Entering Gaussian System, Link 0=g09 Input=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/MO-HTMLs/mo/benzene5.gjf Output=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/MO-HTMLs/mo/benzene5.log Initial command: /Applications/g09/l1.exe "/Users/fredziegler/Scratch/Gau-61213.inp" -scrdir="/Users/fredziegler/Scratch/" Entering Link 1 = /Applications/g09/l1.exe PID= 61214. 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: EM64M-G09RevD.01 24-Apr-2013 28-Nov-2016 ****************************************** %chk=benzene5.chk ---------------------------------------------------- # opt b3lyp/3-21g geom=connectivity pop=full gfprint ---------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,24=100,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------- benzene5 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.39638 -0.36597 0.00086 C 3.79154 -0.36597 0.00086 C 4.48908 0.84178 0.00086 C 3.79142 2.05029 -0.00034 C 2.3966 2.05021 -0.00082 C 1.699 0.842 0.00018 H 1.84662 -1.31829 0.00131 H 4.34105 -1.31849 0.00218 H 5.58876 0.84186 0.0015 H 4.34162 3.00243 -0.0004 H 1.84648 3.00249 -0.00177 H 0.59939 0.84219 0. 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 2.396379 -0.365974 0.000862 2 6 0 3.791539 -0.365974 0.000862 3 6 0 4.489077 0.841777 0.000862 4 6 0 3.791423 2.050286 -0.000337 5 6 0 2.396598 2.050208 -0.000816 6 6 0 1.698997 0.842002 0.000180 7 1 0 1.846620 -1.318291 0.001312 8 1 0 4.341047 -1.318487 0.002177 9 1 0 5.588757 0.841857 0.001496 10 1 0 4.341623 3.002429 -0.000396 11 1 0 1.846476 3.002489 -0.001769 12 1 0 0.599393 0.842185 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 11 12 11 H 0.000000 12 H 2.494420 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176717 -1.383752 0.000005 2 6 0 1.110106 -0.844719 -0.000364 3 6 0 1.286853 0.538749 0.000194 4 6 0 0.176454 1.383870 -0.000075 5 6 0 -1.110031 0.844894 -0.000185 6 6 0 -1.286660 -0.539018 0.000252 7 1 0 -0.315850 -2.474525 0.000015 8 1 0 1.984957 -1.510960 0.000218 9 1 0 2.301110 0.963694 0.000537 10 1 0 0.316060 2.474652 0.000306 11 1 0 -1.985358 1.510684 -0.000405 12 1 0 -2.300948 -0.963691 0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -0.333947586680 -2.614912554136 0.000010175989 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -0.333947586680 -2.614912554136 0.000010175989 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.333947586680 -2.614912554136 0.000010175989 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 2.097796112470 -1.596287109275 -0.000688712979 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 2.097796112470 -1.596287109275 -0.000688712979 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 2.097796112470 -1.596287109275 -0.000688712979 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 3 bf 19 - 19 2.431799672142 1.018087290091 0.000367449115 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C3 Shell 8 SP 2 bf 20 - 23 2.431799672142 1.018087290091 0.000367449115 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 2.431799672142 1.018087290091 0.000367449115 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 3 bf 28 - 28 0.333449238123 2.615135118867 -0.000142382754 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 11 SP 2 bf 29 - 32 0.333449238123 2.615135118867 -0.000142382754 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 0.333449238123 2.615135118867 -0.000142382754 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 13 S 3 bf 37 - 37 -2.097654048732 1.596618730706 -0.000348930991 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C5 Shell 14 SP 2 bf 38 - 41 -2.097654048732 1.596618730706 -0.000348930991 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C5 Shell 15 SP 1 bf 42 - 45 -2.097654048732 1.596618730706 -0.000348930991 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 16 S 3 bf 46 - 46 -2.431434306895 -1.018595600544 0.000476575749 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C6 Shell 17 SP 2 bf 47 - 50 -2.431434306895 -1.018595600544 0.000476575749 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C6 Shell 18 SP 1 bf 51 - 54 -2.431434306895 -1.018595600544 0.000476575749 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 19 S 2 bf 55 - 55 -0.596869840826 -4.676174146543 0.000027637445 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 20 S 1 bf 56 - 56 -0.596869840826 -4.676174146543 0.000027637445 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 21 S 2 bf 57 - 57 3.751024229355 -2.855301179312 0.000412468254 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 22 S 1 bf 58 - 58 3.751024229355 -2.855301179312 0.000412468254 0.1831915800D+00 0.1000000000D+01 Atom H9 Shell 23 S 2 bf 59 - 59 4.348468174324 1.821117616643 0.001014756575 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 24 S 1 bf 60 - 60 4.348468174324 1.821117616643 0.001014756575 0.1831915800D+00 0.1000000000D+01 Atom H10 Shell 25 S 2 bf 61 - 61 0.597267545076 4.676415067926 0.000578615126 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 26 S 1 bf 62 - 62 0.597267545076 4.676415067926 0.000578615126 0.1831915800D+00 0.1000000000D+01 Atom H11 Shell 27 S 2 bf 63 - 63 -3.751782642417 2.854779819796 -0.000765993944 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 28 S 1 bf 64 - 64 -3.751782642417 2.854779819796 -0.000765993944 0.1831915800D+00 0.1000000000D+01 Atom H12 Shell 29 S 2 bf 65 - 65 -4.348161948073 -1.821112432768 0.000687471769 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 30 S 1 bf 66 - 66 -4.348161948073 -1.821112432768 0.000687471769 0.1831915800D+00 0.1000000000D+01 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0307482098 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 66 RedAO= T EigKep= 1.79D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3363890. 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) = -230.974809513 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12996 -10.12931 -10.12931 -10.12818 -10.12817 Alpha occ. eigenvalues -- -10.12711 -0.85720 -0.74617 -0.74613 -0.60329 Alpha occ. eigenvalues -- -0.60325 -0.52606 -0.45570 -0.45401 -0.42453 Alpha occ. eigenvalues -- -0.42452 -0.36756 -0.34482 -0.34475 -0.25190 Alpha occ. eigenvalues -- -0.25187 Alpha virt. eigenvalues -- 0.00541 0.00546 0.10046 0.15890 0.15892 Alpha virt. eigenvalues -- 0.16649 0.20337 0.20339 0.20754 0.32407 Alpha virt. eigenvalues -- 0.32414 0.33931 0.33939 0.57885 0.58016 Alpha virt. eigenvalues -- 0.66529 0.69500 0.69551 0.73881 0.73892 Alpha virt. eigenvalues -- 0.78662 0.78663 0.80287 0.80292 0.83197 Alpha virt. eigenvalues -- 0.83198 0.87932 0.90594 0.96204 0.99791 Alpha virt. eigenvalues -- 0.99794 1.10465 1.10469 1.10969 1.30597 Alpha virt. eigenvalues -- 1.30603 1.31811 1.45291 1.46801 1.46806 Alpha virt. eigenvalues -- 1.54533 1.54537 1.88812 1.88823 2.46964 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.12996 -10.12931 -10.12931 -10.12818 -10.12817 1 1 C 1S -0.39191 0.56571 -0.10322 -0.55849 0.09632 2 2S -0.04833 0.06516 -0.01188 -0.05997 0.01034 3 2PX -0.00018 0.00013 -0.00059 -0.00047 -0.00224 4 2PY -0.00140 0.00185 -0.00026 -0.00061 0.00040 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.09226 -0.06750 0.01224 0.03518 -0.00602 7 3PX 0.00519 -0.00053 0.01047 0.00247 0.01248 8 3PY 0.04082 -0.01880 0.00206 0.00212 -0.00198 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.39555 -0.20240 0.53229 -0.18903 0.53860 11 2S 0.04878 -0.02334 0.06128 -0.02031 0.05783 12 2PX -0.00113 0.00085 -0.00126 -0.00112 -0.00098 13 2PY 0.00087 0.00003 0.00123 -0.00187 -0.00025 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.09289 0.02465 -0.06281 0.01198 -0.03411 16 3PX 0.03279 -0.01151 0.01147 0.00656 0.00456 17 3PY -0.02522 -0.00351 -0.01326 0.01006 0.00196 18 3PZ -0.00001 0.00000 -0.00001 0.00000 -0.00001 19 3 C 1S -0.40996 -0.35795 -0.44093 0.37143 0.43056 20 2S -0.05042 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43 3PX 0.00560 0.00000 0.02737 0.00598 0.00729 44 3PY -0.00047 0.00000 0.00369 0.00688 -0.00733 45 3PZ 0.00000 0.02722 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 -0.00006 0.00010 -0.00010 47 2S -0.00001 0.00000 -0.00060 -0.00088 -0.00103 48 2PX -0.00002 0.00000 -0.00119 -0.00092 -0.00055 49 2PY -0.00006 0.00000 -0.00220 -0.00265 -0.00287 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00209 0.00000 -0.00004 -0.00666 -0.00843 52 3PX -0.00053 0.00000 -0.00440 -0.00225 -0.00168 53 3PY -0.00295 0.00000 -0.01069 -0.00848 -0.00945 54 3PZ 0.00000 -0.00049 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 56 2S 0.00000 0.00000 0.00000 0.00000 -0.00016 57 8 H 1S 0.00000 0.00000 0.00004 0.00006 0.00008 58 2S 0.00008 0.00000 0.00099 0.00090 0.00155 59 9 H 1S -0.00001 0.00000 -0.00322 -0.00345 -0.00025 60 2S -0.00015 0.00000 -0.01451 -0.01187 -0.00036 61 10 H 1S 0.06002 0.00000 0.06148 0.00117 0.07176 62 2S 0.04379 0.00000 0.05296 0.00125 0.07661 63 11 H 1S 0.00000 0.00000 -0.00322 -0.00373 0.00002 64 2S -0.00002 0.00000 -0.01451 -0.01217 -0.00007 65 12 H 1S 0.00000 0.00000 0.00004 0.00010 0.00005 66 2S 0.00004 0.00000 0.00099 0.00152 0.00093 36 37 38 39 40 36 3PZ 0.24215 37 5 C 1S 0.00000 2.03535 38 2S 0.00000 0.02305 0.12634 39 2PX 0.00000 0.00000 0.00000 0.32581 40 2PY 0.00000 0.00000 0.00000 0.00000 0.33039 41 2PZ 0.02722 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.07990 0.17314 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.10363 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.09627 45 3PZ 0.07559 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 -0.00015 -0.00002 -0.00103 47 2S 0.00000 -0.00015 0.00217 0.00021 0.01263 48 2PX 0.00000 -0.00002 0.00020 0.00060 0.00111 49 2PY 0.00000 -0.00103 0.01263 0.00140 0.05889 50 2PZ -0.00049 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00324 0.00760 0.00061 0.04320 52 3PX 0.00000 0.00038 0.00062 -0.00107 0.00217 53 3PY 0.00000 0.00212 0.01202 0.00199 0.02964 54 3PZ -0.00478 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00002 0.00000 0.00012 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00002 0.00012 0.00000 61 10 H 1S 0.00000 0.00000 -0.00002 -0.00006 -0.00008 62 2S 0.00000 0.00025 -0.00114 -0.00197 -0.00272 63 11 H 1S 0.00000 -0.00116 0.01095 0.03864 0.02236 64 2S 0.00000 -0.00070 0.00803 0.02820 0.01632 65 12 H 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00010 66 2S 0.00000 0.00025 -0.00114 -0.00147 -0.00321 41 42 43 44 45 41 2PZ 0.24552 42 3S 0.00000 0.69996 43 3PX 0.00000 0.00000 0.13191 44 3PY 0.00000 0.00000 0.00000 0.11401 45 3PZ 0.12856 0.00000 0.00000 0.00000 0.24211 46 6 C 1S 0.00000 0.00325 -0.00030 0.00280 0.00000 47 2S 0.00000 0.00760 -0.00021 0.01284 0.00000 48 2PX 0.00000 0.00079 0.00098 -0.00008 0.00000 49 2PY 0.00000 0.04302 -0.00027 0.03210 0.00000 50 2PZ 0.00852 0.00000 0.00000 0.00000 0.02716 51 3S 0.00000 -0.04714 0.00016 0.03096 0.00000 52 3PX 0.00000 0.00084 -0.00365 0.00096 0.00000 53 3PY 0.00000 0.03028 0.00081 0.01475 0.00000 54 3PZ 0.02716 0.00000 0.00000 0.00000 0.07544 55 7 H 1S 0.00000 0.00004 0.00000 0.00014 0.00000 56 2S 0.00000 0.00099 0.00003 0.00242 0.00000 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 -0.00010 -0.00006 0.00000 59 9 H 1S 0.00000 0.00004 0.00014 0.00000 0.00000 60 2S 0.00000 0.00098 0.00243 0.00002 0.00000 61 10 H 1S 0.00000 -0.00322 -0.00189 -0.00182 0.00000 62 2S 0.00000 -0.01451 -0.00504 -0.00720 0.00000 63 11 H 1S 0.00000 0.06147 0.04620 0.02674 0.00000 64 2S 0.00000 0.05296 0.04933 0.02855 0.00000 65 12 H 1S 0.00000 -0.00323 -0.00086 -0.00285 0.00000 66 2S 0.00000 -0.01453 -0.00395 -0.00829 0.00000 46 47 48 49 50 46 6 C 1S 2.03535 47 2S 0.02305 0.12634 48 2PX 0.00000 0.00000 0.32205 49 2PY 0.00000 0.00000 0.00000 0.33418 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.24551 51 3S -0.07990 0.17314 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10966 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09025 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12856 55 7 H 1S 0.00000 -0.00002 -0.00003 -0.00011 0.00000 56 2S 0.00025 -0.00114 -0.00089 -0.00380 0.00000 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00002 0.00010 0.00002 0.00000 59 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 0.00002 0.00010 0.00000 63 11 H 1S 0.00000 -0.00002 -0.00001 -0.00013 0.00000 64 2S 0.00025 -0.00114 -0.00053 -0.00416 0.00000 65 12 H 1S -0.00116 0.01096 0.05192 0.00910 0.00000 66 2S -0.00070 0.00804 0.03787 0.00664 0.00000 51 52 53 54 55 51 3S 0.69999 52 3PX 0.00000 0.14656 53 3PY 0.00000 0.00000 0.09937 54 3PZ 0.00000 0.00000 0.00000 0.24212 55 7 H 1S -0.00323 -0.00097 -0.00273 0.00000 0.18689 56 2S -0.01452 -0.00224 -0.01000 0.00000 0.09560 57 8 H 1S 0.00004 0.00012 0.00002 0.00000 0.00000 58 2S 0.00099 0.00212 0.00033 0.00000 -0.00050 59 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 -0.00014 -0.00002 0.00000 0.00000 61 10 H 1S 0.00004 0.00001 0.00013 0.00000 0.00000 62 2S 0.00098 0.00035 0.00210 0.00000 0.00000 63 11 H 1S -0.00323 -0.00021 -0.00349 0.00000 0.00000 64 2S -0.01453 -0.00144 -0.01081 0.00000 0.00000 65 12 H 1S 0.06149 0.06206 0.01088 0.00000 0.00000 66 2S 0.05296 0.06624 0.01162 0.00000 -0.00050 56 57 58 59 60 56 2S 0.12828 57 8 H 1S -0.00050 0.18688 58 2S -0.00270 0.09561 0.12831 59 9 H 1S 0.00000 0.00000 -0.00050 0.18687 60 2S -0.00005 -0.00050 -0.00270 0.09560 0.12829 61 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00050 62 2S 0.00000 0.00000 -0.00005 -0.00050 -0.00269 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00005 0.00000 0.00000 0.00000 -0.00005 65 12 H 1S -0.00050 0.00000 0.00000 0.00000 0.00000 66 2S -0.00270 0.00000 -0.00005 0.00000 0.00000 61 62 63 64 65 61 10 H 1S 0.18687 62 2S 0.09560 0.12829 63 11 H 1S 0.00000 -0.00050 0.18686 64 2S -0.00050 -0.00270 0.09561 0.12834 65 12 H 1S 0.00000 0.00000 0.00000 -0.00050 0.18689 66 2S 0.00000 -0.00005 -0.00050 -0.00270 0.09560 66 66 2S 0.12828 Gross orbital populations: 1 1 1 C 1S 1.98628 2 2S 0.40417 3 2PX 0.63047 4 2PY 0.60057 5 2PZ 0.44375 6 3S 0.90421 7 3PX 0.24871 8 3PY 0.41035 9 3PZ 0.55625 10 2 C 1S 1.98628 11 2S 0.40418 12 2PX 0.61134 13 2PY 0.61973 14 2PZ 0.44377 15 3S 0.90414 16 3PX 0.35182 17 3PY 0.30718 18 3PZ 0.55623 19 3 C 1S 1.98628 20 2S 0.40416 21 2PX 0.60455 22 2PY 0.62641 23 2PZ 0.44374 24 3S 0.90426 25 3PX 0.38824 26 3PY 0.27087 27 3PZ 0.55626 28 4 C 1S 1.98628 29 2S 0.40415 30 2PX 0.63042 31 2PY 0.60048 32 2PZ 0.44373 33 3S 0.90430 34 3PX 0.24873 35 3PY 0.41042 36 3PZ 0.55627 37 5 C 1S 1.98628 38 2S 0.40417 39 2PX 0.61142 40 2PY 0.61957 41 2PZ 0.44377 42 3S 0.90419 43 3PX 0.35174 44 3PY 0.30730 45 3PZ 0.55624 46 6 C 1S 1.98628 47 2S 0.40417 48 2PX 0.60472 49 2PY 0.62633 50 2PZ 0.44375 51 3S 0.90420 52 3PX 0.38808 53 3PY 0.27097 54 3PZ 0.55624 55 7 H 1S 0.47291 56 2S 0.34236 57 8 H 1S 0.47289 58 2S 0.34238 59 9 H 1S 0.47287 60 2S 0.34239 61 10 H 1S 0.47287 62 2S 0.34240 63 11 H 1S 0.47284 64 2S 0.34244 65 12 H 1S 0.47291 66 2S 0.34235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.140964 0.458776 -0.083928 -0.022421 -0.083946 0.458918 2 C 0.458776 5.140913 0.458901 -0.083938 -0.022414 -0.083947 3 C -0.083928 0.458901 5.140979 0.458759 -0.083921 -0.022420 4 C -0.022421 -0.083938 0.458759 5.140940 0.458944 -0.083929 5 C -0.083946 -0.022414 -0.083921 0.458944 5.140891 0.458742 6 C 0.458918 -0.083947 -0.022420 -0.083929 0.458742 5.140996 7 H 0.387908 -0.039419 0.003759 -0.000166 0.003761 -0.039437 8 H -0.039440 0.387890 -0.039437 0.003759 -0.000166 0.003761 9 H 0.003759 -0.039436 0.387895 -0.039402 0.003757 -0.000166 10 H -0.000166 0.003759 -0.039423 0.387886 -0.039410 0.003758 11 H 0.003760 -0.000166 0.003758 -0.039423 0.387875 -0.039437 12 H -0.039429 0.003760 -0.000166 0.003759 -0.039429 0.387909 7 8 9 10 11 12 1 C 0.387908 -0.039440 0.003759 -0.000166 0.003760 -0.039429 2 C -0.039419 0.387890 -0.039436 0.003759 -0.000166 0.003760 3 C 0.003759 -0.039437 0.387895 -0.039423 0.003758 -0.000166 4 C -0.000166 0.003759 -0.039402 0.387886 -0.039423 0.003759 5 C 0.003761 -0.000166 0.003757 -0.039410 0.387875 -0.039429 6 C -0.039437 0.003761 -0.000166 0.003758 -0.039437 0.387909 7 H 0.506368 -0.003706 -0.000050 0.000002 -0.000050 -0.003707 8 H -0.003706 0.506414 -0.003707 -0.000050 0.000002 -0.000050 9 H -0.000050 -0.003707 0.506364 -0.003700 -0.000049 0.000002 10 H 0.000002 -0.000050 -0.003700 0.506367 -0.003704 -0.000050 11 H -0.000050 0.000002 -0.000049 -0.003704 0.506423 -0.003706 12 H -0.003707 -0.000050 0.000002 -0.000050 -0.003706 0.506364 Mulliken charges: 1 1 C -0.184757 2 C -0.184678 3 C -0.184756 4 C -0.184769 5 C -0.184683 6 C -0.184747 7 H 0.184736 8 H 0.184729 9 H 0.184734 10 H 0.184731 11 H 0.184718 12 H 0.184741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000021 2 C 0.000051 3 C -0.000022 4 C -0.000038 5 C 0.000035 6 C -0.000005 Electronic spatial extent (au): = 459.7039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0008 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2421 YY= -31.2426 ZZ= -39.9734 XY= 0.0010 XZ= 0.0018 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9106 YY= 2.9101 ZZ= -5.8206 XY= 0.0010 XZ= 0.0018 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= -0.0029 ZZZ= 0.0010 XYY= 0.0043 XXY= 0.0019 XXZ= 0.0039 XZZ= -0.0002 YZZ= -0.0010 YYZ= 0.0030 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.7778 YYYY= -262.7663 ZZZZ= -41.5300 XXXY= 0.0041 XXXZ= 0.0095 YYYX= 0.0064 YYYZ= 0.0029 ZZZX= 0.0019 ZZZY= -0.0001 XXYY= -87.5925 XXZZ= -61.5711 YYZZ= -61.5691 XXYZ= -0.0033 YYXZ= 0.0049 ZZXY= 0.0002 N-N= 2.030307482098D+02 E-N=-9.403385640877D+02 KE= 2.288319865527D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.129956 15.810665 2 O -10.129313 15.799174 3 O -10.129306 15.799160 4 O -10.128176 15.808701 5 O -10.128168 15.808701 6 O -10.127113 15.816628 7 O -0.857197 1.475063 8 O -0.746169 1.605113 9 O -0.746134 1.604953 10 O -0.603295 1.464627 11 O -0.603252 1.464460 12 O -0.526065 0.929953 13 O -0.455705 1.282296 14 O -0.454008 1.456527 15 O -0.424534 1.193601 16 O -0.424519 1.193603 17 O -0.367564 0.933129 18 O -0.344822 1.368535 19 O -0.344747 1.368509 20 O -0.251903 1.116325 21 O -0.251868 1.116271 22 V 0.005408 1.374730 23 V 0.005461 1.374727 24 V 0.100463 0.981559 25 V 0.158901 1.072111 26 V 0.158924 1.072067 27 V 0.166490 1.685314 28 V 0.203375 1.435371 29 V 0.203393 1.435332 30 V 0.207535 1.355061 31 V 0.324071 1.751792 32 V 0.324143 1.751811 33 V 0.339306 1.672394 34 V 0.339390 1.672157 35 V 0.578851 3.187296 36 V 0.580161 2.125740 37 V 0.665291 1.937900 38 V 0.694998 2.488748 39 V 0.695508 1.956080 40 V 0.738813 2.752235 41 V 0.738920 2.752577 42 V 0.786625 2.568180 43 V 0.786628 2.568295 44 V 0.802865 2.802115 45 V 0.802920 2.802400 46 V 0.831972 2.620846 47 V 0.831983 2.620935 48 V 0.879324 2.449233 49 V 0.905940 2.576407 50 V 0.962044 3.302045 51 V 0.997914 3.075325 52 V 0.997938 3.075318 53 V 1.104649 3.102884 54 V 1.104690 3.103268 55 V 1.109685 3.257672 56 V 1.305969 2.606641 57 V 1.306033 2.606639 58 V 1.318114 3.102990 59 V 1.452907 2.622470 60 V 1.468007 2.709974 61 V 1.468064 2.710089 62 V 1.545333 3.202339 63 V 1.545374 3.202655 64 V 1.888122 3.329885 65 V 1.888230 3.330122 66 V 2.469636 3.597959 Total kinetic energy from orbitals= 2.288319865527D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005989861 -0.010544271 -0.000017174 2 6 0.005957888 -0.010604013 0.000132862 3 6 0.012076416 0.000362615 -0.000055443 4 6 0.006328184 0.010286973 0.000035892 5 6 -0.006225631 0.010463789 0.000011471 6 6 -0.012118901 0.000105538 -0.000058557 7 1 0.005074344 0.008771548 0.000001193 8 1 -0.005050239 0.008802462 -0.000049505 9 1 -0.010180042 -0.000013840 -0.000007205 10 1 -0.005126277 -0.008795582 -0.000017343 11 1 0.005125260 -0.008838001 0.000016465 12 1 0.010128859 0.000002780 0.000007345 ------------------------------------------------------------------- Cartesian Forces: Max 0.012118901 RMS 0.006459106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010216579 RMS 0.003450782 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-1.87805840D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00871256 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00194 0.00000 0.00418 0.00418 2.64065 R2 2.63584 0.00203 0.00000 0.00437 0.00437 2.64021 R3 2.07796 -0.01013 0.00000 -0.02988 -0.02988 2.04808 R4 2.63562 0.00210 0.00000 0.00449 0.00449 2.64011 R5 2.07805 -0.01015 0.00000 -0.02993 -0.02993 2.04812 R6 2.63697 0.00171 0.00000 0.00365 0.00365 2.64062 R7 2.07809 -0.01018 0.00000 -0.03002 -0.03002 2.04807 R8 2.63584 0.00206 0.00000 0.00440 0.00440 2.64024 R9 2.07809 -0.01018 0.00000 -0.03003 -0.03003 2.04807 R10 2.63643 0.00190 0.00000 0.00409 0.00409 2.64051 R11 2.07825 -0.01022 0.00000 -0.03014 -0.03014 2.04811 R12 2.07795 -0.01013 0.00000 -0.02987 -0.02987 2.04808 A1 2.09437 -0.00003 0.00000 -0.00007 -0.00007 2.09430 A2 2.09435 0.00001 0.00000 0.00002 0.00002 2.09436 A3 2.09447 0.00002 0.00000 0.00005 0.00005 2.09452 A4 2.09455 0.00001 0.00000 0.00004 0.00004 2.09459 A5 2.09406 0.00002 0.00000 0.00009 0.00009 2.09415 A6 2.09458 -0.00002 0.00000 -0.00013 -0.00013 2.09445 A7 2.09429 0.00001 0.00000 0.00001 0.00001 2.09430 A8 2.09462 -0.00002 0.00000 -0.00013 -0.00013 2.09449 A9 2.09427 0.00002 0.00000 0.00012 0.00012 2.09440 A10 2.09429 0.00001 0.00000 0.00000 0.00000 2.09429 A11 2.09407 0.00003 0.00000 0.00020 0.00020 2.09427 A12 2.09483 -0.00004 0.00000 -0.00020 -0.00020 2.09463 A13 2.09448 0.00003 0.00000 0.00012 0.00012 2.09460 A14 2.09459 -0.00004 0.00000 -0.00021 -0.00021 2.09438 A15 2.09411 0.00001 0.00000 0.00009 0.00009 2.09421 A16 2.09440 -0.00003 0.00000 -0.00010 -0.00010 2.09430 A17 2.09453 0.00003 0.00000 0.00012 0.00012 2.09466 A18 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09423 D1 0.00056 -0.00002 0.00000 -0.00073 -0.00073 -0.00016 D2 3.14078 0.00002 0.00000 0.00087 0.00087 -3.14154 D3 -3.14112 -0.00002 0.00000 -0.00068 -0.00068 3.14138 D4 -0.00091 0.00002 0.00000 0.00092 0.00092 0.00001 D5 0.00026 -0.00001 0.00000 -0.00035 -0.00035 -0.00009 D6 3.14140 0.00001 0.00000 0.00027 0.00027 -3.14151 D7 -3.14124 -0.00001 0.00000 -0.00040 -0.00040 3.14154 D8 -0.00010 0.00001 0.00000 0.00023 0.00023 0.00013 D9 -0.00099 0.00003 0.00000 0.00129 0.00129 0.00030 D10 3.14093 0.00002 0.00000 0.00083 0.00083 -3.14143 D11 -3.14120 -0.00001 0.00000 -0.00031 -0.00031 -3.14151 D12 0.00072 -0.00002 0.00000 -0.00077 -0.00077 -0.00006 D13 0.00060 -0.00002 0.00000 -0.00077 -0.00077 -0.00017 D14 -3.14153 0.00000 0.00000 -0.00020 -0.00020 3.14145 D15 -3.14132 -0.00001 0.00000 -0.00030 -0.00030 3.14156 D16 -0.00026 0.00001 0.00000 0.00026 0.00026 -0.00001 D17 0.00023 -0.00001 0.00000 -0.00031 -0.00031 -0.00009 D18 -3.14158 0.00000 0.00000 0.00012 0.00012 -3.14147 D19 -3.14083 -0.00002 0.00000 -0.00088 -0.00088 3.14148 D20 0.00054 -0.00001 0.00000 -0.00044 -0.00044 0.00010 D21 -0.00066 0.00002 0.00000 0.00087 0.00087 0.00022 D22 3.14138 0.00001 0.00000 0.00025 0.00025 -3.14155 D23 3.14116 0.00001 0.00000 0.00044 0.00044 -3.14159 D24 0.00001 0.00000 0.00000 -0.00018 -0.00018 -0.00017 Item Value Threshold Converged? Maximum Force 0.010217 0.000450 NO RMS Force 0.003451 0.000300 NO Maximum Displacement 0.025835 0.001800 NO RMS Displacement 0.008713 0.001200 NO Predicted change in Energy=-9.442007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395222 -0.367966 0.000929 2 6 0 3.792595 -0.367876 0.001471 3 6 0 4.491294 0.841946 0.000748 4 6 0 3.792656 2.052117 -0.000158 5 6 0 2.395500 2.052020 -0.000549 6 6 0 1.696691 0.842014 -0.000136 7 1 0 1.853412 -1.306614 0.001295 8 1 0 4.334336 -1.306587 0.002247 9 1 0 5.575086 0.841908 0.001017 10 1 0 4.334705 2.990619 -0.000585 11 1 0 1.853542 2.990597 -0.001370 12 1 0 0.612891 0.842331 -0.000476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397373 0.000000 3 C 2.420208 1.397087 0.000000 4 C 2.794570 2.419994 1.397358 0.000000 5 C 2.419986 2.794240 2.420048 1.397156 0.000000 6 C 1.397140 2.420052 2.794604 2.420210 1.397300 7 H 1.083798 2.154451 3.402166 3.878368 3.402100 8 H 2.154338 1.083818 2.154259 3.402104 3.878057 9 H 3.402254 2.154264 1.083792 2.154452 3.402079 10 H 3.878362 3.401967 2.154371 1.083791 2.154410 11 H 3.401965 3.878051 3.402123 2.154277 1.083811 12 H 2.154420 3.402223 3.878403 3.402129 2.154307 6 7 8 9 10 6 C 0.000000 7 H 2.154337 0.000000 8 H 3.402009 2.480924 0.000000 9 H 3.878395 4.297325 2.481027 0.000000 10 H 3.402296 4.962159 4.297207 2.481029 0.000000 11 H 2.154301 4.297212 4.961869 4.297297 2.481163 12 H 1.083799 2.481302 4.297325 4.962195 4.297329 11 12 11 H 0.000000 12 H 2.480778 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066008 -0.903343 -0.000003 2 6 0 0.249478 -1.374667 0.000091 3 6 0 1.315356 -0.471475 -0.000080 4 6 0 1.065928 0.903441 0.000014 5 6 0 -0.249356 1.374685 0.000071 6 6 0 -1.315400 0.471359 -0.000068 7 1 0 -1.892713 -1.604184 -0.000066 8 1 0 0.442784 -2.441107 0.000092 9 1 0 2.335601 -0.837132 -0.000158 10 1 0 1.892808 1.604065 0.000015 11 1 0 -0.442912 2.441073 0.000025 12 1 0 -2.335558 0.837281 -0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6857848 5.6847468 2.8426329 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2008460018 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= 66 RedAO= T EigKep= 1.80D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "benzene5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.932185 0.000000 0.000000 0.361981 Ang= 42.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3363890. 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) = -230.975749743 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265904 0.000106165 0.000001123 2 6 -0.000154481 -0.000012545 -0.000024601 3 6 -0.000151894 0.000117603 0.000021285 4 6 -0.000106547 -0.000207669 -0.000003913 5 6 -0.000002479 -0.000078039 -0.000017825 6 6 0.000146957 0.000068008 0.000018176 7 1 -0.000111274 -0.000182360 0.000003489 8 1 0.000105650 -0.000173294 0.000001906 9 1 0.000217639 0.000006087 0.000001084 10 1 0.000096349 0.000196122 -0.000001354 11 1 -0.000093636 0.000185592 0.000005383 12 1 -0.000212187 -0.000025670 -0.000004754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265904 RMS 0.000118130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218020 RMS 0.000079774 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.40D-04 DEPred=-9.44D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 5.0454D-01 2.2264D-01 Trust test= 9.96D-01 RLast= 7.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21999 0.22000 0.22000 0.33710 0.33718 Eigenvalues --- 0.33719 0.33723 0.33726 0.34635 0.42118 Eigenvalues --- 0.42134 0.46352 0.46450 0.46463 0.46471 RFO step: Lambda=-3.06976754D-07 EMin= 2.15190231D-02 Quartic linear search produced a step of -0.01800. Iteration 1 RMS(Cart)= 0.00029295 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64065 -0.00005 -0.00008 -0.00002 -0.00009 2.64056 R2 2.64021 0.00015 -0.00008 0.00040 0.00032 2.64054 R3 2.04808 0.00021 0.00054 0.00004 0.00058 2.04866 R4 2.64011 0.00013 -0.00008 0.00036 0.00028 2.64040 R5 2.04812 0.00020 0.00054 0.00001 0.00055 2.04867 R6 2.64062 0.00005 -0.00007 0.00018 0.00012 2.64074 R7 2.04807 0.00022 0.00054 0.00005 0.00059 2.04866 R8 2.64024 0.00005 -0.00008 0.00019 0.00011 2.64036 R9 2.04807 0.00022 0.00054 0.00005 0.00059 2.04866 R10 2.64051 0.00004 -0.00007 0.00016 0.00008 2.64060 R11 2.04811 0.00021 0.00054 0.00002 0.00056 2.04867 R12 2.04808 0.00021 0.00054 0.00004 0.00058 2.04866 A1 2.09430 0.00005 0.00000 0.00022 0.00022 2.09452 A2 2.09436 -0.00001 0.00000 0.00000 0.00000 2.09437 A3 2.09452 -0.00004 0.00000 -0.00022 -0.00022 2.09430 A4 2.09459 -0.00007 0.00000 -0.00029 -0.00029 2.09429 A5 2.09415 0.00002 0.00000 0.00010 0.00010 2.09425 A6 2.09445 0.00004 0.00000 0.00019 0.00020 2.09464 A7 2.09430 0.00002 0.00000 0.00007 0.00007 2.09437 A8 2.09449 -0.00002 0.00000 -0.00008 -0.00008 2.09441 A9 2.09440 0.00000 0.00000 0.00001 0.00000 2.09440 A10 2.09429 0.00005 0.00000 0.00022 0.00022 2.09452 A11 2.09427 -0.00002 0.00000 -0.00009 -0.00010 2.09417 A12 2.09463 -0.00003 0.00000 -0.00013 -0.00012 2.09450 A13 2.09460 -0.00007 0.00000 -0.00030 -0.00030 2.09429 A14 2.09438 0.00001 0.00000 -0.00001 0.00000 2.09438 A15 2.09421 0.00006 0.00000 0.00031 0.00030 2.09451 A16 2.09430 0.00002 0.00000 0.00008 0.00008 2.09438 A17 2.09466 -0.00002 0.00000 -0.00012 -0.00012 2.09453 A18 2.09423 0.00000 0.00000 0.00004 0.00004 2.09428 D1 -0.00016 0.00001 0.00001 0.00021 0.00022 0.00006 D2 -3.14154 0.00000 -0.00002 -0.00005 -0.00006 3.14158 D3 3.14138 0.00001 0.00001 0.00025 0.00026 -3.14154 D4 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 D5 -0.00009 0.00000 0.00001 0.00011 0.00011 0.00002 D6 -3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14158 D7 3.14154 0.00000 0.00001 0.00007 0.00008 -3.14156 D8 0.00013 0.00000 0.00000 -0.00013 -0.00014 -0.00001 D9 0.00030 -0.00001 -0.00002 -0.00037 -0.00040 -0.00010 D10 -3.14143 0.00000 -0.00001 -0.00017 -0.00019 3.14157 D11 -3.14151 0.00000 0.00001 -0.00011 -0.00011 3.14156 D12 -0.00006 0.00000 0.00001 0.00009 0.00010 0.00004 D13 -0.00017 0.00001 0.00001 0.00022 0.00023 0.00006 D14 3.14145 0.00000 0.00000 0.00018 0.00019 -3.14155 D15 3.14156 0.00000 0.00001 0.00002 0.00002 3.14158 D16 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D17 -0.00009 0.00000 0.00001 0.00010 0.00010 0.00002 D18 -3.14147 0.00000 0.00000 -0.00016 -0.00016 3.14156 D19 3.14148 0.00000 0.00002 0.00013 0.00015 -3.14156 D20 0.00010 0.00000 0.00001 -0.00012 -0.00011 -0.00002 D21 0.00022 -0.00001 -0.00002 -0.00026 -0.00028 -0.00006 D22 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14157 D23 -3.14159 0.00000 -0.00001 -0.00001 -0.00001 3.14158 D24 -0.00017 0.00000 0.00000 0.00020 0.00020 0.00003 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.001064 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-5.022067D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3971 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0838 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3971 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0838 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3974 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0838 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3972 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0838 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0838 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0838 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9982 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0072 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.011 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 119.986 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0029 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9945 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0053 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0001 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9941 -DE/DX = 0.0001 ! ! A11 A(3,4,10) 119.9926 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0133 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0115 -DE/DX = -0.0001 ! ! A14 A(4,5,11) 119.9992 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9892 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 119.9943 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.015 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9908 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0094 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.003 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0119 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0052 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0049 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0027 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0074 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0169 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0092 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0045 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0033 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0098 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0082 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.998 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0004 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0049 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0072 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0065 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0056 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0124 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0023 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0003 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395222 -0.367966 0.000929 2 6 0 3.792595 -0.367876 0.001471 3 6 0 4.491294 0.841946 0.000748 4 6 0 3.792656 2.052117 -0.000158 5 6 0 2.395500 2.052020 -0.000549 6 6 0 1.696691 0.842014 -0.000136 7 1 0 1.853412 -1.306614 0.001295 8 1 0 4.334336 -1.306587 0.002247 9 1 0 5.575086 0.841908 0.001017 10 1 0 4.334705 2.990619 -0.000585 11 1 0 1.853542 2.990597 -0.001370 12 1 0 0.612891 0.842331 -0.000476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397373 0.000000 3 C 2.420208 1.397087 0.000000 4 C 2.794570 2.419994 1.397358 0.000000 5 C 2.419986 2.794240 2.420048 1.397156 0.000000 6 C 1.397140 2.420052 2.794604 2.420210 1.397300 7 H 1.083798 2.154451 3.402166 3.878368 3.402100 8 H 2.154338 1.083818 2.154259 3.402104 3.878057 9 H 3.402254 2.154264 1.083792 2.154452 3.402079 10 H 3.878362 3.401967 2.154371 1.083791 2.154410 11 H 3.401965 3.878051 3.402123 2.154277 1.083811 12 H 2.154420 3.402223 3.878403 3.402129 2.154307 6 7 8 9 10 6 C 0.000000 7 H 2.154337 0.000000 8 H 3.402009 2.480924 0.000000 9 H 3.878395 4.297325 2.481027 0.000000 10 H 3.402296 4.962159 4.297207 2.481029 0.000000 11 H 2.154301 4.297212 4.961869 4.297297 2.481163 12 H 1.083799 2.481302 4.297325 4.962195 4.297329 11 12 11 H 0.000000 12 H 2.480778 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066008 -0.903343 -0.000003 2 6 0 0.249478 -1.374667 0.000091 3 6 0 1.315356 -0.471475 -0.000080 4 6 0 1.065928 0.903441 0.000014 5 6 0 -0.249356 1.374685 0.000071 6 6 0 -1.315400 0.471359 -0.000068 7 1 0 -1.892713 -1.604184 -0.000066 8 1 0 0.442784 -2.441107 0.000092 9 1 0 2.335601 -0.837132 -0.000158 10 1 0 1.892808 1.604065 0.000015 11 1 0 -0.442912 2.441073 0.000025 12 1 0 -2.335558 0.837281 -0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6857848 5.6847468 2.8426329 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12827 -10.12762 -10.12762 -10.12649 -10.12648 Alpha occ. eigenvalues -- -10.12544 -0.85554 -0.74625 -0.74623 -0.60485 Alpha occ. eigenvalues -- -0.60483 -0.52844 -0.46073 -0.45272 -0.42620 Alpha occ. eigenvalues -- -0.42616 -0.36621 -0.34620 -0.34615 -0.25108 Alpha occ. eigenvalues -- -0.25106 Alpha virt. eigenvalues -- 0.00527 0.00529 0.10665 0.16443 0.16445 Alpha virt. eigenvalues -- 0.16557 0.20665 0.20667 0.21275 0.32463 Alpha virt. eigenvalues -- 0.32466 0.33722 0.33727 0.57701 0.57770 Alpha virt. eigenvalues -- 0.66719 0.68937 0.69599 0.73897 0.73900 Alpha virt. eigenvalues -- 0.78734 0.78735 0.80479 0.80482 0.83246 Alpha virt. eigenvalues -- 0.83247 0.88426 0.90640 0.97158 1.01041 Alpha virt. eigenvalues -- 1.01044 1.10916 1.11546 1.11551 1.30074 Alpha virt. eigenvalues -- 1.30082 1.32899 1.45214 1.46569 1.46576 Alpha virt. eigenvalues -- 1.54651 1.54663 1.89021 1.89026 2.47451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.12827 -10.12762 -10.12762 -10.12649 -10.12648 1 1 C 1S 0.40454 0.55408 -0.13272 0.55352 -0.12932 2 2S 0.04979 0.06370 -0.01525 0.05940 -0.01387 3 2PX 0.00108 0.00126 -0.00066 0.00077 0.00132 4 2PY 0.00092 0.00124 0.00013 -0.00002 -0.00177 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.09355 -0.06458 0.01543 -0.03454 0.00801 7 3PX -0.03193 -0.01181 0.00969 -0.00345 -0.00752 8 3PY -0.02710 -0.01317 -0.00497 0.00081 0.00958 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.40226 -0.16133 0.54531 0.16550 -0.54525 11 2S -0.04954 -0.01856 0.06271 0.01778 -0.05853 12 2PX 0.00025 0.00061 -0.00016 0.00210 0.00075 13 2PY -0.00140 -0.00042 0.00174 0.00056 -0.00045 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.09340 0.01884 -0.06366 -0.01048 0.03422 16 3PX -0.00748 -0.01067 0.00018 -0.01165 -0.00395 17 3PY 0.04118 0.00327 -0.01755 -0.00285 0.00151 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.40280 -0.39118 -0.41357 -0.39000 -0.41464 20 2S 0.04960 -0.04499 -0.04755 -0.04187 -0.04450 21 2PX -0.00133 0.00105 0.00137 0.00094 -0.00011 22 2PY 0.00048 -0.00079 -0.00009 0.00141 -0.00160 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.09341 0.04572 0.04823 0.02454 0.02588 25 3PX 0.03940 -0.00918 -0.01473 -0.00459 0.00139 26 3PY -0.01414 0.01126 -0.00228 -0.00804 0.00859 27 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.40378 0.55443 -0.13291 -0.55337 0.12926 29 2S -0.04970 0.06375 -0.01528 -0.05939 0.01386 30 2PX 0.00108 -0.00127 0.00066 0.00078 0.00132 31 2PY 0.00092 -0.00124 -0.00013 -0.00002 -0.00177 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.09346 -0.06470 0.01549 0.03455 -0.00800 34 3PX -0.03192 0.01186 -0.00971 -0.00346 -0.00752 35 3PY -0.02707 0.01320 0.00495 0.00081 0.00958 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.40177 -0.16207 0.54510 -0.16503 0.54551 38 2S 0.04949 -0.01865 0.06269 -0.01772 0.05856 39 2PX 0.00026 -0.00061 0.00016 0.00210 0.00075 40 2PY -0.00139 0.00042 -0.00174 0.00056 -0.00045 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.09335 0.01899 -0.06367 0.01044 -0.03426 43 3PX -0.00749 0.01068 -0.00019 -0.01165 -0.00395 44 3PY 0.04117 -0.00333 0.01756 -0.00284 0.00153 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.40319 -0.39063 -0.41412 0.39038 0.41412 47 2S -0.04964 -0.04493 -0.04761 0.04191 0.04444 48 2PX -0.00133 -0.00104 -0.00137 0.00094 -0.00011 49 2PY 0.00048 0.00080 0.00009 0.00141 -0.00160 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.09346 0.04561 0.04829 -0.02455 -0.02584 52 3PX 0.03940 0.00913 0.01474 -0.00458 0.00140 53 3PY -0.01417 -0.01125 0.00226 -0.00804 0.00859 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.00183 -0.00126 0.00030 -0.00154 0.00036 56 2S -0.00397 0.00269 -0.00065 0.00623 -0.00146 57 8 H 1S 0.00183 0.00037 -0.00124 -0.00046 0.00152 58 2S 0.00399 -0.00078 0.00263 0.00184 -0.00611 59 9 H 1S -0.00183 0.00089 0.00094 0.00108 0.00115 60 2S -0.00399 -0.00188 -0.00200 -0.00437 -0.00467 61 10 H 1S 0.00183 -0.00127 0.00030 0.00154 -0.00036 62 2S 0.00398 0.00268 -0.00064 -0.00623 0.00146 63 11 H 1S -0.00183 0.00037 -0.00124 0.00046 -0.00152 64 2S -0.00400 -0.00077 0.00263 -0.00184 0.00611 65 12 H 1S 0.00183 0.00089 0.00095 -0.00109 -0.00115 66 2S 0.00399 -0.00188 -0.00201 0.00437 0.00466 6 7 8 9 10 O O O O O Eigenvalues -- -10.12544 -0.85554 -0.74625 -0.74623 -0.60485 1 1 C 1S 0.40117 -0.09820 -0.07302 0.11750 -0.10726 2 2S 0.04031 0.10754 0.07788 -0.12531 0.11166 3 2PX -0.00114 0.04655 -0.04650 -0.05164 -0.02167 4 2PY -0.00097 0.03949 0.07559 0.02759 -0.06010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01572 0.18201 0.17065 -0.27463 0.33367 7 3PX 0.00271 0.01025 -0.00212 -0.00773 0.00080 8 3PY 0.00228 0.00869 0.00832 -0.00027 -0.01431 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.40303 -0.09820 0.06529 0.12196 0.03743 11 2S 0.04052 0.10755 -0.06964 -0.13006 -0.03897 12 2PX 0.00026 -0.01086 -0.08749 0.05188 -0.17484 13 2PY -0.00147 0.06007 -0.02805 -0.01331 -0.01208 14 2PZ 0.00000 -0.00001 0.00001 0.00001 0.00001 15 3S -0.01592 0.18203 -0.15258 -0.28504 -0.11643 16 3PX -0.00061 -0.00240 -0.00728 0.00533 -0.06211 17 3PY 0.00344 0.01323 -0.00474 -0.00542 -0.00820 18 3PZ 0.00000 -0.00001 0.00001 0.00001 0.00001 19 3 C 1S 0.40247 -0.09820 0.13827 0.00449 0.06979 20 2S 0.04046 0.10755 -0.14745 -0.00479 -0.07265 21 2PX 0.00141 -0.05748 0.02278 0.03560 0.01411 22 2PY -0.00050 0.02057 -0.01163 0.09688 0.14617 23 2PZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 24 3S -0.01586 0.18204 -0.32316 -0.01049 -0.21710 25 3PX -0.00331 -0.01268 0.00664 0.00329 0.01197 26 3PY 0.00117 0.00454 -0.00267 0.00848 0.05004 27 3PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 28 4 C 1S 0.40162 -0.09820 0.07298 -0.11753 -0.10726 29 2S 0.04036 0.10754 -0.07782 0.12534 0.11165 30 2PX 0.00114 -0.04658 -0.04647 -0.05170 0.02169 31 2PY 0.00097 -0.03946 0.07554 0.02765 0.06007 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.01575 0.18201 -0.17056 0.27469 0.33365 34 3PX -0.00271 -0.01025 -0.00212 -0.00773 -0.00079 35 3PY -0.00228 -0.00869 0.00832 -0.00026 0.01429 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.40335 -0.09821 -0.06525 -0.12198 0.03746 38 2S 0.04056 0.10755 0.06958 0.13009 -0.03900 39 2PX -0.00027 0.01091 -0.08744 0.05197 0.17486 40 2PY 0.00147 -0.06006 -0.02802 -0.01330 0.01204 41 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00001 42 3S -0.01595 0.18203 0.15249 0.28510 -0.11654 43 3PX 0.00062 0.00240 -0.00728 0.00534 0.06212 44 3PY -0.00344 -0.01323 -0.00474 -0.00542 0.00819 45 3PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00001 46 6 C 1S 0.40222 -0.09820 -0.13827 -0.00444 0.06981 47 2S 0.04043 0.10755 0.14746 0.00473 -0.07267 48 2PX -0.00141 0.05747 0.02275 0.03558 -0.01408 49 2PY 0.00050 -0.02061 -0.01173 0.09689 -0.14620 50 2PZ 0.00000 0.00001 0.00001 0.00000 -0.00001 51 3S -0.01583 0.18205 0.32316 0.01038 -0.21719 52 3PX 0.00331 0.01268 0.00664 0.00329 -0.01196 53 3PY -0.00117 -0.00454 -0.00268 0.00847 -0.05006 54 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 55 7 H 1S -0.00151 0.03343 0.03833 -0.06170 0.10400 56 2S 0.00742 -0.00354 0.00728 -0.01174 0.05185 57 8 H 1S -0.00151 0.03344 -0.03428 -0.06405 -0.03627 58 2S 0.00743 -0.00353 -0.00652 -0.01218 -0.01808 59 9 H 1S -0.00151 0.03344 -0.07260 -0.00236 -0.06766 60 2S 0.00743 -0.00353 -0.01381 -0.00045 -0.03373 61 10 H 1S -0.00151 0.03343 -0.03832 0.06171 0.10399 62 2S 0.00743 -0.00354 -0.00729 0.01173 0.05185 63 11 H 1S -0.00152 0.03344 0.03426 0.06405 -0.03634 64 2S 0.00744 -0.00354 0.00652 0.01218 -0.01812 65 12 H 1S -0.00151 0.03344 0.07260 0.00234 -0.06772 66 2S 0.00743 -0.00353 0.01381 0.00045 -0.03377 11 12 13 14 15 O O O O O Eigenvalues -- -0.60483 -0.52844 -0.46073 -0.45272 -0.42620 1 1 C 1S 0.01867 0.01255 0.06349 0.00007 -0.01711 2 2S -0.01943 -0.00941 -0.06292 -0.00007 0.02066 3 2PX 0.12552 0.13195 0.08669 -0.16047 0.11802 4 2PY -0.13318 0.11191 0.07309 0.18934 0.16586 5 2PZ 0.00001 0.00001 0.00001 -0.00003 0.00001 6 3S -0.05805 -0.05897 -0.26827 -0.00033 0.06094 7 3PX 0.04360 0.08154 0.03783 -0.08919 0.10107 8 3PY -0.04912 0.06915 0.03185 0.10518 0.08519 9 3PZ 0.00001 0.00000 0.00001 -0.00001 0.00001 10 2 C 1S -0.10223 0.01255 -0.06351 -0.00007 0.00511 11 2S 0.10641 -0.00941 0.06294 0.00008 -0.00617 12 2PX -0.05338 -0.03085 0.01991 0.24426 -0.06027 13 2PY -0.06336 0.17024 -0.11141 0.04414 -0.07096 14 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 15 3S 0.31803 -0.05893 0.26833 0.00028 -0.01817 16 3PX -0.02110 -0.01907 0.00866 0.13570 0.00773 17 3PY -0.01220 0.10523 -0.04856 0.02452 -0.03881 18 3PZ -0.00001 0.00000 0.00001 -0.00001 0.00000 19 3 C 1S 0.08356 0.01254 0.06349 0.00007 0.02225 20 2S -0.08698 -0.00940 -0.06292 -0.00006 -0.02685 21 2PX -0.08079 -0.16287 -0.10665 -0.08392 0.23368 22 2PY -0.09741 0.05838 0.03847 -0.23356 -0.10712 23 2PZ 0.00000 0.00001 0.00002 0.00001 -0.00003 24 3S -0.25995 -0.05890 -0.26829 -0.00032 -0.07932 25 3PX -0.02076 -0.10068 -0.04649 -0.04661 0.16164 26 3PY -0.03796 0.03609 0.01683 -0.12978 -0.05777 27 3PZ 0.00000 0.00001 0.00001 0.00001 -0.00002 28 4 C 1S 0.01870 0.01255 -0.06349 -0.00008 0.01712 29 2S -0.01946 -0.00941 0.06292 0.00009 -0.02066 30 2PX -0.12556 -0.13199 0.08671 -0.16043 0.11800 31 2PY 0.13315 -0.11187 0.07307 0.18936 0.16569 32 2PZ 0.00001 0.00000 0.00001 0.00003 0.00000 33 3S -0.05817 -0.05897 0.26827 0.00032 -0.06102 34 3PX -0.04362 -0.08156 0.03783 -0.08915 0.10105 35 3PY 0.04912 -0.06912 0.03186 0.10521 0.08510 36 3PZ 0.00001 0.00000 0.00000 0.00001 0.00000 37 5 C 1S -0.10222 0.01255 0.06351 0.00006 -0.00513 38 2S 0.10640 -0.00941 -0.06294 -0.00006 0.00618 39 2PX 0.05336 0.03091 0.01993 0.24425 -0.06028 40 2PY 0.06334 -0.17023 -0.11140 0.04419 -0.07077 41 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 42 3S 0.31799 -0.05893 -0.26833 -0.00030 0.01829 43 3PX 0.02108 0.01910 0.00865 0.13569 0.00773 44 3PY 0.01219 -0.10522 -0.04856 0.02457 -0.03871 45 3PZ -0.00001 0.00000 0.00001 0.00001 0.00000 46 6 C 1S 0.08354 0.01254 -0.06349 -0.00008 -0.02225 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-0.13428 16 17 18 19 20 O O O O O Eigenvalues -- -0.42616 -0.36621 -0.34620 -0.34615 -0.25108 1 1 C 1S -0.01585 0.00000 0.00326 -0.00154 0.00000 2 2S 0.01911 0.00000 -0.00641 0.00305 0.00000 3 2PX 0.17373 -0.00003 -0.20142 -0.07317 0.00003 4 2PY 0.07621 0.00001 -0.03693 0.21752 -0.00001 5 2PZ 0.00001 0.19239 -0.00003 -0.00002 -0.13253 6 3S 0.05653 0.00001 -0.00675 0.00311 0.00005 7 3PX 0.09262 -0.00002 -0.15599 -0.03057 0.00004 8 3PY 0.07918 0.00001 -0.04924 0.14752 0.00001 9 3PZ 0.00000 0.16792 -0.00003 -0.00001 -0.13841 10 2 C 1S -0.02272 0.00000 -0.00027 0.00360 0.00000 11 2S 0.02742 0.00000 0.00054 -0.00708 0.00001 12 2PX -0.06259 0.00001 0.22923 0.05298 -0.00001 13 2PY 0.25471 0.00001 0.05691 -0.18976 0.00002 14 2PZ -0.00002 0.19240 -0.00001 0.00002 0.15947 15 3S 0.08094 0.00001 0.00050 -0.00741 -0.00002 16 3PX -0.03112 0.00001 0.14158 0.04089 0.00000 17 3PY 0.17264 0.00001 0.03870 -0.16200 -0.00001 18 3PZ -0.00001 0.16793 -0.00001 0.00002 0.16654 19 3 C 1S -0.00696 0.00000 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0.00001 48 2PX 0.00000 0.00000 -0.00322 -0.00680 0.00018 49 2PY 0.00000 0.00000 -0.00012 -0.00056 0.00023 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00010 0.00000 0.00042 -0.01438 -0.00004 52 3PX 0.00014 0.00000 -0.01355 -0.02264 0.00055 53 3PY 0.00024 0.00000 -0.00088 -0.00188 0.00235 54 3PZ 0.00000 -0.00048 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 -0.00010 -0.00007 57 8 H 1S 0.00000 0.00000 0.00005 0.00000 0.00015 58 2S 0.00012 0.00000 0.00101 0.00000 0.00249 59 9 H 1S -0.00010 0.00000 -0.00338 -0.00098 -0.00287 60 2S -0.00304 0.00000 -0.01491 -0.00441 -0.00801 61 10 H 1S 0.02680 0.00000 0.06361 0.04217 0.03029 62 2S 0.01855 0.00000 0.05214 0.04391 0.03154 63 11 H 1S -0.00008 0.00000 -0.00338 -0.00226 -0.00159 64 2S -0.00250 0.00000 -0.01491 -0.00599 -0.00644 65 12 H 1S 0.00000 0.00000 0.00005 0.00015 0.00000 66 2S 0.00000 0.00000 0.00101 0.00249 -0.00001 36 37 38 39 40 36 3PZ 0.24282 37 5 C 1S 0.00000 2.03541 38 2S 0.00000 0.02305 0.12636 39 2PX 0.00000 0.00000 0.00000 0.33562 40 2PY 0.00000 0.00000 0.00000 0.00000 0.32247 41 2PZ 0.02712 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.07982 0.17310 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.08770 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.11199 45 3PZ 0.07562 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 -0.00014 -0.00059 -0.00044 47 2S 0.00000 -0.00014 0.00213 0.00737 0.00532 48 2PX 0.00000 -0.00061 0.00740 0.01657 0.01870 49 2PY 0.00000 -0.00042 0.00529 0.01969 0.00672 50 2PZ -0.00048 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00322 0.00745 0.02478 0.01884 52 3PX 0.00000 0.00283 0.00881 0.00548 0.01451 53 3PY 0.00000 -0.00035 0.00381 0.01365 -0.00058 54 3PZ -0.00475 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00002 0.00004 0.00008 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00002 0.00008 0.00004 61 10 H 1S 0.00000 0.00000 -0.00002 -0.00015 0.00000 62 2S 0.00000 0.00026 -0.00117 -0.00469 -0.00007 63 11 H 1S 0.00000 -0.00131 0.01179 0.00204 0.06207 64 2S 0.00000 -0.00064 0.00808 0.00142 0.04297 65 12 H 1S 0.00000 0.00000 -0.00002 -0.00014 -0.00001 66 2S 0.00000 0.00026 -0.00117 -0.00450 -0.00026 41 42 43 44 45 41 2PZ 0.24494 42 3S 0.00000 0.69888 43 3PX 0.00000 0.00000 0.09261 44 3PY 0.00000 0.00000 0.00000 0.15114 45 3PZ 0.12860 0.00000 0.00000 0.00000 0.24282 46 6 C 1S 0.00000 0.00322 0.00006 0.00242 0.00000 47 2S 0.00000 0.00745 0.00588 0.00674 0.00000 48 2PX 0.00000 0.02600 0.00324 0.01596 0.00000 49 2PY 0.00000 0.01762 0.01511 -0.00124 0.00000 50 2PZ 0.00843 0.00000 0.00000 0.00000 0.02709 51 3S 0.00000 -0.04757 0.01719 0.01380 0.00000 52 3PX 0.00000 0.01889 -0.00555 0.01425 0.00000 53 3PY 0.00000 0.01212 0.01353 -0.00866 0.00000 54 3PZ 0.02709 0.00000 0.00000 0.00000 0.07556 55 7 H 1S 0.00000 0.00005 0.00005 0.00010 0.00000 56 2S 0.00000 0.00101 0.00078 0.00171 0.00000 57 8 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 58 2S 0.00000 0.00000 -0.00001 -0.00016 0.00000 59 9 H 1S 0.00000 0.00005 0.00011 0.00004 0.00000 60 2S 0.00000 0.00101 0.00167 0.00082 0.00000 61 10 H 1S 0.00000 -0.00338 -0.00388 0.00004 0.00000 62 2S 0.00000 -0.01491 -0.01226 -0.00016 0.00000 63 11 H 1S 0.00000 0.06360 0.00231 0.07016 0.00000 64 2S 0.00000 0.05212 0.00241 0.07305 0.00000 65 12 H 1S 0.00000 -0.00338 -0.00343 -0.00042 0.00000 66 2S 0.00000 -0.01492 -0.01170 -0.00072 0.00000 46 47 48 49 50 46 6 C 1S 2.03541 47 2S 0.02305 0.12636 48 2PX 0.00000 0.00000 0.32362 49 2PY 0.00000 0.00000 0.00000 0.33448 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.24493 51 3S -0.07983 0.17311 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10986 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.08983 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12859 55 7 H 1S 0.00000 -0.00002 -0.00001 -0.00014 0.00000 56 2S 0.00026 -0.00117 -0.00038 -0.00438 0.00000 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00002 0.00002 0.00010 0.00000 59 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 0.00010 0.00002 0.00000 63 11 H 1S 0.00000 -0.00002 -0.00003 -0.00013 0.00000 64 2S 0.00026 -0.00117 -0.00073 -0.00404 0.00000 65 12 H 1S -0.00131 0.01180 0.05680 0.00731 0.00000 66 2S -0.00064 0.00808 0.03932 0.00506 0.00000 51 52 53 54 55 51 3S 0.69893 52 3PX 0.00000 0.14601 53 3PY 0.00000 0.00000 0.09774 54 3PZ 0.00000 0.00000 0.00000 0.24281 55 7 H 1S -0.00338 -0.00008 -0.00377 0.00000 0.19001 56 2S -0.01491 -0.00095 -0.01148 0.00000 0.09488 57 8 H 1S 0.00005 0.00002 0.00013 0.00000 0.00000 58 2S 0.00101 0.00045 0.00203 0.00000 -0.00052 59 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 60 2S 0.00000 -0.00015 -0.00002 0.00000 0.00000 61 10 H 1S 0.00005 0.00012 0.00003 0.00000 0.00000 62 2S 0.00101 0.00206 0.00042 0.00000 0.00000 63 11 H 1S -0.00338 -0.00091 -0.00294 0.00000 0.00000 64 2S -0.01492 -0.00196 -0.01047 0.00000 0.00000 65 12 H 1S 0.06361 0.06421 0.00826 0.00000 0.00000 66 2S 0.05215 0.06685 0.00860 0.00000 -0.00052 56 57 58 59 60 56 2S 0.12499 57 8 H 1S -0.00052 0.19001 58 2S -0.00268 0.09489 0.12501 59 9 H 1S 0.00000 0.00000 -0.00052 0.19001 60 2S -0.00005 -0.00052 -0.00268 0.09488 0.12497 61 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00052 62 2S 0.00000 0.00000 -0.00005 -0.00052 -0.00268 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00005 0.00000 0.00000 0.00000 -0.00005 65 12 H 1S -0.00052 0.00000 0.00000 0.00000 0.00000 66 2S -0.00268 0.00000 -0.00005 0.00000 0.00000 61 62 63 64 65 61 10 H 1S 0.19001 62 2S 0.09488 0.12499 63 11 H 1S 0.00000 -0.00052 0.19001 64 2S -0.00052 -0.00268 0.09489 0.12501 65 12 H 1S 0.00000 0.00000 0.00000 -0.00052 0.19001 66 2S 0.00000 -0.00005 -0.00052 -0.00268 0.09488 66 66 2S 0.12497 Gross orbital populations: 1 1 1 C 1S 1.98629 2 2S 0.40445 3 2PX 0.61545 4 2PY 0.61955 5 2PZ 0.44288 6 3S 0.90363 7 3PX 0.34122 8 3PY 0.31541 9 3PZ 0.55711 10 2 C 1S 1.98629 11 2S 0.40445 12 2PX 0.62898 13 2PY 0.60604 14 2PZ 0.44289 15 3S 0.90358 16 3PX 0.25480 17 3PY 0.40185 18 3PZ 0.55712 19 3 C 1S 1.98629 20 2S 0.40445 21 2PX 0.60807 22 2PY 0.62696 23 2PZ 0.44288 24 3S 0.90363 25 3PX 0.38896 26 3PY 0.26771 27 3PZ 0.55711 28 4 C 1S 1.98629 29 2S 0.40445 30 2PX 0.61553 31 2PY 0.61947 32 2PZ 0.44288 33 3S 0.90363 34 3PX 0.34115 35 3PY 0.31548 36 3PZ 0.55711 37 5 C 1S 1.98629 38 2S 0.40445 39 2PX 0.62900 40 2PY 0.60601 41 2PZ 0.44289 42 3S 0.90358 43 3PX 0.25478 44 3PY 0.40187 45 3PZ 0.55712 46 6 C 1S 1.98629 47 2S 0.40445 48 2PX 0.60802 49 2PY 0.62701 50 2PZ 0.44289 51 3S 0.90363 52 3PX 0.38900 53 3PY 0.26767 54 3PZ 0.55711 55 7 H 1S 0.48011 56 2S 0.33387 57 8 H 1S 0.48011 58 2S 0.33389 59 9 H 1S 0.48011 60 2S 0.33386 61 10 H 1S 0.48011 62 2S 0.33387 63 11 H 1S 0.48011 64 2S 0.33388 65 12 H 1S 0.48011 66 2S 0.33386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139435 0.457921 -0.081456 -0.023124 -0.081511 0.457962 2 C 0.457921 5.139469 0.457990 -0.081510 -0.023131 -0.081501 3 C -0.081456 0.457990 5.139515 0.457881 -0.081501 -0.023114 4 C -0.023124 -0.081510 0.457881 5.139437 0.458000 -0.081455 5 C -0.081511 -0.023131 -0.081501 0.458000 5.139469 0.457911 6 C 0.457962 -0.081501 -0.023114 -0.081455 0.457911 5.139512 7 H 0.390077 -0.040407 0.003833 -0.000168 0.003836 -0.040417 8 H -0.040420 0.390079 -0.040421 0.003836 -0.000168 0.003836 9 H 0.003834 -0.040416 0.390090 -0.040401 0.003834 -0.000168 10 H -0.000168 0.003836 -0.040419 0.390079 -0.040404 0.003833 11 H 0.003837 -0.000168 0.003836 -0.040421 0.390079 -0.040422 12 H -0.040399 0.003834 -0.000168 0.003834 -0.040418 0.390090 7 8 9 10 11 12 1 C 0.390077 -0.040420 0.003834 -0.000168 0.003837 -0.040399 2 C -0.040407 0.390079 -0.040416 0.003836 -0.000168 0.003834 3 C 0.003833 -0.040421 0.390090 -0.040419 0.003836 -0.000168 4 C -0.000168 0.003836 -0.040401 0.390079 -0.040421 0.003834 5 C 0.003836 -0.000168 0.003834 -0.040404 0.390079 -0.040418 6 C -0.040417 0.003836 -0.000168 0.003833 -0.040422 0.390090 7 H 0.504767 -0.003719 -0.000051 0.000002 -0.000051 -0.003718 8 H -0.003719 0.504796 -0.003723 -0.000051 0.000002 -0.000051 9 H -0.000051 -0.003723 0.504741 -0.003718 -0.000051 0.000002 10 H 0.000002 -0.000051 -0.003718 0.504765 -0.003720 -0.000051 11 H -0.000051 0.000002 -0.000051 -0.003720 0.504797 -0.003722 12 H -0.003718 -0.000051 0.000002 -0.000051 -0.003722 0.504741 Mulliken charges: 1 1 C -0.185987 2 C -0.185996 3 C -0.186065 4 C -0.185988 5 C -0.185995 6 C -0.186066 7 H 0.186017 8 H 0.186005 9 H 0.186027 10 H 0.186017 11 H 0.186005 12 H 0.186027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000030 2 C 0.000008 3 C -0.000038 4 C 0.000029 5 C 0.000010 6 C -0.000040 Electronic spatial extent (au): = 458.9078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1867 YY= -31.1889 ZZ= -39.8961 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9038 YY= 2.9017 ZZ= -5.8055 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0026 YYY= -0.0015 ZZZ= -0.0002 XYY= -0.0024 XXY= 0.0016 XXZ= -0.0010 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.1401 YYYY= -262.1205 ZZZZ= -41.4454 XXXY= -0.0021 XXXZ= -0.0007 YYYX= 0.0019 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -87.3723 XXZZ= -61.2257 YYZZ= -61.2186 XXYZ= 0.0009 YYXZ= 0.0004 ZZXY= -0.0001 N-N= 2.032008460018D+02 E-N=-9.407574523057D+02 KE= 2.289255858482D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.128269 15.810568 2 O -10.127625 15.798854 3 O -10.127619 15.798854 4 O -10.126489 15.808311 5 O -10.126483 15.808313 6 O -10.125436 15.816320 7 O -0.855536 1.473513 8 O -0.746253 1.598882 9 O -0.746227 1.598850 10 O -0.604854 1.461241 11 O -0.604829 1.461195 12 O -0.528443 0.938112 13 O -0.460728 1.295931 14 O -0.452722 1.452799 15 O -0.426202 1.207259 16 O -0.426159 1.207349 17 O -0.366214 0.932099 18 O -0.346197 1.382471 19 O -0.346152 1.382479 20 O -0.251078 1.114689 21 O -0.251058 1.114704 22 V 0.005269 1.373074 23 V 0.005292 1.373085 24 V 0.106653 0.976586 25 V 0.164434 1.062487 26 V 0.164446 1.062508 27 V 0.165570 1.683089 28 V 0.206654 1.434255 29 V 0.206669 1.434218 30 V 0.212751 1.337842 31 V 0.324635 1.739104 32 V 0.324661 1.739073 33 V 0.337225 1.671789 34 V 0.337271 1.671631 35 V 0.577006 3.204720 36 V 0.577698 2.124947 37 V 0.667190 1.943734 38 V 0.689373 1.940038 39 V 0.695991 2.491010 40 V 0.738969 2.753876 41 V 0.739000 2.754062 42 V 0.787337 2.570115 43 V 0.787350 2.570126 44 V 0.804788 2.808554 45 V 0.804822 2.808636 46 V 0.832463 2.621360 47 V 0.832471 2.621375 48 V 0.884256 2.462620 49 V 0.906398 2.576508 50 V 0.971579 3.309670 51 V 1.010413 3.106143 52 V 1.010440 3.106249 53 V 1.109161 3.248631 54 V 1.115457 3.124169 55 V 1.115513 3.124339 56 V 1.300735 2.596764 57 V 1.300818 2.596810 58 V 1.328990 3.128413 59 V 1.452144 2.612093 60 V 1.465693 2.694793 61 V 1.465757 2.694861 62 V 1.546506 3.204459 63 V 1.546628 3.204473 64 V 1.890210 3.335903 65 V 1.890265 3.335951 66 V 2.474515 3.605224 Total kinetic energy from orbitals= 2.289255858482D+02 1\1\GINC-VPN172022150045\FOpt\RB3LYP\3-21G\C6H6\FREDZIEGLER\28-Nov-201 6\0\\# opt b3lyp/3-21g geom=connectivity pop=full gfprint\\benzene5\\0 ,1\C,2.3952220499,-0.3679661958,0.0009293999\C,3.7925952135,-0.3678762 931,0.0014706489\C,4.4912942526,0.8419462352,0.0007479708\C,3.79265587 9,2.0521167113,-0.0001583764\C,2.3954998854,2.05201959,-0.0005486351\C ,1.6966906253,0.842014143,-0.0001356747\H,1.8534120611,-1.3066140777,0 .001294663\H,4.3343355853,-1.3065867419,0.002247027\H,5.5750858969,0.8 419081428,0.001017299\H,4.3347045596,2.9906188486,-0.000585032\H,1.853 5416114,2.9905969078,-0.001370151\H,0.6128913798,0.8423311697,-0.00047 61394\\Version=EM64M-G09RevD.01\State=1-A\HF=-230.9757497\RMSD=6.211e- 09\RMSF=1.181e-04\Dipole=0.0000045,0.0000036,-0.0000459\Quadrupole=2.1 587694,2.1574708,-4.3162403,0.0004954,0.0020308,-0.0041283\PG=C01 [X(C 6H6)]\\@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 0 minutes 13.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 21:15:13 2016.