09431 A3 2.09447 0.00002 0.00000 0.00006 0.00006 2.09453 A4 2.09455 -0.00001 0.00000 -0.00001 -0.00001 2.09453 A5 2.09406 0.00002 0.00000 0.00013 0.00013 2.09419 A6 2.09458 -0.00002 0.00000 -0.00011 -0.00011 2.09446 A7 2.09429 0.00001 0.00000 0.00001 0.00001 2.09430 A8 2.09462 -0.00002 0.00000 -0.00007 -0.00007 2.09454 A9 2.09427 0.00001 0.00000 0.00006 0.00006 2.09434 A10 2.09429 0.00002 0.00000 0.00006 0.00006 2.09435 A11 2.09407 0.00003 0.00000 0.00021 0.00021 2.09428 A12 2.09483 -0.00005 0.00000 -0.00027 -0.00027 2.09456 A13 2.09448 0.00002 0.00000 0.00006 0.00006 2.09454 A14 2.09459 -0.00003 0.00000 -0.00017 -0.00017 2.09442 A15 2.09411 0.00001 0.00000 0.00011 0.00011 2.09423 A16 2.09440 -0.00003 0.00000 -0.00009 -0.00010 2.09430 A17 2.09453 0.00001 0.00000 0.00005 0.00005 2.09458 A18 2.09426 0.00001 0.00000 0.00005 0.00005 2.09430 D1 0.00056 -0.00002 0.00000 -0.00067 -0.00067 -0.00010 D2 3.14078 0.00002 0.00000 0.00086 0.00086 -3.14155 D3 -3.14112 -0.00001 0.00000 -0.00065 -0.00065 3.14142 D4 -0.00091 0.00002 0.00000 0.00087 0.00087 -0.00003 D5 0.00026 -0.00001 0.00000 -0.00036 -0.00036 -0.00010 D6 3.14140 0.00001 0.00000 0.00024 0.00024 -3.14154 D7 -3.14124 -0.00001 0.00000 -0.00037 -0.00037 3.14157 D8 -0.00010 0.00001 0.00000 0.00022 0.00022 0.00012 D9 -0.00099 0.00003 0.00000 0.00120 0.00120 0.00020 D10 3.14093 0.00002 0.00000 0.00082 0.00082 -3.14144 D11 -3.14120 -0.00001 0.00000 -0.00033 -0.00033 -3.14153 D12 0.00072 -0.00002 0.00000 -0.00071 -0.00071 0.00001 D13 0.00060 -0.00002 0.00000 -0.00070 -0.00070 -0.00011 D14 -3.14153 0.00000 0.00000 -0.00016 -0.00016 3.14149 D15 -3.14132 -0.00001 0.00000 -0.00032 -0.00032 3.14154 D16 -0.00026 0.00000 0.00000 0.00022 0.00022 -0.00005 D17 0.00023 -0.00001 0.00000 -0.00032 -0.00032 -0.00009 D18 -3.14158 0.00000 0.00000 0.00009 0.00009 -3.14149 D19 -3.14083 -0.00002 0.00000 -0.00086 -0.00086 3.14150 D20 0.00054 -0.00001 0.00000 -0.00045 -0.00045 0.00009 D21 -0.00066 0.00002 0.00000 0.00085 0.00085 0.00019 D22 3.14138 0.00001 0.00000 0.00025 0.00025 -3.14155 D23 3.14116 0.00001 0.00000 0.00044 0.00044 -3.14159 D24 0.00001 0.00000 0.00000 -0.00016 -0.00016 -0.00014 Item Value Threshold Converged? Maximum Force 0.008755 0.000450 NO RMS Force 0.002922 0.000300 NO Maximum Displacement 0.023560 0.001800 NO RMS Displacement 0.007871 0.001200 NO Predicted change in Energy=-6.811901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343641 0.343197 0.000075 2 6 0 2.739943 0.343222 0.000585 3 6 0 3.438123 1.552170 -0.000088 4 6 0 2.740010 2.761420 -0.001025 5 6 0 1.343913 2.761392 -0.001418 6 6 0 0.645628 1.552274 -0.000984 7 1 0 0.800715 -0.597413 0.000435 8 1 0 3.282803 -0.597452 0.001372 9 1 0 4.524173 1.552203 0.000166 10 1 0 3.283171 3.701887 -0.001452 11 1 0 0.800837 3.701934 -0.002242 12 1 0 -0.440429 1.552508 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792427 2.418198 1.396298 0.000000 5 C 2.418196 2.792212 2.418250 1.396097 0.000000 6 C 1.396099 2.418256 2.792495 2.418361 1.396269 7 H 1.086055 2.155319 3.402445 3.878483 3.402446 8 H 2.155266 1.086078 2.155226 3.402447 3.878290 9 H 3.402569 2.155251 1.086049 2.155329 3.402380 10 H 3.878477 3.402313 2.155295 1.086049 2.155284 11 H 3.402316 3.878284 3.402465 2.155217 1.086072 12 H 2.155305 3.402520 3.878552 3.402449 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402355 2.482088 0.000000 9 H 3.878545 4.299417 2.482340 0.000000 10 H 3.402568 4.964532 4.299340 2.482183 0.000000 11 H 2.155255 4.299348 4.964361 4.299370 2.482334 12 H 1.086057 2.482459 4.299394 4.964601 4.299421 11 12 11 H 0.000000 12 H 2.482090 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061595 -0.906879 0.000005 2 6 0 0.254724 -1.372673 0.000067 3 6 0 1.316222 -0.465902 -0.000055 4 6 0 1.061518 0.906968 0.000008 5 6 0 -0.254608 1.372692 0.000061 6 6 0 -1.316262 0.465796 -0.000056 7 1 0 -1.887214 -1.612478 -0.000065 8 1 0 0.452667 -2.440560 0.000077 9 1 0 2.340064 -0.828187 -0.000148 10 1 0 1.887310 1.612355 0.000009 11 1 0 -0.452800 2.440527 0.000014 12 1 0 -2.340022 0.828335 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912212 5.6904565 2.8454194 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2663226221 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258205508 A.U. after 12 cycles Convg = 0.1497D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168088 0.000019774 -0.000002556 2 6 -0.000095877 -0.000059162 -0.000013959 3 6 -0.000070785 0.000112917 0.000010642 4 6 -0.000007623 -0.000115872 -0.000000321 5 6 -0.000064034 -0.000033035 -0.000014902 6 6 0.000067206 0.000067824 0.000014669 7 1 -0.000104216 -0.000173971 0.000003650 8 1 0.000099345 -0.000160006 0.000000400 9 1 0.000206708 -0.000004424 0.000002707 10 1 0.000089250 0.000187593 -0.000001338 11 1 -0.000086470 0.000172543 0.000004220 12 1 -0.000201590 -0.000014181 -0.000003211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206708 RMS 0.000095493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000212170 RMS 0.000085049 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.84D-04 DEPred=-6.81D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.0454D-01 1.8984D-01 Trust test= 1.00D+00 RLast= 6.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21999 0.22000 0.22000 0.33710 0.33718 Eigenvalues --- 0.33719 0.33723 0.33726 0.34653 0.42113 Eigenvalues --- 0.42129 0.46347 0.46445 0.46464 0.46468 RFO step: Lambda=-4.31754156D-07 EMin= 2.15190309D-02 Quartic linear search produced a step of -0.01922. Iteration 1 RMS(Cart)= 0.00031462 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 0.00006 -0.00004 0.00017 0.00013 2.63876 R2 2.63824 0.00021 -0.00005 0.00050 0.00045 2.63870 R3 2.05235 0.00020 0.00049 0.00004 0.00054 2.05288 R4 2.63819 0.00020 -0.00005 0.00048 0.00043 2.63862 R5 2.05239 0.00019 0.00049 0.00000 0.00049 2.05288 R6 2.63862 0.00012 -0.00003 0.00029 0.00025 2.63887 R7 2.05234 0.00021 0.00049 0.00005 0.00055 2.05288 R8 2.63824 0.00016 -0.00005 0.00039 0.00034 2.63858 R9 2.05234 0.00021 0.00049 0.00005 0.00055 2.05288 R10 2.63857 0.00011 -0.00004 0.00027 0.00023 2.63880 R11 2.05238 0.00019 0.00050 0.00001 0.00051 2.05289 R12 2.05235 0.00020 0.00049 0.00004 0.00053 2.05288 A1 2.09435 0.00003 0.00000 0.00011 0.00012 2.09446 A2 2.09431 0.00000 0.00000 0.00002 0.00002 2.09432 A3 2.09453 -0.00003 0.00000 -0.00013 -0.00013 2.09440 A4 2.09453 -0.00004 0.00000 -0.00018 -0.00018 2.09435 A5 2.09419 0.00002 0.00000 0.00008 0.00007 2.09426 A6 2.09446 0.00002 0.00000 0.00010 0.00010 2.09457 A7 2.09430 0.00001 0.00000 0.00006 0.00006 2.09437 A8 2.09454 -0.00002 0.00000 -0.00012 -0.00011 2.09443 A9 2.09434 0.00001 0.00000 0.00005 0.00005 2.09439 A10 2.09435 0.00003 0.00000 0.00012 0.00012 2.09446 A11 2.09428 0.00000 0.00000 0.00000 -0.00001 2.09427 A12 2.09456 -0.00002 0.00001 -0.00011 -0.00011 2.09445 A13 2.09454 -0.00004 0.00000 -0.00018 -0.00018 2.09435 A14 2.09442 0.00000 0.00000 -0.00004 -0.00003 2.09439 A15 2.09423 0.00004 0.00000 0.00022 0.00022 2.09445 A16 2.09430 0.00002 0.00000 0.00007 0.00007 2.09437 A17 2.09458 -0.00001 0.00000 -0.00007 -0.00007 2.09451 A18 2.09430 0.00000 0.00000 0.00000 0.00000 2.09431 D1 -0.00010 0.00000 0.00001 0.00011 0.00012 0.00002 D2 -3.14155 0.00000 -0.00002 -0.00002 -0.00004 3.14159 D3 3.14142 0.00000 0.00001 0.00018 0.00019 -3.14158 D4 -0.00003 0.00000 -0.00002 0.00005 0.00003 0.00000 D5 -0.00010 0.00000 0.00001 0.00010 0.00011 0.00001 D6 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D7 3.14157 0.00000 0.00001 0.00003 0.00003 -3.14158 D8 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00001 D9 0.00020 -0.00001 -0.00002 -0.00021 -0.00024 -0.00003 D10 -3.14144 0.00000 -0.00002 -0.00013 -0.00015 -3.14159 D11 -3.14153 0.00000 0.00001 -0.00008 -0.00008 3.14158 D12 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D13 -0.00011 0.00000 0.00001 0.00012 0.00013 0.00002 D14 3.14149 0.00000 0.00000 0.00011 0.00012 -3.14158 D15 3.14154 0.00000 0.00001 0.00004 0.00004 3.14158 D16 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D17 -0.00009 0.00000 0.00001 0.00009 0.00010 0.00001 D18 -3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14158 D19 3.14150 0.00000 0.00002 0.00009 0.00011 -3.14158 D20 0.00009 0.00000 0.00001 -0.00011 -0.00010 -0.00001 D21 0.00019 -0.00001 -0.00002 -0.00020 -0.00021 -0.00002 D22 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D23 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D24 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00001 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-5.157454D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.086 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0002 ! ! R9 R(4,10) 1.086 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0861 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9972 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9949 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0079 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9881 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.004 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9948 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0086 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9966 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9972 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9934 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0094 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0083 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0014 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9904 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9946 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0106 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9948 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0023 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.01 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0055 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9972 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0013 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0117 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.9914 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0036 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0062 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0059 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9969 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0028 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0051 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0058 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0055 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0054 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.011 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0027 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.9999 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343641 0.343197 0.000075 2 6 0 2.739943 0.343222 0.000585 3 6 0 3.438123 1.552170 -0.000088 4 6 0 2.740010 2.761420 -0.001025 5 6 0 1.343913 2.761392 -0.001418 6 6 0 0.645628 1.552274 -0.000984 7 1 0 0.800715 -0.597413 0.000435 8 1 0 3.282803 -0.597452 0.001372 9 1 0 4.524173 1.552203 0.000166 10 1 0 3.283171 3.701887 -0.001452 11 1 0 0.800837 3.701934 -0.002242 12 1 0 -0.440429 1.552508 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792427 2.418198 1.396298 0.000000 5 C 2.418196 2.792212 2.418250 1.396097 0.000000 6 C 1.396099 2.418256 2.792495 2.418361 1.396269 7 H 1.086055 2.155319 3.402445 3.878483 3.402446 8 H 2.155266 1.086078 2.155226 3.402447 3.878290 9 H 3.402569 2.155251 1.086049 2.155329 3.402380 10 H 3.878477 3.402313 2.155295 1.086049 2.155284 11 H 3.402316 3.878284 3.402465 2.155217 1.086072 12 H 2.155305 3.402520 3.878552 3.402449 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402355 2.482088 0.000000 9 H 3.878545 4.299417 2.482340 0.000000 10 H 3.402568 4.964532 4.299340 2.482183 0.000000 11 H 2.155255 4.299348 4.964361 4.299370 2.482334 12 H 1.086057 2.482459 4.299394 4.964601 4.299421 11 12 11 H 0.000000 12 H 2.482090 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061595 -0.906879 0.000005 2 6 0 0.254724 -1.372673 0.000067 3 6 0 1.316222 -0.465902 -0.000055 4 6 0 1.061518 0.906968 0.000008 5 6 0 -0.254608 1.372692 0.000061 6 6 0 -1.316262 0.465796 -0.000056 7 1 0 -1.887214 -1.612478 -0.000065 8 1 0 0.452667 -2.440560 0.000077 9 1 0 2.340064 -0.828187 -0.000148 10 1 0 1.887310 1.612355 0.000009 11 1 0 -0.452800 2.440527 0.000014 12 1 0 -2.340022 0.828335 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912212 5.6904565 2.8454194 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 Alpha occ. eigenvalues -- -10.18684 -0.84677 -0.74006 -0.74004 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45822 -0.43854 -0.41658 Alpha occ. eigenvalues -- -0.41655 -0.35998 -0.33963 -0.33960 -0.24692 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09118 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31823 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54835 0.55047 0.56116 0.59185 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62466 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81989 0.81991 Alpha virt. eigenvalues -- 0.82633 0.84426 0.84429 0.92469 0.93699 Alpha virt. eigenvalues -- 0.93702 0.95846 1.07892 1.07893 1.12959 Alpha virt. eigenvalues -- 1.12965 1.20180 1.26174 1.30038 1.40664 Alpha virt. eigenvalues -- 1.40669 1.42836 1.42840 1.43161 1.43166 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81492 1.88215 1.92375 Alpha virt. eigenvalues -- 1.92380 1.96914 1.96916 1.97802 1.97805 Alpha virt. eigenvalues -- 2.02384 2.07416 2.07420 2.29652 2.29658 Alpha virt. eigenvalues -- 2.35669 2.35672 2.36699 2.41104 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44330 2.44333 2.49463 2.49466 Alpha virt. eigenvalues -- 2.52598 2.59338 2.60037 2.60040 2.65790 Alpha virt. eigenvalues -- 2.77198 2.81150 2.81152 3.04930 3.04935 Alpha virt. eigenvalues -- 3.19267 3.23529 3.24816 3.24817 3.39481 Alpha virt. eigenvalues -- 3.50923 3.50929 3.95294 4.13050 4.16186 Alpha virt. eigenvalues -- 4.16188 4.43905 4.43907 4.83094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803149 0.549447 -0.035806 -0.040528 -0.035808 0.549611 2 C 0.549447 4.803199 0.549630 -0.035809 -0.040541 -0.035807 3 C -0.035806 0.549630 4.803182 0.549450 -0.035806 -0.040521 4 C -0.040528 -0.035809 0.549450 4.803143 0.549611 -0.035807 5 C -0.035808 -0.040541 -0.035806 0.549611 4.803195 0.549467 6 C 0.549611 -0.035807 -0.040521 -0.035807 0.549467 4.803185 7 H 0.368556 -0.042251 0.004828 0.000601 0.004829 -0.042257 8 H -0.042254 0.368561 -0.042254 0.004830 0.000601 0.004829 9 H 0.004828 -0.042248 0.368570 -0.042249 0.004829 0.000600 10 H 0.000601 0.004830 -0.042259 0.368557 -0.042251 0.004828 11 H 0.004830 0.000601 0.004829 -0.042254 0.368561 -0.042256 12 H -0.042248 0.004828 0.000600 0.004828 -0.042248 0.368570 7 8 9 10 11 12 1 C 0.368556 -0.042254 0.004828 0.000601 0.004830 -0.042248 2 C -0.042251 0.368561 -0.042248 0.004830 0.000601 0.004828 3 C 0.004828 -0.042254 0.368570 -0.042259 0.004829 0.000600 4 C 0.000601 0.004830 -0.042249 0.368557 -0.042254 0.004828 5 C 0.004829 0.000601 0.004829 -0.042251 0.368561 -0.042248 6 C -0.042257 0.004829 0.000600 0.004828 -0.042256 0.368570 7 H 0.634545 -0.006455 -0.000189 0.000015 -0.000189 -0.006452 8 H -0.006455 0.634558 -0.006456 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006456 0.634509 -0.006452 -0.000189 0.000016 10 H 0.000015 -0.000189 -0.006452 0.634546 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634559 -0.006457 12 H -0.006452 -0.000189 0.000016 -0.000189 -0.006457 0.634508 Mulliken atomic charges: 1 1 C -0.084376 2 C -0.084439 3 C -0.084443 4 C -0.084373 5 C -0.084439 6 C -0.084443 7 H 0.084419 8 H 0.084405 9 H 0.084432 10 H 0.084419 11 H 0.084405 12 H 0.084432 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000043 2 C -0.000034 3 C -0.000011 4 C 0.000046 5 C -0.000034 6 C -0.000010 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.0698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4718 YY= -31.4736 ZZ= -38.5312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3537 YY= 2.3519 ZZ= -4.7057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= -0.0015 ZZZ= -0.0001 XYY= -0.0023 XXY= 0.0015 XXZ= -0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6823 YYYY= -270.6700 ZZZZ= -39.8986 XXXY= -0.0022 XXXZ= -0.0006 YYYX= 0.0022 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2236 XXZZ= -60.4115 YYZZ= -60.4066 XXYZ= 0.0007 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.032663226221D+02 E-N=-9.439043780955D+02 KE= 2.299468079912D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\25-Feb-201 3\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity\\Benzene Optimisati on\\0,1\C,1.3436411668,0.3431966429,0.0000754413\C,2.7399429558,0.3432 223493,0.0005849496\C,3.4381233762,1.5521702914,-0.0000884553\C,2.7400 102428,2.7614198276,-0.0010245063\C,1.3439133252,2.7613919995,-0.00141 84466\C,0.6456280225,1.552274437,-0.0009840915\H,0.8007147215,-0.59741 33314,0.0004347182\H,3.2828030394,-0.5974515408,0.0013717405\H,4.52417 26602,1.5522025062,0.0001663169\H,3.2831708639,3.7018872093,-0.0014522 745\H,0.8008366191,3.7019336567,-0.0022418169\H,-0.4404285134,1.552508 4323,-0.0013345753\\Version=EM64L-G09RevC.01\State=1-A\HF=-232.2582055 \RMSD=1.497e-09\RMSF=9.549e-05\Dipole=0.0000036,0.0000025,-0.0000412\Q uadrupole=1.7497833,1.7487527,-3.4985361,0.000439,0.0016479,-0.0033483 \PG=C01 [X(C6H6)]\\@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 1 minutes 35.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:55:00 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk -------------------- Benzene Optimisation -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3436411668,0.3431966429,0.0000754413 C,0,2.7399429558,0.3432223493,0.0005849496 C,0,3.4381233762,1.5521702914,-0.0000884553 C,0,2.7400102428,2.7614198276,-0.0010245063 C,0,1.3439133252,2.7613919995,-0.0014184466 C,0,0.6456280225,1.552274437,-0.0009840915 H,0,0.8007147215,-0.5974133314,0.0004347182 H,0,3.2828030394,-0.5974515408,0.0013717405 H,0,4.5241726602,1.5522025062,0.0001663169 H,0,3.2831708639,3.7018872093,-0.0014522745 H,0,0.8008366191,3.7019336567,-0.0022418169 H,0,-0.4404285134,1.5525084323,-0.0013345753 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3961 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3961 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3963 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.086 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3961 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.086 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3963 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0861 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9972 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9949 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0079 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0079 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9881 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.004 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9948 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0086 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.9966 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9972 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.9934 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0094 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0083 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0014 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.9904 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9946 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.0106 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.9948 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0059 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9977 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.99 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0019 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0055 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9972 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9987 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.007 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0117 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.9914 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9964 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.0005 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0062 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 179.9941 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 179.9969 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -0.0028 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0051 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) -179.9942 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 179.9945 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.0054 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.011 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) -179.9973 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) -0.0082 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343641 0.343197 0.000075 2 6 0 2.739943 0.343222 0.000585 3 6 0 3.438123 1.552170 -0.000088 4 6 0 2.740010 2.761420 -0.001025 5 6 0 1.343913 2.761392 -0.001418 6 6 0 0.645628 1.552274 -0.000984 7 1 0 0.800715 -0.597413 0.000435 8 1 0 3.282803 -0.597452 0.001372 9 1 0 4.524173 1.552203 0.000166 10 1 0 3.283171 3.701887 -0.001452 11 1 0 0.800837 3.701934 -0.002242 12 1 0 -0.440429 1.552508 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792427 2.418198 1.396298 0.000000 5 C 2.418196 2.792212 2.418250 1.396097 0.000000 6 C 1.396099 2.418256 2.792495 2.418361 1.396269 7 H 1.086055 2.155319 3.402445 3.878483 3.402446 8 H 2.155266 1.086078 2.155226 3.402447 3.878290 9 H 3.402569 2.155251 1.086049 2.155329 3.402380 10 H 3.878477 3.402313 2.155295 1.086049 2.155284 11 H 3.402316 3.878284 3.402465 2.155217 1.086072 12 H 2.155305 3.402520 3.878552 3.402449 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402355 2.482088 0.000000 9 H 3.878545 4.299417 2.482340 0.000000 10 H 3.402568 4.964532 4.299340 2.482183 0.000000 11 H 2.155255 4.299348 4.964361 4.299370 2.482334 12 H 1.086057 2.482459 4.299394 4.964601 4.299421 11 12 11 H 0.000000 12 H 2.482090 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061595 -0.906879 0.000005 2 6 0 0.254724 -1.372673 0.000067 3 6 0 1.316222 -0.465902 -0.000055 4 6 0 1.061518 0.906968 0.000008 5 6 0 -0.254608 1.372692 0.000061 6 6 0 -1.316262 0.465796 -0.000056 7 1 0 -1.887214 -1.612478 -0.000065 8 1 0 0.452667 -2.440560 0.000077 9 1 0 2.340064 -0.828187 -0.000148 10 1 0 1.887310 1.612355 0.000009 11 1 0 -0.452800 2.440527 0.000014 12 1 0 -2.340022 0.828335 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912212 5.6904565 2.8454194 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2663226221 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462046. SCF Done: E(RB3LYP) = -232.258205508 A.U. after 1 cycles Convg = 0.6746D-09 -V/T = 2.0101 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10775586D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27181036. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.68D+01 5.00D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 9.87D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 1.05D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.46D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.51D-08 5.72D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.08D-11 9.37D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.16D-15 1.80D-08. Inverted reduced A of dimension 207 with in-core refinement. Isotropic polarizability for W= 0.000000 54.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 Alpha occ. eigenvalues -- -10.18684 -0.84677 -0.74006 -0.74004 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45822 -0.43854 -0.41658 Alpha occ. eigenvalues -- -0.41655 -0.35998 -0.33963 -0.33960 -0.24692 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09118 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31823 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54835 0.55047 0.56116 0.59185 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62466 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81989 0.81991 Alpha virt. eigenvalues -- 0.82633 0.84426 0.84429 0.92469 0.93699 Alpha virt. eigenvalues -- 0.93702 0.95846 1.07892 1.07893 1.12959 Alpha virt. eigenvalues -- 1.12965 1.20180 1.26174 1.30038 1.40664 Alpha virt. eigenvalues -- 1.40669 1.42836 1.42840 1.43161 1.43166 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81492 1.88215 1.92375 Alpha virt. eigenvalues -- 1.92380 1.96914 1.96916 1.97802 1.97805 Alpha virt. eigenvalues -- 2.02384 2.07416 2.07420 2.29652 2.29658 Alpha virt. eigenvalues -- 2.35669 2.35672 2.36699 2.41104 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44330 2.44333 2.49463 2.49466 Alpha virt. eigenvalues -- 2.52598 2.59338 2.60037 2.60040 2.65790 Alpha virt. eigenvalues -- 2.77198 2.81150 2.81152 3.04930 3.04935 Alpha virt. eigenvalues -- 3.19267 3.23529 3.24816 3.24817 3.39481 Alpha virt. eigenvalues -- 3.50923 3.50929 3.95294 4.13050 4.16186 Alpha virt. eigenvalues -- 4.16188 4.43905 4.43907 4.83094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803149 0.549447 -0.035806 -0.040528 -0.035808 0.549611 2 C 0.549447 4.803199 0.549630 -0.035809 -0.040541 -0.035807 3 C -0.035806 0.549630 4.803182 0.549450 -0.035806 -0.040521 4 C -0.040528 -0.035809 0.549450 4.803143 0.549611 -0.035807 5 C -0.035808 -0.040541 -0.035806 0.549611 4.803195 0.549467 6 C 0.549611 -0.035807 -0.040521 -0.035807 0.549467 4.803185 7 H 0.368556 -0.042251 0.004828 0.000601 0.004829 -0.042257 8 H -0.042254 0.368561 -0.042254 0.004830 0.000601 0.004829 9 H 0.004828 -0.042248 0.368570 -0.042249 0.004829 0.000600 10 H 0.000601 0.004830 -0.042259 0.368557 -0.042251 0.004828 11 H 0.004830 0.000601 0.004829 -0.042254 0.368561 -0.042256 12 H -0.042248 0.004828 0.000600 0.004828 -0.042248 0.368570 7 8 9 10 11 12 1 C 0.368556 -0.042254 0.004828 0.000601 0.004830 -0.042248 2 C -0.042251 0.368561 -0.042248 0.004830 0.000601 0.004828 3 C 0.004828 -0.042254 0.368570 -0.042259 0.004829 0.000600 4 C 0.000601 0.004830 -0.042249 0.368557 -0.042254 0.004828 5 C 0.004829 0.000601 0.004829 -0.042251 0.368561 -0.042248 6 C -0.042257 0.004829 0.000600 0.004828 -0.042256 0.368570 7 H 0.634545 -0.006455 -0.000189 0.000015 -0.000189 -0.006452 8 H -0.006455 0.634558 -0.006456 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006456 0.634509 -0.006452 -0.000189 0.000016 10 H 0.000015 -0.000189 -0.006452 0.634546 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634559 -0.006457 12 H -0.006452 -0.000189 0.000016 -0.000189 -0.006457 0.634508 Mulliken atomic charges: 1 1 C -0.084376 2 C -0.084439 3 C -0.084443 4 C -0.084373 5 C -0.084439 6 C -0.084443 7 H 0.084419 8 H 0.084405 9 H 0.084432 10 H 0.084419 11 H 0.084405 12 H 0.084432 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000043 2 C -0.000034 3 C -0.000011 4 C 0.000046 5 C -0.000034 6 C -0.000010 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.015333 2 C -0.015200 3 C -0.015217 4 C -0.015335 5 C -0.015200 6 C -0.015215 7 H 0.015247 8 H 0.015238 9 H 0.015264 10 H 0.015248 11 H 0.015238 12 H 0.015264 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000086 2 C 0.000038 3 C 0.000047 4 C -0.000086 5 C 0.000038 6 C 0.000049 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.0698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4718 YY= -31.4736 ZZ= -38.5312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3537 YY= 2.3519 ZZ= -4.7057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= -0.0015 ZZZ= -0.0001 XYY= -0.0023 XXY= 0.0015 XXZ= -0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6823 YYYY= -270.6700 ZZZZ= -39.8986 XXXY= -0.0022 XXXZ= -0.0006 YYYX= 0.0022 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2236 XXZZ= -60.4115 YYZZ= -60.4066 XXYZ= 0.0007 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.032663226221D+02 E-N=-9.439043765895D+02 KE= 2.299468075591D+02 Exact polarizability: 71.766 0.000 71.762 0.000 0.000 21.423 Approx polarizability: 119.408 0.001 119.397 0.000 0.000 32.010 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.2824 -14.5873 -9.6634 -0.0008 -0.0004 0.0003 Low frequencies --- 413.7969 414.4697 620.8546 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 413.7968 414.4697 620.8541 Red. masses -- 2.9404 2.9434 6.0705 Frc consts -- 0.2966 0.2979 1.3786 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.00 0.00 0.19 0.23 0.26 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.03 0.16 -0.05 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.22 0.22 -0.19 0.00 4 6 0.00 0.00 -0.15 0.00 0.00 0.19 -0.23 -0.26 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.03 -0.16 0.05 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 -0.22 -0.22 0.19 0.00 7 1 0.00 0.00 -0.32 0.00 0.00 0.42 0.30 0.17 0.00 8 1 0.00 0.00 0.52 0.00 0.00 0.07 -0.20 -0.11 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.30 0.05 0.00 10 1 0.00 0.00 -0.32 0.00 0.00 0.42 -0.30 -0.17 0.00 11 1 0.00 0.00 0.52 0.00 0.00 0.07 0.20 0.11 0.00 12 1 0.00 0.00 -0.20 0.00 0.00 -0.48 -0.30 -0.05 0.00 4 5 6 A A A Frequencies -- 620.9438 693.3687 718.2382 Red. masses -- 6.0707 1.0848 3.8753 Frc consts -- 1.3791 0.3073 1.1778 IR Inten -- 0.0000 74.2532 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 -0.03 0.35 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.27 0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.18 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 0.03 -0.35 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.27 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.06 -0.23 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.11 0.34 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.17 -0.24 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.06 0.23 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.11 -0.34 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.17 0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 864.3430 864.5068 973.7672 Red. masses -- 1.2476 1.2475 1.3596 Frc consts -- 0.5491 0.5493 0.7596 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.06 2 6 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.10 3 6 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.04 4 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.06 5 6 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.10 6 6 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.04 7 1 0.00 0.00 0.32 0.00 0.00 0.47 0.00 0.00 -0.34 8 1 0.00 0.00 0.57 0.00 0.00 -0.04 0.00 0.00 0.56 9 1 0.00 0.00 0.25 0.00 0.00 -0.51 0.00 0.00 -0.22 10 1 0.00 0.00 -0.32 0.00 0.00 -0.47 0.00 0.00 -0.34 11 1 0.00 0.00 -0.57 0.00 0.00 0.04 0.00 0.00 0.56 12 1 0.00 0.00 -0.25 0.00 0.00 0.51 0.00 0.00 -0.22 10 11 12 A A A Frequencies -- 974.1393 1012.6793 1017.9234 Red. masses -- 1.3590 1.2232 6.5554 Frc consts -- 0.7598 0.7391 4.0020 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.06 -0.22 -0.19 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.06 -0.05 0.29 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 0.27 -0.10 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.06 -0.22 -0.19 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.05 0.29 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 0.27 -0.10 0.00 7 1 0.00 0.00 0.45 0.00 0.00 0.40 -0.22 -0.19 0.00 8 1 0.00 0.00 0.07 0.00 0.00 -0.40 -0.05 0.28 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 0.40 0.27 -0.10 0.00 10 1 0.00 0.00 0.45 0.00 0.00 -0.40 -0.22 -0.19 0.00 11 1 0.00 0.00 0.07 0.00 0.00 0.40 -0.05 0.28 0.00 12 1 0.00 0.00 -0.52 0.00 0.00 -0.40 0.27 -0.10 0.00 13 14 15 A A A Frequencies -- 1019.9281 1066.1246 1066.4792 Red. masses -- 6.0153 1.6852 1.6855 Frc consts -- 3.6868 1.1285 1.1295 IR Inten -- 0.0000 3.3878 3.3887 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.18 0.00 -0.02 0.09 0.00 0.10 0.05 0.00 2 6 -0.05 0.27 0.00 -0.05 -0.08 0.00 -0.07 0.08 0.00 3 6 -0.26 0.09 0.00 0.11 -0.03 0.00 -0.01 -0.08 0.00 4 6 -0.21 -0.18 0.00 -0.02 0.09 0.00 0.10 0.05 0.00 5 6 0.05 -0.27 0.00 -0.05 -0.08 0.00 -0.07 0.08 0.00 6 6 0.26 -0.09 0.00 0.11 -0.03 0.00 -0.01 -0.08 0.00 7 1 0.23 0.20 0.00 -0.29 0.41 0.00 0.22 -0.08 0.00 8 1 -0.06 0.30 0.00 -0.41 -0.15 0.00 -0.35 0.04 0.00 9 1 -0.28 0.10 0.00 0.14 0.03 0.00 -0.16 -0.51 0.00 10 1 -0.23 -0.20 0.00 -0.29 0.41 0.00 0.22 -0.08 0.00 11 1 0.05 -0.30 0.00 -0.41 -0.15 0.00 -0.35 0.04 0.00 12 1 0.28 -0.10 0.00 0.14 0.03 0.00 -0.16 -0.51 0.00 16 17 18 A A A Frequencies -- 1179.2887 1202.1380 1202.3605 Red. masses -- 1.0793 1.1338 1.1344 Frc consts -- 0.8844 0.9654 0.9662 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.02 0.03 0.00 -0.03 0.04 0.00 2 6 0.03 0.01 0.00 0.06 0.01 0.00 -0.01 0.00 0.00 3 6 -0.01 -0.03 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 4 6 -0.02 0.03 0.00 0.02 -0.03 0.00 0.03 -0.04 0.00 5 6 0.03 0.01 0.00 -0.06 -0.01 0.00 0.01 0.00 0.00 6 6 -0.01 -0.03 0.00 0.01 0.03 0.00 -0.02 -0.05 0.00 7 1 -0.26 0.31 0.00 -0.21 0.25 0.00 -0.31 0.36 0.00 8 1 0.40 0.07 0.00 0.56 0.10 0.00 -0.04 0.00 0.00 9 1 -0.14 -0.38 0.00 -0.08 -0.23 0.00 0.17 0.49 0.00 10 1 -0.26 0.31 0.00 0.21 -0.25 0.00 0.31 -0.36 0.00 11 1 0.40 0.07 0.00 -0.56 -0.10 0.00 0.04 0.00 0.00 12 1 -0.14 -0.38 0.00 0.08 0.23 0.00 -0.17 -0.49 0.00 19 20 21 A A A Frequencies -- 1355.9620 1380.2686 1524.1002 Red. masses -- 6.7084 1.2476 2.0368 Frc consts -- 7.2672 1.4004 2.7876 IR Inten -- 0.0000 0.0000 6.6362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.22 0.00 0.04 -0.05 0.00 0.06 -0.13 0.00 2 6 0.29 0.05 0.00 0.06 0.01 0.00 0.11 0.08 0.00 3 6 -0.10 -0.28 0.00 0.02 0.06 0.00 -0.09 0.01 0.00 4 6 -0.19 0.22 0.00 -0.04 0.05 0.00 0.06 -0.13 0.00 5 6 0.29 0.05 0.00 -0.06 -0.01 0.00 0.11 0.08 0.00 6 6 -0.10 -0.28 0.00 -0.02 -0.06 0.00 -0.09 0.01 0.00 7 1 0.19 -0.22 0.00 -0.26 0.31 0.00 -0.36 0.35 0.00 8 1 -0.28 -0.05 0.00 -0.40 -0.07 0.00 -0.43 -0.01 0.00 9 1 0.09 0.27 0.00 -0.14 -0.38 0.00 -0.09 0.10 0.00 10 1 0.18 -0.22 0.00 0.26 -0.31 0.00 -0.36 0.35 0.00 11 1 -0.28 -0.05 0.00 0.40 0.07 0.00 -0.44 -0.01 0.00 12 1 0.09 0.27 0.00 0.14 0.38 0.00 -0.09 0.10 0.00 22 23 24 A A A Frequencies -- 1524.5139 1652.8843 1653.1317 Red. masses -- 2.0363 5.3941 5.4064 Frc consts -- 2.7883 8.6828 8.7050 IR Inten -- 6.6274 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.00 -0.18 0.27 0.00 0.17 0.03 0.00 2 6 0.10 -0.06 0.00 0.11 -0.13 0.00 -0.31 -0.10 0.00 3 6 0.04 0.14 0.00 -0.02 0.26 0.00 0.18 0.19 0.00 4 6 -0.10 -0.01 0.00 0.18 -0.27 0.00 -0.17 -0.03 0.00 5 6 0.10 -0.06 0.00 -0.11 0.13 0.00 0.31 0.10 0.00 6 6 0.04 0.14 0.00 0.02 -0.26 0.00 -0.18 -0.19 0.00 7 1 0.06 -0.23 0.00 0.29 -0.28 0.00 0.05 0.19 0.00 8 1 -0.30 -0.15 0.00 -0.07 -0.18 0.00 0.40 0.03 0.00 9 1 -0.19 -0.50 0.00 -0.21 -0.24 0.00 0.02 -0.32 0.00 10 1 0.06 -0.23 0.00 -0.29 0.28 0.00 -0.05 -0.19 0.00 11 1 -0.30 -0.15 0.00 0.08 0.18 0.00 -0.40 -0.03 0.00 12 1 -0.19 -0.50 0.00 0.21 0.24 0.00 -0.01 0.31 0.00 25 26 27 A A A Frequencies -- 3175.3329 3184.7426 3185.0396 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4360 6.4992 6.5004 IR Inten -- 0.0031 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 2 6 -0.01 0.03 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 3 6 0.03 -0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 4 6 -0.03 -0.02 0.00 -0.02 -0.02 0.00 0.03 0.03 0.00 5 6 -0.01 0.03 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 6 6 0.03 -0.01 0.00 0.03 -0.01 0.00 0.04 -0.01 0.00 7 1 0.31 0.26 0.00 -0.19 -0.16 0.00 0.39 0.33 0.00 8 1 0.08 -0.41 0.00 -0.11 0.57 0.00 0.00 -0.04 0.00 9 1 -0.38 0.13 0.00 0.30 -0.11 0.00 0.45 -0.16 0.00 10 1 0.31 0.26 0.00 0.19 0.16 0.00 -0.39 -0.33 0.00 11 1 0.07 -0.40 0.00 0.11 -0.57 0.00 -0.01 0.04 0.00 12 1 -0.38 0.14 0.00 -0.30 0.11 0.00 -0.45 0.16 0.00 28 29 30 A A A Frequencies -- 3200.4336 3200.6727 3211.1365 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6099 6.6109 6.6811 IR Inten -- 46.6016 46.5711 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.03 0.03 0.00 -0.03 -0.02 0.00 2 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 3 6 -0.03 0.01 0.00 0.04 -0.02 0.00 0.04 -0.01 0.00 4 6 0.02 0.01 0.00 0.03 0.03 0.00 0.03 0.02 0.00 5 6 -0.01 0.05 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 6 6 -0.03 0.01 0.00 0.04 -0.02 0.00 -0.04 0.01 0.00 7 1 -0.20 -0.17 0.00 -0.39 -0.34 0.00 0.31 0.26 0.00 8 1 0.10 -0.56 0.00 0.01 -0.04 0.00 -0.07 0.40 0.00 9 1 0.31 -0.10 0.00 -0.45 0.16 0.00 -0.39 0.14 0.00 10 1 -0.20 -0.17 0.00 -0.39 -0.34 0.00 -0.31 -0.27 0.00 11 1 0.10 -0.56 0.00 0.01 -0.03 0.00 0.07 -0.40 0.00 12 1 0.30 -0.10 0.00 -0.45 0.16 0.00 0.38 -0.14 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.10966 317.15227 634.26193 X 0.99999 -0.00508 0.00000 Y 0.00508 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27314 0.27310 0.13656 Rotational constants (GHZ): 5.69122 5.69046 2.84542 Zero-point vibrational energy 264216.6 (Joules/Mol) 63.14929 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.36 596.33 893.27 893.40 997.60 (Kelvin) 1033.38 1243.60 1243.83 1401.03 1401.57 1457.02 1464.56 1467.45 1533.91 1534.42 1696.73 1729.61 1729.93 1950.92 1985.90 2192.84 2193.43 2378.13 2378.48 4568.59 4582.13 4582.56 4604.70 4605.05 4620.10 Zero-point correction= 0.100635 (Hartree/Particle) Thermal correction to Energy= 0.105025 Thermal correction to Enthalpy= 0.105970 Thermal correction to Gibbs Free Energy= 0.073172 Sum of electronic and zero-point Energies= -232.157571 Sum of electronic and thermal Energies= -232.153180 Sum of electronic and thermal Enthalpies= -232.152236 Sum of electronic and thermal Free Energies= -232.185033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.904 17.151 69.028 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.659 Vibrational 64.127 11.190 4.390 Vibration 1 0.777 1.440 0.913 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.220414D-33 -33.656760 -77.497555 Total V=0 0.428482D+13 12.631932 29.086099 Vib (Bot) 0.899562D-46 -46.045969 -106.024762 Vib (Bot) 1 0.426340D+00 -0.370244 -0.852517 Vib (Bot) 2 0.425432D+00 -0.371170 -0.854650 Vib (V=0) 0.174873D+01 0.242724 0.558892 Vib (V=0) 1 0.115709D+01 0.063367 0.145907 Vib (V=0) 2 0.115650D+01 0.063146 0.145398 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904106D+05 4.956219 11.412117 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168099 0.000019790 -0.000002556 2 6 -0.000095884 -0.000059147 -0.000013959 3 6 -0.000070803 0.000112916 0.000010642 4 6 -0.000007633 -0.000115888 -0.000000321 5 6 -0.000064024 -0.000033050 -0.000014902 6 6 0.000067221 0.000067826 0.000014669 7 1 -0.000104218 -0.000173974 0.000003650 8 1 0.000099344 -0.000160006 0.000000400 9 1 0.000206709 -0.000004424 0.000002707 10 1 0.000089250 0.000187594 -0.000001338 11 1 -0.000086471 0.000172544 0.000004220 12 1 -0.000201591 -0.000014181 -0.000003211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206709 RMS 0.000095496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212156 RMS 0.000085046 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01718 0.01722 0.01823 0.02378 0.02380 Eigenvalues --- 0.02687 0.02827 0.02834 0.02889 0.10834 Eigenvalues --- 0.11338 0.11349 0.12106 0.12758 0.12772 Eigenvalues --- 0.19310 0.19489 0.19507 0.28751 0.35730 Eigenvalues --- 0.35734 0.36039 0.36051 0.36056 0.36251 Eigenvalues --- 0.41819 0.41857 0.47431 0.47446 0.51548 Angle between quadratic step and forces= 23.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031142 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 0.00006 0.00000 0.00001 0.00001 2.63864 R2 2.63824 0.00021 0.00000 0.00048 0.00048 2.63873 R3 2.05235 0.00020 0.00000 0.00056 0.00056 2.05291 R4 2.63819 0.00020 0.00000 0.00049 0.00049 2.63868 R5 2.05239 0.00019 0.00000 0.00050 0.00050 2.05289 R6 2.63862 0.00012 0.00000 0.00011 0.00011 2.63873 R7 2.05234 0.00021 0.00000 0.00057 0.00057 2.05290 R8 2.63824 0.00016 0.00000 0.00040 0.00040 2.63864 R9 2.05234 0.00021 0.00000 0.00058 0.00058 2.05291 R10 2.63857 0.00011 0.00000 0.00012 0.00012 2.63868 R11 2.05238 0.00019 0.00000 0.00051 0.00051 2.05289 R12 2.05235 0.00020 0.00000 0.00055 0.00055 2.05290 A1 2.09435 0.00003 0.00000 0.00015 0.00015 2.09449 A2 2.09431 0.00000 0.00000 0.00011 0.00011 2.09442 A3 2.09453 -0.00003 0.00000 -0.00026 -0.00026 2.09427 A4 2.09453 -0.00004 0.00000 -0.00021 -0.00021 2.09433 A5 2.09419 0.00002 0.00000 0.00013 0.00013 2.09432 A6 2.09446 0.00002 0.00000 0.00008 0.00008 2.09454 A7 2.09430 0.00001 0.00000 0.00006 0.00006 2.09436 A8 2.09454 -0.00002 0.00000 -0.00015 -0.00015 2.09440 A9 2.09434 0.00001 0.00000 0.00009 0.00009 2.09442 A10 2.09435 0.00003 0.00000 0.00015 0.00015 2.09449 A11 2.09428 0.00000 0.00000 -0.00001 -0.00001 2.09427 A12 2.09456 -0.00002 0.00000 -0.00014 -0.00014 2.09442 A13 2.09454 -0.00004 0.00000 -0.00021 -0.00021 2.09433 A14 2.09442 0.00000 0.00000 -0.00010 -0.00010 2.09432 A15 2.09423 0.00004 0.00000 0.00031 0.00031 2.09454 A16 2.09430 0.00002 0.00000 0.00006 0.00006 2.09436 A17 2.09458 -0.00001 0.00000 -0.00016 -0.00016 2.09442 A18 2.09430 0.00000 0.00000 0.00010 0.00010 2.09440 D1 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D2 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D3 3.14142 0.00000 0.00000 0.00018 0.00018 -3.14159 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D6 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D7 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D8 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D9 0.00020 -0.00001 0.00000 -0.00020 -0.00020 0.00000 D10 -3.14144 0.00000 0.00000 -0.00015 -0.00015 -3.14159 D11 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D14 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D15 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D16 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D17 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D18 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D19 3.14150 0.00000 0.00000 0.00010 0.00010 3.14159 D20 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D21 0.00019 -0.00001 0.00000 -0.00019 -0.00019 0.00000 D22 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.001039 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-5.068337D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.086 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0002 ! ! R9 R(4,10) 1.086 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0861 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9972 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9949 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0079 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9881 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.004 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9948 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0086 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9966 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9972 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9934 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0094 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0083 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0014 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9904 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9946 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0106 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9948 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0023 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.01 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0055 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9972 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9987 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0117 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.9914 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9964 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0062 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.9941 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9969 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0028 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0051 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9942 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9945 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0054 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.011 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0027 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\25-Feb-201 3\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq\\Benzene Optimisation\\0,1\C,1.3436411668,0.3431966429,0.0000754 413\C,2.7399429558,0.3432223493,0.0005849496\C,3.4381233762,1.55217029 14,-0.0000884553\C,2.7400102428,2.7614198276,-0.0010245063\C,1.3439133 252,2.7613919995,-0.0014184466\C,0.6456280225,1.552274437,-0.000984091 5\H,0.8007147215,-0.5974133314,0.0004347182\H,3.2828030394,-0.59745154 08,0.0013717405\H,4.5241726602,1.5522025062,0.0001663169\H,3.283170863 9,3.7018872093,-0.0014522745\H,0.8008366191,3.7019336567,-0.0022418169 \H,-0.4404285134,1.5525084323,-0.0013345753\\Version=EM64L-G09RevC.01\ State=1-A\HF=-232.2582055\RMSD=6.746e-10\RMSF=9.550e-05\ZeroPoint=0.10 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130967,0.00000036,0.00000025,0.00032838,0.00000158,-0.00000324,-0.0039 5368,0.00011036,-0.00002029,0.02550357\\-0.00016810,-0.00001979,0.0000 0256,0.00009588,0.00005915,0.00001396,0.00007080,-0.00011292,-0.000010 64,0.00000763,0.00011589,0.00000032,0.00006402,0.00003305,0.00001490,- 0.00006722,-0.00006783,-0.00001467,0.00010422,0.00017397,-0.00000365,- 0.00009934,0.00016001,-0.00000040,-0.00020671,0.00000442,-0.00000271,- 0.00008925,-0.00018759,0.00000134,0.00008647,-0.00017254,-0.00000422,0 .00020159,0.00001418,0.00000321\\\@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 4 minutes 33.5 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:56:13 2013.