AOMix Revision 6.42 (Copyright: S.I.Gorelsky, 2003-2009) This software is provided under written license and may be used, copied, transmitted and stored only in accord with that license. ******************************************************************** Use of the AOMix program should be acknowledged in publications as: 1. S.I.Gorelsky, AOMix program, http://www.sg-chem.net/ 2. S.I.Gorelsky, A.B.P.Lever, J.Organomet.Chem. 635, 187-196 (2001) ******************************************************************** This file was created on Sun Mar 15 18:04:53 2009 Calculations from Gaussian 98/03 %chk=CuA Molecule: C8H14Cu2N4S2(1+,2) Details: #P B3LYP CHKBASIS 5D TEST SCF=TIGHT POP=(FULL,NPA) IOP(3/33=1) GEOM=CHECK GUESS=CHECK Source file: CuA-Ci-symm-B3LYP-TZ-S.log Population analysis: MPA 306 orbitals( 306 canonical) 90 alpha + 89 beta electrons Number of atoms: 30; every atom is a fragment. COMPOSITIONS OF MOLECULAR ORBITALS (GROSS CONTRIBUTIONS, %) --- ALPHA-SPIN ORBITALS --- Alpha MO: 1 2 3 4 5 6 7 8 9 10 Energy(eV): -8793.2 -8793.2 -2421.3 -2421.3 -1060.1 -1060.1 -929.60 -929.60 -929.58 -929.58 Symmetry: au ag au ag au ag au ag au ag ============================================================================================ ATOM# 1Cu: 50.00 50.00 0.00 0.00 50.00 50.01 50.00 50.00 50.00 50.00 s orbitals: 50.00 50.00 0.00 0.00 50.01 50.01 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 50.00 50.00 50.00 50.00 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 50.00 50.00 0.00 0.00 50.00 50.01 50.00 50.00 50.00 50.00 s orbitals: 50.00 50.00 0.00 0.00 50.01 50.01 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 50.00 50.00 50.00 50.00 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 4N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 5N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 6N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 7C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 8C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 9C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 10C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 11C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 12C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 13H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 14H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 15H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 16H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 17H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 18H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 19H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 20H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.00 0.00 50.00 50.00 0.00 -0.01 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 50.00 50.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.00 0.00 50.00 50.00 0.00 -0.01 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 50.00 50.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 24C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 25H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 26H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 27H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 28H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 29H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 30H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Alpha MO: 11 12 13 14 15 16 17 18 19 20 Energy(eV): -929.34 -929.34 -395.17 -395.17 -394.05 -394.05 -282.38 -282.38 -281.32 -281.32 Symmetry: ag au au ag au ag au ag ag au ============================================================================================ ATOM# 1Cu: 50.00 50.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 p orbitals: 50.00 50.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 50.00 50.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 p orbitals: 50.00 50.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.00 0.00 0.00 0.00 49.88 49.88 -0.07 -0.07 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 49.88 49.88 -0.02 -0.02 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.00 0.00 0.00 0.00 49.88 49.88 -0.07 -0.07 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 49.88 49.88 -0.02 -0.02 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.00 0.00 49.87 49.87 0.00 0.00 -0.06 -0.06 -0.04 -0.04 s orbitals: 0.00 0.00 49.87 49.87 0.00 0.00 -0.02 -0.02 -0.01 -0.01 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.02 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.00 0.00 49.87 49.87 0.00 0.00 -0.06 -0.06 -0.04 -0.04 s orbitals: 0.00 0.00 49.87 49.87 0.00 0.00 -0.02 -0.02 -0.01 -0.01 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.02 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.00 0.00 -0.01 -0.01 0.07 0.07 0.00 0.00 0.07 0.07 s orbitals: 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.06 0.06 p orbitals: 0.00 0.00 -0.01 -0.01 0.03 0.03 0.01 0.01 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.00 0.00 -0.01 -0.01 0.07 0.07 0.00 0.00 0.07 0.07 s orbitals: 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.06 0.06 p orbitals: 0.00 0.00 -0.01 -0.01 0.03 0.03 0.01 0.01 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.00 0.00 0.06 0.06 0.06 0.06 50.08 50.09 0.02 0.02 s orbitals: 0.00 0.00 0.03 0.03 0.03 0.03 50.08 50.08 0.00 0.00 p orbitals: 0.00 0.00 0.03 0.03 0.03 0.03 0.00 0.00 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.00 0.00 0.06 0.06 0.06 0.06 50.08 50.09 0.02 0.02 s orbitals: 0.00 0.00 0.03 0.03 0.03 0.03 50.08 50.08 0.00 0.00 p orbitals: 0.00 0.00 0.03 0.03 0.03 0.03 0.00 0.00 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.00 0.00 0.07 0.08 -0.01 -0.01 0.01 0.01 49.94 49.94 s orbitals: 0.00 0.00 0.04 0.04 0.00 0.00 0.00 0.00 49.94 49.94 p orbitals: 0.00 0.00 0.04 0.04 -0.01 -0.01 0.01 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.00 0.00 0.07 0.08 -0.01 -0.01 0.01 0.01 49.94 49.94 s orbitals: 0.00 0.00 0.04 0.04 0.00 0.00 0.00 0.00 49.94 49.94 p orbitals: 0.00 0.00 0.04 0.04 -0.01 -0.01 0.01 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 14H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 18H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 22S : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 23C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 24C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 25H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 26H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 27H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 28H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 29H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 30H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Alpha MO: 21 22 23 24 25 26 27 28 29 30 HOMO-69 HOMO-68 HOMO-67 HOMO-66 HOMO-65 HOMO-64 HOMO-63 HOMO-62 HOMO-61 HOMO-60 Energy(eV): -281.02 -281.02 -280.38 -280.38 -218.64 -218.64 -163.23 -163.23 -163.15 -163.15 Symmetry: au ag ag au au ag ag au au ag ============================================================================================ ATOM# 1Cu: 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 3N : -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 4N : -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 6N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 7C : 49.94 49.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 49.94 49.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 8C : 49.94 49.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 49.94 49.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 16H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 17H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 18H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 19H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 20H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.00 0.00 0.03 0.03 49.94 49.95 50.00 50.00 50.00 50.00 s orbitals: 0.00 0.00 0.01 0.01 49.93 49.94 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.02 0.01 0.00 0.00 50.00 50.00 50.00 50.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.00 0.00 0.03 0.03 49.94 49.95 50.00 50.00 50.00 50.00 s orbitals: 0.00 0.00 0.01 0.01 49.93 49.94 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.02 0.01 0.00 0.00 50.00 50.00 50.00 50.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.00 0.00 49.90 49.90 0.03 0.02 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 49.90 49.90 0.01 0.01 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.00 0.00 49.90 49.90 0.03 0.02 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 49.90 49.90 0.01 0.01 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- Alpha MO: 31 32 33 34 35 36 37 38 39 40 HOMO-59 HOMO-58 HOMO-57 HOMO-56 HOMO-55 HOMO-54 HOMO-53 HOMO-52 HOMO-51 HOMO-50 Energy(eV): -163.07 -163.07 -121.03 -121.02 -80.27 -80.21 -80.16 -80.16 -79.66 -79.65 Symmetry: au ag ag au ag au au ag au ag ============================================================================================ ATOM# 1Cu: 0.00 0.00 50.05 49.99 49.97 49.99 50.00 50.00 50.00 50.00 s orbitals: 0.00 0.00 50.04 50.01 0.01 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 -0.02 49.95 49.99 50.00 50.00 50.00 50.00 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.00 0.00 50.05 49.99 49.97 49.99 50.00 50.00 50.00 50.00 s orbitals: 0.00 0.00 50.04 50.01 0.01 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 -0.02 49.95 49.99 50.00 50.00 50.00 50.00 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.00 0.00 0.00 0.02 0.04 0.01 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.01 0.03 0.03 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.00 0.00 0.00 0.02 0.04 0.01 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.01 0.03 0.03 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 6N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 7C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 8C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 9C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 10C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 11C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 12C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 13H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 14H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 15H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 16H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 17H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 18H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 19H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 20H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 21S : 50.00 50.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 49.99 50.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 50.00 50.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 49.99 50.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 24C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 25H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 26H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 27H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 28H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 29H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 30H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Alpha MO: 41 42 43 44 45 46 47 48 49 50 HOMO-49 HOMO-48 HOMO-47 HOMO-46 HOMO-45 HOMO-44 HOMO-43 HOMO-42 HOMO-41 HOMO-40 Energy(eV): -31.42 -31.42 -27.58 -27.58 -23.94 -23.94 -23.56 -23.50 -20.55 -20.54 Symmetry: au ag ag au ag au ag au ag au ============================================================================================ ATOM# 1Cu: 0.02 0.06 0.24 0.19 0.01 0.00 1.15 0.86 0.48 0.35 s orbitals: -0.02 0.01 0.10 0.10 0.01 0.01 0.70 0.00 0.24 0.16 p orbitals: 0.01 0.03 0.07 -0.02 -0.01 -0.02 0.26 0.57 0.03 0.01 d orbitals: 0.03 0.02 0.08 0.11 0.01 0.01 0.18 0.29 0.21 0.18 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.02 0.06 0.24 0.19 0.01 0.00 1.15 0.86 0.48 0.35 s orbitals: -0.02 0.01 0.10 0.10 0.01 0.01 0.70 0.00 0.24 0.16 p orbitals: 0.01 0.03 0.07 -0.02 -0.01 -0.02 0.26 0.57 0.03 0.01 d orbitals: 0.03 0.02 0.08 0.11 0.01 0.01 0.18 0.29 0.21 0.18 -------------------------------------------------------------------------------------------- ATOM# 3N : 12.43 12.46 20.60 20.57 4.39 4.38 0.03 0.00 9.25 9.31 s orbitals: 10.34 10.38 19.90 19.87 0.57 0.58 0.00 0.00 3.86 3.88 p orbitals: 2.04 2.03 0.67 0.67 3.72 3.71 0.03 0.00 5.34 5.37 d orbitals: 0.05 0.05 0.03 0.03 0.10 0.10 0.00 0.00 0.05 0.06 -------------------------------------------------------------------------------------------- ATOM# 4N : 12.43 12.46 20.60 20.57 4.39 4.38 0.03 0.00 9.25 9.31 s orbitals: 10.34 10.38 19.90 19.87 0.57 0.58 0.00 0.00 3.86 3.88 p orbitals: 2.04 2.03 0.67 0.67 3.72 3.71 0.03 0.00 5.34 5.37 d orbitals: 0.05 0.05 0.03 0.03 0.10 0.10 0.00 0.00 0.05 0.06 -------------------------------------------------------------------------------------------- ATOM# 5N : 22.20 22.23 16.76 16.77 6.89 6.91 0.02 0.01 17.54 17.67 s orbitals: 20.58 20.59 16.35 16.36 0.37 0.37 0.00 0.00 2.02 2.04 p orbitals: 1.54 1.55 0.40 0.39 6.43 6.45 0.02 0.01 15.47 15.57 d orbitals: 0.08 0.08 0.02 0.02 0.09 0.09 0.00 0.00 0.05 0.06 -------------------------------------------------------------------------------------------- ATOM# 6N : 22.20 22.23 16.76 16.77 6.89 6.91 0.02 0.01 17.54 17.67 s orbitals: 20.58 20.59 16.35 16.36 0.37 0.37 0.00 0.00 2.02 2.04 p orbitals: 1.54 1.55 0.40 0.39 6.43 6.45 0.02 0.01 15.47 15.57 d orbitals: 0.08 0.08 0.02 0.02 0.09 0.09 0.00 0.00 0.05 0.06 -------------------------------------------------------------------------------------------- ATOM# 7C : 4.44 4.43 3.78 3.83 11.52 11.51 0.01 0.01 5.49 5.63 s orbitals: 3.30 3.29 2.65 2.67 10.34 10.34 0.02 0.01 0.76 0.80 p orbitals: 1.09 1.09 1.01 1.04 1.11 1.10 0.00 0.00 4.65 4.75 d orbitals: 0.05 0.05 0.11 0.11 0.07 0.07 0.00 0.00 0.08 0.08 -------------------------------------------------------------------------------------------- ATOM# 8C : 4.44 4.43 3.78 3.83 11.52 11.51 0.01 0.01 5.49 5.63 s orbitals: 3.30 3.29 2.65 2.67 10.34 10.34 0.02 0.01 0.76 0.80 p orbitals: 1.09 1.09 1.01 1.04 1.11 1.10 0.00 0.00 4.65 4.75 d orbitals: 0.05 0.05 0.11 0.11 0.07 0.07 0.00 0.00 0.08 0.08 -------------------------------------------------------------------------------------------- ATOM# 9C : 6.48 6.42 4.78 4.79 9.44 9.45 0.02 0.01 4.82 4.85 s orbitals: 5.88 5.83 0.48 0.49 9.11 9.12 0.02 0.01 4.58 4.62 p orbitals: 0.51 0.50 4.05 4.06 0.27 0.27 0.00 0.00 0.16 0.15 d orbitals: 0.09 0.09 0.25 0.25 0.06 0.06 0.00 0.00 0.08 0.08 -------------------------------------------------------------------------------------------- ATOM# 10C : 6.48 6.42 4.78 4.79 9.44 9.45 0.02 0.01 4.82 4.85 s orbitals: 5.88 5.83 0.48 0.49 9.11 9.12 0.02 0.01 4.58 4.62 p orbitals: 0.51 0.50 4.05 4.06 0.27 0.27 0.00 0.00 0.16 0.15 d orbitals: 0.09 0.09 0.25 0.25 0.06 0.06 0.00 0.00 0.08 0.08 -------------------------------------------------------------------------------------------- ATOM# 11C : 3.86 3.84 2.02 2.02 14.48 14.49 0.02 0.02 3.56 3.62 s orbitals: 3.18 3.16 0.77 0.76 13.72 13.72 0.02 0.02 2.79 2.88 p orbitals: 0.61 0.61 1.16 1.17 0.70 0.70 0.00 0.00 0.71 0.69 d orbitals: 0.07 0.07 0.09 0.09 0.06 0.06 0.00 0.00 0.05 0.05 -------------------------------------------------------------------------------------------- ATOM# 12C : 3.86 3.84 2.02 2.02 14.48 14.49 0.02 0.02 3.56 3.62 s orbitals: 3.18 3.16 0.77 0.76 13.72 13.72 0.02 0.02 2.79 2.88 p orbitals: 0.61 0.61 1.16 1.17 0.70 0.70 0.00 0.00 0.71 0.69 d orbitals: 0.07 0.07 0.09 0.09 0.06 0.06 0.00 0.00 0.05 0.05 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.03 0.03 0.07 0.07 0.69 0.71 0.01 0.00 0.57 0.58 s orbitals: 0.03 0.03 0.07 0.07 0.69 0.71 0.01 0.00 0.57 0.58 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.03 0.03 0.07 0.07 0.69 0.71 0.01 0.00 0.57 0.58 s orbitals: 0.03 0.03 0.07 0.07 0.69 0.71 0.01 0.00 0.57 0.58 -------------------------------------------------------------------------------------------- ATOM# 15H : -0.13 -0.13 0.01 0.01 1.24 1.24 0.00 0.00 0.73 0.76 s orbitals: -0.13 -0.13 0.01 0.01 1.24 1.24 0.00 0.00 0.73 0.76 -------------------------------------------------------------------------------------------- ATOM# 16H : -0.13 -0.13 0.01 0.01 1.24 1.24 0.00 0.00 0.73 0.76 s orbitals: -0.13 -0.13 0.01 0.01 1.24 1.24 0.00 0.00 0.73 0.76 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.71 0.71 1.72 1.73 0.23 0.23 0.00 0.00 6.92 7.00 s orbitals: 0.71 0.71 1.72 1.73 0.23 0.23 0.00 0.00 6.92 7.00 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.71 0.71 1.72 1.73 0.23 0.23 0.00 0.00 6.92 7.00 s orbitals: 0.71 0.71 1.72 1.73 0.23 0.23 0.00 0.00 6.92 7.00 -------------------------------------------------------------------------------------------- ATOM# 19H : -0.05 -0.05 0.01 0.01 1.02 1.02 0.00 0.00 0.19 0.21 s orbitals: -0.05 -0.05 0.01 0.01 1.02 1.02 0.00 0.00 0.19 0.21 -------------------------------------------------------------------------------------------- ATOM# 20H : -0.05 -0.05 0.01 0.01 1.02 1.02 0.00 0.00 0.19 0.21 s orbitals: -0.05 -0.05 0.01 0.01 1.02 1.02 0.00 0.00 0.19 0.21 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.00 0.00 0.00 0.01 0.04 0.03 23.03 22.27 0.16 0.01 s orbitals: 0.00 0.00 0.01 0.00 0.04 0.03 21.40 20.54 0.13 0.01 p orbitals: 0.00 0.00 0.00 0.01 0.01 0.00 1.49 1.56 0.03 0.00 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.16 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.00 0.00 0.00 0.01 0.04 0.03 23.03 22.27 0.16 0.01 s orbitals: 0.00 0.00 0.01 0.00 0.04 0.03 21.40 20.54 0.13 0.01 p orbitals: 0.00 0.00 0.00 0.01 0.01 0.00 1.49 1.56 0.03 0.00 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.16 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.00 0.00 0.00 0.00 0.02 0.02 20.83 21.72 0.20 0.01 s orbitals: 0.00 0.00 0.00 0.00 0.02 0.02 20.29 21.20 0.18 0.01 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.53 0.51 0.02 0.00 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.00 0.00 0.00 0.00 0.02 0.02 20.83 21.72 0.20 0.01 s orbitals: 0.00 0.00 0.00 0.00 0.02 0.02 20.29 21.20 0.18 0.01 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.53 0.51 0.02 0.00 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.68 0.03 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.68 0.03 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.68 0.03 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.68 0.03 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.71 0.03 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.71 0.03 0.00 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.71 0.03 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.71 0.03 0.00 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.72 0.03 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.72 0.03 0.00 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.72 0.03 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.72 0.03 0.00 -------------------------------------------------------------------------------------------- Alpha MO: 51 52 53 54 55 56 57 58 59 60 HOMO-39 HOMO-38 HOMO-37 HOMO-36 HOMO-35 HOMO-34 HOMO-33 HOMO-32 HOMO-31 HOMO-30 Energy(eV): -19.97 -19.83 -19.80 -19.80 -18.93 -18.92 -15.85 -15.83 -15.46 -15.46 Symmetry: ag au ag au au ag ag au ag au ============================================================================================ ATOM# 1Cu: 2.82 1.32 0.26 1.05 0.22 0.18 2.26 1.39 0.19 0.18 s orbitals: 1.85 0.03 0.00 0.04 0.14 0.07 0.70 0.50 0.02 0.00 p orbitals: 0.48 0.85 0.08 0.31 0.02 0.05 0.11 0.13 0.02 0.02 d orbitals: 0.50 0.44 0.18 0.70 0.07 0.06 1.44 0.76 0.15 0.17 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 2.82 1.32 0.26 1.05 0.22 0.18 2.26 1.39 0.19 0.18 s orbitals: 1.85 0.03 0.00 0.04 0.14 0.07 0.70 0.50 0.02 0.00 p orbitals: 0.48 0.85 0.08 0.31 0.02 0.05 0.11 0.13 0.02 0.02 d orbitals: 0.50 0.44 0.18 0.70 0.07 0.06 1.44 0.76 0.15 0.17 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.63 2.85 6.68 4.34 2.73 2.70 10.37 10.03 1.18 1.57 s orbitals: 0.00 0.83 1.98 1.16 0.01 0.01 0.28 0.24 0.41 0.42 p orbitals: 0.62 2.02 4.67 3.15 2.66 2.63 10.05 9.75 0.74 1.13 d orbitals: 0.00 0.01 0.03 0.02 0.06 0.06 0.03 0.04 0.03 0.03 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.63 2.85 6.68 4.34 2.73 2.70 10.37 10.03 1.18 1.57 s orbitals: 0.00 0.83 1.98 1.16 0.01 0.01 0.28 0.24 0.41 0.42 p orbitals: 0.62 2.02 4.67 3.15 2.66 2.63 10.05 9.75 0.74 1.13 d orbitals: 0.00 0.01 0.03 0.02 0.06 0.06 0.03 0.04 0.03 0.03 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.63 4.93 11.71 7.34 5.35 5.41 7.69 7.86 8.19 8.21 s orbitals: 0.01 0.01 0.01 0.01 0.18 0.18 0.08 0.08 0.04 0.04 p orbitals: 0.61 4.92 11.68 7.32 5.15 5.21 7.36 7.53 8.07 8.09 d orbitals: 0.00 0.01 0.02 0.01 0.01 0.01 0.25 0.25 0.08 0.09 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.63 4.93 11.71 7.34 5.35 5.41 7.69 7.86 8.19 8.21 s orbitals: 0.01 0.01 0.01 0.01 0.18 0.18 0.08 0.08 0.04 0.04 p orbitals: 0.61 4.92 11.68 7.32 5.15 5.21 7.36 7.53 8.07 8.09 d orbitals: 0.00 0.01 0.02 0.01 0.01 0.01 0.25 0.25 0.08 0.09 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.63 3.51 9.01 5.97 5.85 5.80 8.07 8.44 1.57 1.84 s orbitals: 0.45 2.88 7.40 4.91 1.65 1.64 0.10 0.09 0.90 0.90 p orbitals: 0.18 0.61 1.59 1.05 4.18 4.13 7.97 8.35 0.56 0.83 d orbitals: 0.00 0.01 0.02 0.01 0.03 0.03 0.01 0.00 0.11 0.11 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.63 3.51 9.01 5.97 5.85 5.80 8.07 8.44 1.57 1.84 s orbitals: 0.45 2.88 7.40 4.91 1.65 1.64 0.10 0.09 0.90 0.90 p orbitals: 0.18 0.61 1.59 1.05 4.18 4.13 7.97 8.35 0.56 0.83 d orbitals: 0.00 0.01 0.02 0.01 0.03 0.03 0.01 0.00 0.11 0.11 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.36 3.14 7.70 4.87 13.25 13.20 5.69 5.87 7.89 7.71 s orbitals: 0.02 0.18 0.45 0.22 3.93 3.91 0.46 0.51 0.19 0.16 p orbitals: 0.34 2.93 7.16 4.60 9.30 9.26 5.07 5.19 7.58 7.43 d orbitals: 0.00 0.03 0.09 0.05 0.02 0.03 0.16 0.17 0.12 0.11 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.36 3.14 7.70 4.87 13.25 13.20 5.69 5.87 7.89 7.71 s orbitals: 0.02 0.18 0.45 0.22 3.93 3.91 0.46 0.51 0.19 0.16 p orbitals: 0.34 2.93 7.16 4.60 9.30 9.26 5.07 5.19 7.58 7.43 d orbitals: 0.00 0.03 0.09 0.05 0.02 0.03 0.16 0.17 0.12 0.11 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.64 3.32 7.98 5.21 9.94 9.94 7.51 7.91 15.12 15.08 s orbitals: 0.35 0.72 1.59 1.10 3.55 3.53 0.00 -0.01 1.18 1.16 p orbitals: 0.29 2.58 6.35 4.08 6.33 6.34 7.38 7.78 13.71 13.69 d orbitals: 0.00 0.02 0.05 0.03 0.07 0.07 0.14 0.14 0.23 0.23 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.64 3.32 7.98 5.21 9.94 9.94 7.51 7.91 15.12 15.08 s orbitals: 0.35 0.72 1.59 1.10 3.55 3.53 0.00 -0.01 1.18 1.16 p orbitals: 0.29 2.58 6.35 4.08 6.33 6.34 7.38 7.78 13.71 13.69 d orbitals: 0.00 0.02 0.05 0.03 0.07 0.07 0.14 0.14 0.23 0.23 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.11 1.02 2.56 1.63 1.47 1.47 0.86 0.91 0.35 0.33 s orbitals: 0.11 1.02 2.56 1.63 1.47 1.47 0.86 0.91 0.35 0.33 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.11 1.02 2.56 1.63 1.47 1.47 0.86 0.91 0.35 0.33 s orbitals: 0.11 1.02 2.56 1.63 1.47 1.47 0.86 0.91 0.35 0.33 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.02 0.07 0.28 0.17 6.14 6.11 2.75 3.05 3.92 3.51 s orbitals: 0.02 0.07 0.28 0.17 6.14 6.11 2.75 3.05 3.92 3.51 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.02 0.07 0.28 0.17 6.14 6.11 2.75 3.05 3.92 3.51 s orbitals: 0.02 0.07 0.28 0.17 6.14 6.11 2.75 3.05 3.92 3.51 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.04 0.04 0.07 0.02 1.30 1.32 4.10 4.07 0.10 0.13 s orbitals: 0.04 0.04 0.07 0.02 1.30 1.32 4.10 4.07 0.10 0.13 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.04 0.04 0.07 0.02 1.30 1.32 4.10 4.07 0.10 0.13 s orbitals: 0.04 0.04 0.07 0.02 1.30 1.32 4.10 4.07 0.10 0.13 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.15 0.56 1.25 0.83 3.72 3.71 0.35 0.30 11.44 11.38 s orbitals: 0.15 0.56 1.25 0.83 3.72 3.71 0.35 0.30 11.44 11.38 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.15 0.56 1.25 0.83 3.72 3.71 0.35 0.30 11.44 11.38 s orbitals: 0.15 0.56 1.25 0.83 3.72 3.71 0.35 0.30 11.44 11.38 -------------------------------------------------------------------------------------------- ATOM# 21S : 20.49 14.14 1.22 9.09 0.02 0.10 0.18 0.11 0.03 0.03 s orbitals: 19.44 13.64 1.17 8.78 0.01 0.09 0.06 0.00 0.00 0.00 p orbitals: 1.00 0.47 0.05 0.30 0.02 0.01 0.11 0.10 0.03 0.03 d orbitals: 0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 20.49 14.14 1.22 9.09 0.02 0.10 0.18 0.11 0.03 0.03 s orbitals: 19.44 13.64 1.17 8.78 0.01 0.09 0.06 0.00 0.00 0.00 p orbitals: 1.00 0.47 0.05 0.30 0.02 0.01 0.11 0.10 0.03 0.03 d orbitals: 0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 15.59 9.86 0.84 6.16 0.00 0.04 0.12 0.03 0.01 0.01 s orbitals: 12.80 7.85 0.66 4.86 0.00 0.02 0.00 0.00 0.00 0.00 p orbitals: 2.72 1.96 0.17 1.26 0.00 0.02 0.11 0.03 0.01 0.01 d orbitals: 0.07 0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 24C : 15.59 9.86 0.84 6.16 0.00 0.04 0.12 0.03 0.01 0.01 s orbitals: 12.80 7.85 0.66 4.86 0.00 0.02 0.00 0.00 0.00 0.00 p orbitals: 2.72 1.96 0.17 1.26 0.00 0.02 0.11 0.03 0.01 0.01 d orbitals: 0.07 0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 25H : 2.59 1.79 0.15 1.12 0.00 0.00 0.04 0.00 0.00 0.00 s orbitals: 2.59 1.79 0.15 1.12 0.00 0.00 0.04 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 2.59 1.79 0.15 1.12 0.00 0.00 0.04 0.00 0.00 0.00 s orbitals: 2.59 1.79 0.15 1.12 0.00 0.00 0.04 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 2.64 1.71 0.14 1.10 0.00 0.01 0.01 0.01 0.00 0.00 s orbitals: 2.64 1.71 0.14 1.10 0.00 0.01 0.01 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 28H : 2.64 1.71 0.14 1.10 0.00 0.01 0.01 0.01 0.00 0.00 s orbitals: 2.64 1.71 0.14 1.10 0.00 0.01 0.01 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 29H : 2.66 1.73 0.15 1.11 0.00 0.01 0.00 0.01 0.01 0.01 s orbitals: 2.66 1.73 0.15 1.11 0.00 0.01 0.00 0.01 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 30H : 2.66 1.73 0.15 1.11 0.00 0.01 0.00 0.01 0.01 0.01 s orbitals: 2.66 1.73 0.15 1.11 0.00 0.01 0.00 0.01 0.01 0.01 -------------------------------------------------------------------------------------------- Alpha MO: 61 62 63 64 65 66 67 68 69 70 HOMO-29 HOMO-28 HOMO-27 HOMO-26 HOMO-25 HOMO-24 HOMO-23 HOMO-22 HOMO-21 HOMO-20 Energy(eV): -15.45 -15.45 -14.96 -14.96 -14.58 -14.43 -14.38 -14.32 -14.03 -13.67 Symmetry: au ag ag au ag au au ag ag au ============================================================================================ ATOM# 1Cu: 0.36 0.32 0.63 0.34 5.23 2.36 1.93 0.32 16.78 14.80 s orbitals: 0.00 0.00 0.17 0.07 2.83 0.00 0.58 0.00 1.85 1.43 p orbitals: 0.04 0.06 0.00 -0.01 0.38 0.41 -0.01 0.24 0.05 0.92 d orbitals: 0.32 0.26 0.46 0.28 2.02 1.95 1.36 0.08 14.88 12.44 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.36 0.32 0.63 0.34 5.23 2.36 1.93 0.32 16.78 14.80 s orbitals: 0.00 0.00 0.17 0.07 2.83 0.00 0.58 0.00 1.85 1.43 p orbitals: 0.04 0.06 0.00 -0.01 0.38 0.41 -0.01 0.24 0.05 0.92 d orbitals: 0.32 0.26 0.46 0.28 2.02 1.95 1.36 0.08 14.88 12.44 -------------------------------------------------------------------------------------------- ATOM# 3N : 9.75 9.97 8.33 7.83 1.16 0.02 0.01 0.03 10.30 19.70 s orbitals: 0.02 0.01 -0.04 -0.03 0.12 0.00 0.00 0.00 1.04 2.28 p orbitals: 9.64 9.86 8.25 7.74 1.03 0.02 0.01 0.03 9.23 17.39 d orbitals: 0.09 0.09 0.12 0.12 0.01 0.00 0.00 0.00 0.03 0.03 -------------------------------------------------------------------------------------------- ATOM# 4N : 9.75 9.97 8.33 7.83 1.16 0.02 0.01 0.03 10.30 19.70 s orbitals: 0.02 0.01 -0.04 -0.03 0.12 0.00 0.00 0.00 1.04 2.28 p orbitals: 9.64 9.86 8.25 7.74 1.03 0.02 0.01 0.03 9.23 17.39 d orbitals: 0.09 0.09 0.12 0.12 0.01 0.00 0.00 0.00 0.03 0.03 -------------------------------------------------------------------------------------------- ATOM# 5N : 16.83 17.11 1.14 1.22 0.22 0.01 0.04 0.04 0.88 1.43 s orbitals: 0.00 0.00 0.25 0.25 0.00 0.00 0.00 0.00 0.03 0.07 p orbitals: 16.76 17.04 0.87 0.95 0.21 0.01 0.04 0.04 0.84 1.34 d orbitals: 0.06 0.06 0.02 0.02 0.01 0.00 0.00 0.00 0.01 0.02 -------------------------------------------------------------------------------------------- ATOM# 6N : 16.83 17.11 1.14 1.22 0.22 0.01 0.04 0.04 0.88 1.43 s orbitals: 0.00 0.00 0.25 0.25 0.00 0.00 0.00 0.00 0.03 0.07 p orbitals: 16.76 17.04 0.87 0.95 0.21 0.01 0.04 0.04 0.84 1.34 d orbitals: 0.06 0.06 0.02 0.02 0.01 0.00 0.00 0.00 0.01 0.02 -------------------------------------------------------------------------------------------- ATOM# 7C : 4.86 4.95 16.42 16.78 1.38 0.01 0.12 0.04 3.83 4.84 s orbitals: 0.05 0.03 0.56 0.57 0.02 0.00 0.01 0.00 0.08 0.14 p orbitals: 4.73 4.84 15.65 16.00 1.33 0.01 0.11 0.04 3.62 4.50 d orbitals: 0.08 0.07 0.21 0.21 0.03 0.00 0.00 0.00 0.13 0.20 -------------------------------------------------------------------------------------------- ATOM# 8C : 4.86 4.95 16.42 16.78 1.38 0.01 0.12 0.04 3.83 4.84 s orbitals: 0.05 0.03 0.56 0.57 0.02 0.00 0.01 0.00 0.08 0.14 p orbitals: 4.73 4.84 15.65 16.00 1.33 0.01 0.11 0.04 3.62 4.50 d orbitals: 0.08 0.07 0.21 0.21 0.03 0.00 0.00 0.00 0.13 0.20 -------------------------------------------------------------------------------------------- ATOM# 9C : 10.64 10.74 6.29 6.32 0.16 0.01 0.02 0.04 0.91 1.61 s orbitals: 0.01 0.01 -0.04 -0.05 0.07 0.00 0.01 0.00 0.37 0.60 p orbitals: 10.50 10.61 6.17 6.22 0.08 0.01 0.01 0.04 0.43 0.80 d orbitals: 0.12 0.12 0.16 0.15 0.01 0.00 0.00 0.00 0.11 0.20 -------------------------------------------------------------------------------------------- ATOM# 10C : 10.64 10.74 6.29 6.32 0.16 0.01 0.02 0.04 0.91 1.61 s orbitals: 0.01 0.01 -0.04 -0.05 0.07 0.00 0.01 0.00 0.37 0.60 p orbitals: 10.50 10.61 6.17 6.22 0.08 0.01 0.01 0.04 0.43 0.80 d orbitals: 0.12 0.12 0.16 0.15 0.01 0.00 0.00 0.00 0.11 0.20 -------------------------------------------------------------------------------------------- ATOM# 11C : 6.66 6.41 0.92 1.11 1.21 0.00 0.05 0.01 3.86 4.92 s orbitals: 0.07 0.04 0.52 0.53 0.04 0.00 0.00 0.00 0.15 0.25 p orbitals: 6.49 6.27 0.28 0.47 1.17 0.00 0.04 0.01 3.71 4.66 d orbitals: 0.11 0.10 0.11 0.11 0.01 0.00 0.00 0.00 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 12C : 6.66 6.41 0.92 1.11 1.21 0.00 0.05 0.01 3.86 4.92 s orbitals: 0.07 0.04 0.52 0.53 0.04 0.00 0.00 0.00 0.15 0.25 p orbitals: 6.49 6.27 0.28 0.47 1.17 0.00 0.04 0.01 3.71 4.66 d orbitals: 0.11 0.10 0.11 0.11 0.01 0.00 0.00 0.00 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.02 0.01 11.42 11.89 0.60 0.01 0.06 0.01 1.01 1.20 s orbitals: 0.02 0.01 11.42 11.89 0.60 0.01 0.06 0.01 1.01 1.20 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.02 0.01 11.42 11.89 0.60 0.01 0.06 0.01 1.01 1.20 s orbitals: 0.02 0.01 11.42 11.89 0.60 0.01 0.06 0.01 1.01 1.20 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.20 0.11 4.00 3.97 0.02 0.00 0.01 0.02 0.21 0.37 s orbitals: 0.20 0.11 4.00 3.97 0.02 0.00 0.01 0.02 0.21 0.37 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.20 0.11 4.00 3.97 0.02 0.00 0.01 0.02 0.21 0.37 s orbitals: 0.20 0.11 4.00 3.97 0.02 0.00 0.01 0.02 0.21 0.37 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.01 0.00 0.23 0.26 0.02 0.00 0.01 0.00 0.00 0.04 s orbitals: 0.01 0.00 0.23 0.26 0.02 0.00 0.01 0.00 0.00 0.04 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.01 0.00 0.23 0.26 0.02 0.00 0.01 0.00 0.00 0.04 s orbitals: 0.01 0.00 0.23 0.26 0.02 0.00 0.01 0.00 0.00 0.04 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.66 0.34 0.20 0.11 0.19 0.00 0.00 0.00 0.70 0.89 s orbitals: 0.66 0.34 0.20 0.11 0.19 0.00 0.00 0.00 0.70 0.89 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.66 0.34 0.20 0.11 0.19 0.00 0.00 0.00 0.70 0.89 s orbitals: 0.66 0.34 0.20 0.11 0.19 0.00 0.00 0.00 0.70 0.89 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.01 0.01 0.16 0.07 6.97 5.06 5.25 4.14 0.51 0.04 s orbitals: 0.00 0.00 0.01 0.00 0.14 0.04 0.00 0.00 -0.01 0.00 p orbitals: 0.01 0.01 0.14 0.06 6.70 4.87 5.11 3.99 0.44 0.04 d orbitals: 0.00 0.00 0.00 0.00 0.12 0.15 0.14 0.15 0.09 0.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.01 0.01 0.16 0.07 6.97 5.06 5.25 4.14 0.51 0.04 s orbitals: 0.00 0.00 0.01 0.00 0.14 0.04 0.00 0.00 -0.01 0.00 p orbitals: 0.01 0.01 0.14 0.06 6.70 4.87 5.11 3.99 0.44 0.04 d orbitals: 0.00 0.00 0.00 0.00 0.12 0.15 0.14 0.15 0.09 0.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.00 0.02 0.18 0.06 19.68 25.00 25.34 26.81 6.47 0.11 p orbitals: 0.00 0.02 0.18 0.06 19.56 24.85 25.19 26.64 6.42 0.11 d orbitals: 0.00 0.00 0.00 0.00 0.12 0.15 0.16 0.18 0.05 0.00 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.00 0.02 0.18 0.06 19.68 25.00 25.34 26.81 6.47 0.11 p orbitals: 0.00 0.02 0.18 0.06 19.56 24.85 25.19 26.64 6.42 0.11 d orbitals: 0.00 0.00 0.00 0.00 0.12 0.15 0.16 0.18 0.05 0.00 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.07 0.00 10.46 12.73 0.01 0.01 2.30 0.01 s orbitals: 0.00 0.00 0.07 0.00 10.46 12.73 0.01 0.01 2.30 0.01 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.00 0.00 0.07 0.00 10.46 12.73 0.01 0.01 2.30 0.01 s orbitals: 0.00 0.00 0.07 0.00 10.46 12.73 0.01 0.01 2.30 0.01 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.01 0.03 1.50 2.14 8.76 8.85 1.37 0.05 s orbitals: 0.00 0.00 0.01 0.03 1.50 2.14 8.76 8.85 1.37 0.05 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.00 0.00 0.01 0.03 1.50 2.14 8.76 8.85 1.37 0.05 s orbitals: 0.00 0.00 0.01 0.03 1.50 2.14 8.76 8.85 1.37 0.05 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.01 0.03 0.01 1.21 2.64 8.39 9.66 0.86 0.00 s orbitals: 0.00 0.01 0.03 0.01 1.21 2.64 8.39 9.66 0.86 0.00 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.01 0.03 0.01 1.21 2.64 8.39 9.66 0.86 0.00 s orbitals: 0.00 0.01 0.03 0.01 1.21 2.64 8.39 9.66 0.86 0.00 -------------------------------------------------------------------------------------------- Alpha MO: 71 72 73 74 75 76 77 78 79 80 HOMO-19 HOMO-18 HOMO-17 HOMO-16 HOMO-15 HOMO-14 HOMO-13 HOMO-12 HOMO-11 HOMO-10 Energy(eV): -13.24 -13.15 -12.36 -12.35 -12.02 -11.81 -11.76 -11.58 -11.46 -11.46 Symmetry: au ag au au ag ag au ag ag au ============================================================================================ ATOM# 1Cu: 17.21 12.18 32.42 31.72 16.57 41.18 15.82 44.85 31.24 49.77 s orbitals: 0.01 1.13 3.13 0.09 0.00 0.39 0.00 0.01 0.07 0.00 p orbitals: 1.24 0.87 -0.15 0.04 0.33 0.02 0.61 0.51 4.24 0.00 d orbitals: 15.96 10.19 29.44 31.59 16.25 40.78 15.21 44.33 26.94 49.77 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 17.21 12.18 32.42 31.72 16.57 41.18 15.82 44.85 31.24 49.77 s orbitals: 0.01 1.13 3.13 0.09 0.00 0.39 0.00 0.01 0.07 0.00 p orbitals: 1.24 0.87 -0.15 0.04 0.33 0.02 0.61 0.51 4.24 0.00 d orbitals: 15.96 10.19 29.44 31.59 16.25 40.78 15.21 44.33 26.94 49.77 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.24 1.38 1.97 5.87 15.11 0.10 6.47 1.38 11.96 0.00 s orbitals: 0.01 0.19 0.20 0.01 0.00 0.01 0.00 0.20 1.97 0.00 p orbitals: 0.22 1.19 1.77 5.86 15.11 0.09 6.45 1.14 9.98 0.00 d orbitals: 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.24 1.38 1.97 5.87 15.11 0.10 6.47 1.38 11.96 0.00 s orbitals: 0.01 0.19 0.20 0.01 0.00 0.01 0.00 0.20 1.97 0.00 p orbitals: 0.22 1.19 1.77 5.86 15.11 0.09 6.45 1.14 9.98 0.00 d orbitals: 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.00 0.06 0.28 5.81 13.75 0.01 5.63 0.33 0.55 0.00 s orbitals: 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.06 0.00 p orbitals: 0.00 0.05 0.27 5.80 13.74 0.01 5.63 0.32 0.48 0.00 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.00 0.06 0.28 5.81 13.75 0.01 5.63 0.33 0.55 0.00 s orbitals: 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.06 0.00 p orbitals: 0.00 0.05 0.27 5.80 13.74 0.01 5.63 0.32 0.48 0.00 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.15 0.20 0.26 0.58 2.12 0.04 1.31 0.10 1.22 0.03 s orbitals: 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.10 0.00 p orbitals: 0.15 0.19 0.22 0.54 2.03 0.04 1.26 0.09 1.02 0.03 d orbitals: 0.00 0.01 0.02 0.04 0.09 0.00 0.04 0.01 0.09 0.00 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.15 0.20 0.26 0.58 2.12 0.04 1.31 0.10 1.22 0.03 s orbitals: 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.10 0.00 p orbitals: 0.15 0.19 0.22 0.54 2.03 0.04 1.26 0.09 1.02 0.03 d orbitals: 0.00 0.01 0.02 0.04 0.09 0.00 0.04 0.01 0.09 0.00 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.03 0.08 0.19 0.10 0.38 0.02 0.27 0.34 0.57 0.02 s orbitals: 0.00 0.02 0.06 0.00 0.00 0.00 0.01 0.07 0.20 0.00 p orbitals: 0.03 0.05 0.10 0.01 0.14 0.02 0.16 0.26 0.25 0.02 d orbitals: 0.00 0.01 0.02 0.10 0.24 0.00 0.10 0.02 0.12 0.00 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.03 0.08 0.19 0.10 0.38 0.02 0.27 0.34 0.57 0.02 s orbitals: 0.00 0.02 0.06 0.00 0.00 0.00 0.01 0.07 0.20 0.00 p orbitals: 0.03 0.05 0.10 0.01 0.14 0.02 0.16 0.26 0.25 0.02 d orbitals: 0.00 0.01 0.02 0.10 0.24 0.00 0.10 0.02 0.12 0.00 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.09 0.19 0.26 1.06 2.04 0.01 0.72 0.04 1.04 0.01 s orbitals: 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.12 0.00 p orbitals: 0.09 0.18 0.24 1.02 1.95 0.01 0.68 0.03 0.92 0.01 d orbitals: 0.00 0.00 0.00 0.03 0.09 0.00 0.04 0.00 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.09 0.19 0.26 1.06 2.04 0.01 0.72 0.04 1.04 0.01 s orbitals: 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.12 0.00 p orbitals: 0.09 0.18 0.24 1.02 1.95 0.01 0.68 0.03 0.92 0.01 d orbitals: 0.00 0.00 0.00 0.03 0.09 0.00 0.04 0.00 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 0.03 0.08 0.00 0.00 0.00 0.01 0.05 0.20 0.00 s orbitals: 0.00 0.03 0.08 0.00 0.00 0.00 0.01 0.05 0.20 0.00 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.03 0.08 0.00 0.00 0.00 0.01 0.05 0.20 0.00 s orbitals: 0.00 0.03 0.08 0.00 0.00 0.00 0.01 0.05 0.20 0.00 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.02 0.02 0.04 0.00 0.00 0.00 0.01 0.00 0.16 0.00 s orbitals: 0.02 0.02 0.04 0.00 0.00 0.00 0.01 0.00 0.16 0.00 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.02 0.02 0.04 0.00 0.00 0.00 0.01 0.00 0.16 0.00 s orbitals: 0.02 0.02 0.04 0.00 0.00 0.00 0.01 0.00 0.16 0.00 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.09 0.00 s orbitals: 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.09 0.00 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.09 0.00 s orbitals: 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.09 0.00 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.03 0.05 0.02 0.01 0.00 0.00 0.01 0.00 0.20 0.00 s orbitals: 0.03 0.05 0.02 0.01 0.00 0.00 0.01 0.00 0.20 0.00 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.03 0.05 0.02 0.01 0.00 0.00 0.01 0.00 0.20 0.00 s orbitals: 0.03 0.05 0.02 0.01 0.00 0.00 0.01 0.00 0.20 0.00 -------------------------------------------------------------------------------------------- ATOM# 21S : 16.00 18.26 9.58 3.16 0.03 6.67 13.59 2.35 1.95 0.05 s orbitals: 0.16 0.41 0.02 0.44 0.00 0.65 2.17 0.00 0.02 0.00 p orbitals: 15.48 17.50 9.33 2.67 0.03 5.96 11.32 2.25 1.81 0.00 d orbitals: 0.35 0.35 0.23 0.04 0.00 0.07 0.10 0.09 0.11 0.04 -------------------------------------------------------------------------------------------- ATOM# 22S : 16.00 18.26 9.58 3.16 0.03 6.67 13.59 2.35 1.95 0.05 s orbitals: 0.16 0.41 0.02 0.44 0.00 0.65 2.17 0.00 0.02 0.00 p orbitals: 15.48 17.50 9.33 2.67 0.03 5.96 11.32 2.25 1.81 0.00 d orbitals: 0.35 0.35 0.23 0.04 0.00 0.07 0.10 0.09 0.11 0.04 -------------------------------------------------------------------------------------------- ATOM# 23C : 12.70 14.02 2.34 0.95 0.00 0.78 4.91 0.23 0.51 0.03 s orbitals: 0.00 0.01 0.00 0.00 0.00 0.00 0.08 0.00 0.01 0.00 p orbitals: 12.60 13.91 2.28 0.93 0.00 0.75 4.80 0.22 0.49 0.03 d orbitals: 0.10 0.10 0.06 0.02 0.00 0.03 0.04 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 24C : 12.70 14.02 2.34 0.95 0.00 0.78 4.91 0.23 0.51 0.03 s orbitals: 0.00 0.01 0.00 0.00 0.00 0.00 0.08 0.00 0.01 0.00 p orbitals: 12.60 13.91 2.28 0.93 0.00 0.75 4.80 0.22 0.49 0.03 d orbitals: 0.10 0.10 0.06 0.02 0.00 0.03 0.04 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.01 0.01 0.02 0.58 0.00 0.80 1.17 0.01 0.07 0.00 s orbitals: 0.01 0.01 0.02 0.58 0.00 0.80 1.17 0.01 0.07 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.01 0.01 0.02 0.58 0.00 0.80 1.17 0.01 0.07 0.00 s orbitals: 0.01 0.01 0.02 0.58 0.00 0.80 1.17 0.01 0.07 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 1.73 1.74 1.22 0.16 0.00 0.19 0.02 0.21 0.03 0.05 s orbitals: 1.73 1.74 1.22 0.16 0.00 0.19 0.02 0.21 0.03 0.05 -------------------------------------------------------------------------------------------- ATOM# 28H : 1.73 1.74 1.22 0.16 0.00 0.19 0.02 0.21 0.03 0.05 s orbitals: 1.73 1.74 1.22 0.16 0.00 0.19 0.02 0.21 0.03 0.05 -------------------------------------------------------------------------------------------- ATOM# 29H : 1.78 1.75 1.30 0.00 0.00 0.20 0.03 0.09 0.22 0.05 s orbitals: 1.78 1.75 1.30 0.00 0.00 0.20 0.03 0.09 0.22 0.05 -------------------------------------------------------------------------------------------- ATOM# 30H : 1.78 1.75 1.30 0.00 0.00 0.20 0.03 0.09 0.22 0.05 s orbitals: 1.78 1.75 1.30 0.00 0.00 0.20 0.03 0.09 0.22 0.05 -------------------------------------------------------------------------------------------- Alpha MO: 81 82 83 84 85 86 87 88 89 90 HOMO-9 HOMO-8 HOMO-7 HOMO-6 HOMO-5 HOMO-4 HOMO-3 HOMO-2 HOMO-1 HOMO Energy(eV): -11.22 -11.22 -11.00 -10.89 -10.45 -9.95 -9.87 -9.85 -8.89 -8.88 Symmetry: ag au au ag ag ag au ag au au ============================================================================================ ATOM# 1Cu: 43.83 22.78 45.15 33.39 16.72 6.85 0.30 1.12 14.15 14.85 s orbitals: 2.96 0.00 4.40 0.00 4.71 0.00 0.00 0.00 0.16 0.29 p orbitals: 0.03 0.42 -0.04 0.05 1.50 4.12 0.07 0.25 2.49 1.21 d orbitals: 40.84 22.37 40.78 33.34 10.51 2.72 0.23 0.87 11.50 13.35 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 43.83 22.78 45.15 33.39 16.72 6.85 0.30 1.12 14.15 14.85 s orbitals: 2.96 0.00 4.40 0.00 4.71 0.00 0.00 0.00 0.16 0.29 p orbitals: 0.03 0.42 -0.04 0.05 1.50 4.12 0.07 0.25 2.49 1.21 d orbitals: 40.84 22.37 40.78 33.34 10.51 2.72 0.23 0.87 11.50 13.35 -------------------------------------------------------------------------------------------- ATOM# 3N : 1.67 9.54 2.45 6.36 0.08 -0.01 1.31 1.54 1.19 2.85 s orbitals: 0.30 0.00 0.44 0.00 0.01 0.00 0.00 0.00 0.29 0.70 p orbitals: 1.36 9.48 2.00 6.29 0.07 -0.05 1.12 1.36 0.87 2.13 d orbitals: 0.01 0.06 0.01 0.07 0.00 0.03 0.19 0.18 0.03 0.03 -------------------------------------------------------------------------------------------- ATOM# 4N : 1.67 9.54 2.45 6.36 0.08 -0.01 1.31 1.54 1.19 2.85 s orbitals: 0.30 0.00 0.44 0.00 0.01 0.00 0.00 0.00 0.29 0.70 p orbitals: 1.36 9.48 2.00 6.29 0.07 -0.05 1.12 1.36 0.87 2.13 d orbitals: 0.01 0.06 0.01 0.07 0.00 0.03 0.19 0.18 0.03 0.03 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.06 8.29 0.10 5.98 0.01 0.24 1.27 0.95 0.10 0.06 s orbitals: 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 p orbitals: 0.05 8.28 0.09 5.98 0.00 0.22 1.04 0.72 0.08 0.04 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.01 0.23 0.22 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.06 8.29 0.10 5.98 0.01 0.24 1.27 0.95 0.10 0.06 s orbitals: 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 p orbitals: 0.05 8.28 0.09 5.98 0.00 0.22 1.04 0.72 0.08 0.04 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.01 0.23 0.22 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.12 3.47 0.17 3.61 0.03 1.38 15.82 14.00 0.02 0.28 s orbitals: 0.01 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.02 p orbitals: 0.10 3.41 0.14 3.57 0.03 1.35 15.70 13.89 0.01 0.23 d orbitals: 0.01 0.06 0.02 0.04 0.00 0.01 0.11 0.11 0.01 0.02 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.12 3.47 0.17 3.61 0.03 1.38 15.82 14.00 0.02 0.28 s orbitals: 0.01 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.02 p orbitals: 0.10 3.41 0.14 3.57 0.03 1.35 15.70 13.89 0.01 0.23 d orbitals: 0.01 0.06 0.02 0.04 0.00 0.01 0.11 0.11 0.01 0.02 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.06 0.47 0.10 0.30 0.02 0.67 12.96 12.66 0.26 0.11 s orbitals: 0.03 0.00 0.04 0.00 0.01 0.02 0.00 0.00 0.04 0.01 p orbitals: 0.02 0.31 0.04 0.18 0.01 0.65 12.95 12.65 0.21 0.08 d orbitals: 0.01 0.16 0.02 0.12 0.00 0.00 0.00 0.00 0.01 0.02 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.06 0.47 0.10 0.30 0.02 0.67 12.96 12.66 0.26 0.11 s orbitals: 0.03 0.00 0.04 0.00 0.01 0.02 0.00 0.00 0.04 0.01 p orbitals: 0.02 0.31 0.04 0.18 0.01 0.65 12.95 12.65 0.21 0.08 d orbitals: 0.01 0.16 0.02 0.12 0.00 0.00 0.00 0.00 0.01 0.02 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.11 0.49 0.17 0.14 0.02 1.00 18.26 17.36 0.04 0.18 s orbitals: 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.03 p orbitals: 0.09 0.41 0.14 0.07 0.02 0.99 18.17 17.29 0.04 0.15 d orbitals: 0.00 0.07 0.00 0.06 0.00 0.01 0.09 0.07 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.11 0.49 0.17 0.14 0.02 1.00 18.26 17.36 0.04 0.18 s orbitals: 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.03 p orbitals: 0.09 0.41 0.14 0.07 0.02 0.99 18.17 17.29 0.04 0.15 d orbitals: 0.00 0.07 0.00 0.06 0.00 0.01 0.09 0.07 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.02 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.04 0.06 s orbitals: 0.02 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.04 0.06 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.02 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.04 0.06 s orbitals: 0.02 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.04 0.06 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.02 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.02 0.08 s orbitals: 0.02 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.02 0.08 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.02 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.02 0.08 s orbitals: 0.02 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.02 0.08 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.04 s orbitals: 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.04 s orbitals: 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.02 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.06 s orbitals: 0.02 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.02 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.06 s orbitals: 0.02 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 21S : 1.92 2.45 1.31 0.18 27.32 35.90 0.07 2.16 31.62 29.20 s orbitals: 0.20 0.46 0.00 0.00 2.18 0.00 0.00 0.00 0.03 0.01 p orbitals: 1.65 1.87 1.30 0.18 25.04 35.87 0.06 2.16 31.59 29.19 d orbitals: 0.07 0.12 0.00 0.00 0.10 0.03 0.00 0.00 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 1.92 2.45 1.31 0.18 27.32 35.90 0.07 2.16 31.62 29.20 s orbitals: 0.20 0.46 0.00 0.00 2.18 0.00 0.00 0.00 0.03 0.01 p orbitals: 1.65 1.87 1.30 0.18 25.04 35.87 0.06 2.16 31.59 29.19 d orbitals: 0.07 0.12 0.00 0.00 0.10 0.03 0.00 0.00 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 1.73 2.13 0.17 0.02 3.86 1.38 0.02 0.07 0.74 0.68 s orbitals: 0.06 0.07 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 p orbitals: 1.65 2.05 0.15 0.02 3.65 1.24 0.02 0.07 0.61 0.56 d orbitals: 0.01 0.01 0.01 0.00 0.09 0.14 0.00 0.01 0.13 0.12 -------------------------------------------------------------------------------------------- ATOM# 24C : 1.73 2.13 0.17 0.02 3.86 1.38 0.02 0.07 0.74 0.68 s orbitals: 0.06 0.07 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 p orbitals: 1.65 2.05 0.15 0.02 3.65 1.24 0.02 0.07 0.61 0.56 d orbitals: 0.01 0.01 0.01 0.00 0.09 0.14 0.00 0.01 0.13 0.12 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.02 0.06 0.00 0.00 1.82 0.00 0.00 0.00 0.84 0.37 s orbitals: 0.02 0.06 0.00 0.00 1.82 0.00 0.00 0.00 0.84 0.37 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.02 0.06 0.00 0.00 1.82 0.00 0.00 0.00 0.84 0.37 s orbitals: 0.02 0.06 0.00 0.00 1.82 0.00 0.00 0.00 0.84 0.37 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.23 0.16 0.13 0.02 0.05 1.29 0.01 0.06 0.00 1.06 s orbitals: 0.23 0.16 0.13 0.02 0.05 1.29 0.01 0.06 0.00 1.06 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.23 0.16 0.13 0.02 0.05 1.29 0.01 0.06 0.00 1.06 s orbitals: 0.23 0.16 0.13 0.02 0.05 1.29 0.01 0.06 0.00 1.06 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.19 0.16 0.14 0.02 0.07 1.22 0.00 0.08 0.94 0.13 s orbitals: 0.19 0.16 0.14 0.02 0.07 1.22 0.00 0.08 0.94 0.13 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.19 0.16 0.14 0.02 0.07 1.22 0.00 0.08 0.94 0.13 s orbitals: 0.19 0.16 0.14 0.02 0.07 1.22 0.00 0.08 0.94 0.13 -------------------------------------------------------------------------------------------- Alpha MO: 91 92 93 94 95 96 97 98 99 100 LUMO LUMO+1 LUMO+2 LUMO+3 LUMO+4 LUMO+5 LUMO+6 LUMO+7 LUMO+8 LUMO+9 Energy(eV): -3.34 -2.97 -2.94 -2.72 -1.98 -1.88 -1.69 -1.38 -0.99 -0.79 Symmetry: au ag ag au ag au au ag ag au ============================================================================================ ATOM# 1Cu: 15.45 9.83 33.66 4.85 1.55 0.94 38.34 1.54 2.15 11.50 s orbitals: 0.01 8.34 32.13 0.05 0.02 0.66 38.57 0.47 1.01 11.36 p orbitals: 15.20 0.98 0.55 4.26 1.37 0.03 -1.08 0.30 1.04 -0.30 d orbitals: 0.24 0.51 0.98 0.54 0.17 0.25 0.85 0.76 0.10 0.45 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 15.45 9.83 33.66 4.85 1.55 0.94 38.34 1.54 2.15 11.50 s orbitals: 0.01 8.34 32.13 0.05 0.02 0.66 38.57 0.47 1.01 11.36 p orbitals: 15.20 0.98 0.55 4.26 1.37 0.03 -1.08 0.30 1.04 -0.30 d orbitals: 0.24 0.51 0.98 0.54 0.17 0.25 0.85 0.76 0.10 0.45 -------------------------------------------------------------------------------------------- ATOM# 3N : 3.15 6.65 2.20 4.38 5.51 7.10 0.20 -0.05 0.38 0.56 s orbitals: 0.00 0.00 -0.03 0.00 0.00 0.00 -0.31 -0.08 0.06 -0.24 p orbitals: 3.03 6.50 2.18 4.24 5.35 6.99 0.43 0.02 0.27 0.78 d orbitals: 0.13 0.16 0.06 0.14 0.16 0.11 0.08 0.01 0.04 0.01 -------------------------------------------------------------------------------------------- ATOM# 4N : 3.15 6.65 2.20 4.38 5.51 7.10 0.20 -0.05 0.38 0.56 s orbitals: 0.00 0.00 -0.03 0.00 0.00 0.00 -0.31 -0.08 0.06 -0.24 p orbitals: 3.03 6.50 2.18 4.24 5.35 6.99 0.43 0.02 0.27 0.78 d orbitals: 0.13 0.16 0.06 0.14 0.16 0.11 0.08 0.01 0.04 0.01 -------------------------------------------------------------------------------------------- ATOM# 5N : 3.36 7.43 1.96 6.60 1.32 0.85 -0.83 0.02 -3.09 -2.99 s orbitals: 0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.77 -0.03 -1.16 -0.54 p orbitals: 3.26 7.28 1.94 6.49 1.08 0.62 -0.13 0.04 -2.04 -2.53 d orbitals: 0.10 0.16 0.06 0.11 0.24 0.24 0.07 0.02 0.11 0.08 -------------------------------------------------------------------------------------------- ATOM# 6N : 3.36 7.43 1.96 6.60 1.32 0.85 -0.83 0.02 -3.09 -2.99 s orbitals: 0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.77 -0.03 -1.16 -0.54 p orbitals: 3.26 7.28 1.94 6.49 1.08 0.62 -0.13 0.04 -2.04 -2.53 d orbitals: 0.10 0.16 0.06 0.11 0.24 0.24 0.07 0.02 0.11 0.08 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.79 0.20 0.10 0.78 22.73 21.92 0.30 0.43 0.24 0.27 s orbitals: 0.00 -0.02 -0.06 0.00 0.00 0.00 -0.20 0.00 0.13 0.20 p orbitals: 0.74 0.05 0.10 0.59 22.59 21.78 0.41 0.43 0.03 0.02 d orbitals: 0.05 0.17 0.06 0.19 0.14 0.14 0.08 0.01 0.08 0.05 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.79 0.20 0.10 0.78 22.73 21.92 0.30 0.43 0.24 0.27 s orbitals: 0.00 -0.02 -0.06 0.00 0.00 0.00 -0.20 0.00 0.13 0.20 p orbitals: 0.74 0.05 0.10 0.59 22.59 21.78 0.41 0.43 0.03 0.02 d orbitals: 0.05 0.17 0.06 0.19 0.14 0.14 0.08 0.01 0.08 0.05 -------------------------------------------------------------------------------------------- ATOM# 9C : 10.06 19.19 5.16 14.01 0.86 1.73 -0.25 -0.02 0.89 1.85 s orbitals: 0.00 -0.03 -0.17 0.00 0.00 -0.01 -0.57 -0.10 -0.48 0.18 p orbitals: 10.02 19.11 5.29 13.90 0.69 1.55 0.25 0.07 1.31 1.64 d orbitals: 0.03 0.11 0.05 0.11 0.17 0.19 0.08 0.01 0.05 0.03 -------------------------------------------------------------------------------------------- ATOM# 10C : 10.06 19.19 5.16 14.01 0.86 1.73 -0.25 -0.02 0.89 1.85 s orbitals: 0.00 -0.03 -0.17 0.00 0.00 -0.01 -0.57 -0.10 -0.48 0.18 p orbitals: 10.02 19.11 5.29 13.90 0.69 1.55 0.25 0.07 1.31 1.64 d orbitals: 0.03 0.11 0.05 0.11 0.17 0.19 0.08 0.01 0.05 0.03 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.70 4.79 1.21 8.22 17.13 14.33 0.63 0.42 1.19 0.97 s orbitals: 0.00 -0.01 -0.05 0.00 0.00 0.00 -0.38 -0.02 -0.30 -0.07 p orbitals: 0.64 4.71 1.21 8.16 16.89 14.10 0.93 0.42 1.40 1.00 d orbitals: 0.06 0.10 0.04 0.07 0.24 0.24 0.08 0.02 0.10 0.05 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.70 4.79 1.21 8.22 17.13 14.33 0.63 0.42 1.19 0.97 s orbitals: 0.00 -0.01 -0.05 0.00 0.00 0.00 -0.38 -0.02 -0.30 -0.07 p orbitals: 0.64 4.71 1.21 8.16 16.89 14.10 0.93 0.42 1.40 1.00 d orbitals: 0.06 0.10 0.04 0.07 0.24 0.24 0.08 0.02 0.10 0.05 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 0.10 0.35 0.00 0.02 0.00 0.81 0.52 0.99 0.42 s orbitals: 0.00 0.10 0.35 0.00 0.02 0.00 0.81 0.52 0.99 0.42 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.10 0.35 0.00 0.02 0.00 0.81 0.52 0.99 0.42 s orbitals: 0.00 0.10 0.35 0.00 0.02 0.00 0.81 0.52 0.99 0.42 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.09 0.55 0.00 0.00 0.02 1.04 0.81 1.66 0.83 s orbitals: 0.00 0.09 0.55 0.00 0.00 0.02 1.04 0.81 1.66 0.83 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.09 0.55 0.00 0.00 0.02 1.04 0.81 1.66 0.83 s orbitals: 0.00 0.09 0.55 0.00 0.00 0.02 1.04 0.81 1.66 0.83 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.12 0.49 0.00 0.01 0.08 9.08 2.13 39.41 35.81 s orbitals: 0.00 0.12 0.49 0.00 0.01 0.08 9.08 2.13 39.41 35.81 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.00 0.12 0.49 0.00 0.01 0.08 9.08 2.13 39.41 35.81 s orbitals: 0.00 0.12 0.49 0.00 0.01 0.08 9.08 2.13 39.41 35.81 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.03 0.14 0.00 0.00 0.01 1.22 0.21 2.14 1.12 s orbitals: 0.00 0.03 0.14 0.00 0.00 0.01 1.22 0.21 2.14 1.12 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.03 0.14 0.00 0.00 0.01 1.22 0.21 2.14 1.12 s orbitals: 0.00 0.03 0.14 0.00 0.00 0.01 1.22 0.21 2.14 1.12 -------------------------------------------------------------------------------------------- ATOM# 21S : 9.88 0.33 0.53 6.79 0.49 1.83 -0.72 27.13 2.28 -0.46 s orbitals: 0.58 -0.59 -2.01 0.34 0.02 0.07 0.00 1.03 -0.04 0.00 p orbitals: 8.01 0.88 2.48 5.69 0.41 1.60 -1.10 23.51 1.98 -0.65 d orbitals: 1.29 0.04 0.07 0.76 0.06 0.17 0.38 2.60 0.34 0.19 -------------------------------------------------------------------------------------------- ATOM# 22S : 9.88 0.33 0.53 6.79 0.49 1.83 -0.72 27.13 2.28 -0.46 s orbitals: 0.58 -0.59 -2.01 0.34 0.02 0.07 0.00 1.03 -0.04 0.00 p orbitals: 8.01 0.88 2.48 5.69 0.41 1.60 -1.10 23.51 1.98 -0.65 d orbitals: 1.29 0.04 0.07 0.76 0.06 0.17 0.38 2.60 0.34 0.19 -------------------------------------------------------------------------------------------- ATOM# 23C : 3.62 0.94 2.06 2.37 0.12 0.61 0.13 10.92 0.27 0.15 s orbitals: 0.23 0.01 -0.50 0.12 -0.02 0.02 0.00 0.74 -0.10 0.00 p orbitals: 3.39 0.92 2.52 2.24 0.14 0.59 0.11 10.13 0.36 0.15 d orbitals: 0.00 0.01 0.04 0.00 0.00 0.00 0.03 0.05 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 24C : 3.62 0.94 2.06 2.37 0.12 0.61 0.13 10.92 0.27 0.15 s orbitals: 0.23 0.01 -0.50 0.12 -0.02 0.02 0.00 0.74 -0.10 0.00 p orbitals: 3.39 0.92 2.52 2.24 0.14 0.59 0.11 10.13 0.36 0.15 d orbitals: 0.00 0.01 0.04 0.00 0.00 0.00 0.03 0.05 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 25H : 1.69 0.31 1.32 0.97 0.01 0.18 0.00 1.15 1.27 0.00 s orbitals: 1.69 0.31 1.32 0.97 0.01 0.18 0.00 1.15 1.27 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 1.69 0.31 1.32 0.97 0.01 0.18 0.00 1.15 1.27 0.00 s orbitals: 1.69 0.31 1.32 0.97 0.01 0.18 0.00 1.15 1.27 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.65 0.02 0.07 0.45 0.23 0.21 0.07 2.29 0.07 -0.01 s orbitals: 0.65 0.02 0.07 0.45 0.23 0.21 0.07 2.29 0.07 -0.01 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.65 0.02 0.07 0.45 0.23 0.21 0.07 2.29 0.07 -0.01 s orbitals: 0.65 0.02 0.07 0.45 0.23 0.21 0.07 2.29 0.07 -0.01 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.64 -0.02 0.20 0.58 0.00 0.18 0.00 2.48 0.14 -0.02 s orbitals: 0.64 -0.02 0.20 0.58 0.00 0.18 0.00 2.48 0.14 -0.02 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.64 -0.02 0.20 0.58 0.00 0.18 0.00 2.48 0.14 -0.02 s orbitals: 0.64 -0.02 0.20 0.58 0.00 0.18 0.00 2.48 0.14 -0.02 -------------------------------------------------------------------------------------------- Alpha MO: 101 102 103 104 105 106 107 108 109 110 LUMO+10 LUMO+11 LUMO+12 LUMO+13 LUMO+14 LUMO+15 LUMO+16 LUMO+17 LUMO+18 LUMO+19 Energy(eV): -0.23 -0.11 0.08 0.16 0.61 0.64 0.89 0.96 1.24 1.31 Symmetry: ag au ag au au ag au ag au ag ============================================================================================ ATOM# 1Cu: 29.33 10.60 19.21 22.23 16.79 9.90 10.74 4.95 10.27 9.72 s orbitals: 21.63 3.47 1.59 19.01 2.90 3.91 5.77 0.04 8.71 1.36 p orbitals: 6.86 6.86 17.40 2.95 13.70 5.87 4.98 4.86 1.43 8.16 d orbitals: 0.84 0.28 0.22 0.26 0.20 0.12 0.00 0.05 0.14 0.19 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 29.33 10.60 19.21 22.23 16.79 9.90 10.74 4.95 10.27 9.72 s orbitals: 21.63 3.47 1.59 19.01 2.90 3.91 5.77 0.04 8.71 1.36 p orbitals: 6.86 6.86 17.40 2.95 13.70 5.87 4.98 4.86 1.43 8.16 d orbitals: 0.84 0.28 0.22 0.26 0.20 0.12 0.00 0.05 0.14 0.19 -------------------------------------------------------------------------------------------- ATOM# 3N : -0.16 -0.39 0.65 -0.07 -0.02 -0.44 -0.62 -0.34 -0.70 0.40 s orbitals: -0.18 0.09 -0.06 0.41 -0.01 -0.31 -0.25 -0.31 -1.00 0.01 p orbitals: 0.01 -0.53 0.67 -0.55 -0.09 -0.22 -0.46 -0.20 0.03 0.31 d orbitals: 0.01 0.05 0.04 0.06 0.08 0.09 0.09 0.17 0.26 0.08 -------------------------------------------------------------------------------------------- ATOM# 4N : -0.16 -0.39 0.65 -0.07 -0.02 -0.44 -0.62 -0.34 -0.70 0.40 s orbitals: -0.18 0.09 -0.06 0.41 -0.01 -0.31 -0.25 -0.31 -1.00 0.01 p orbitals: 0.01 -0.53 0.67 -0.55 -0.09 -0.22 -0.46 -0.20 0.03 0.31 d orbitals: 0.01 0.05 0.04 0.06 0.08 0.09 0.09 0.17 0.26 0.08 -------------------------------------------------------------------------------------------- ATOM# 5N : -0.44 0.04 -0.03 -0.22 -0.34 -1.30 -1.41 -0.23 -0.30 0.71 s orbitals: 0.00 -0.03 -0.10 0.04 -0.39 -1.40 -1.54 -0.07 -0.26 0.13 p orbitals: -0.45 0.02 0.03 -0.29 0.02 -0.04 0.01 -0.20 -0.06 0.50 d orbitals: 0.02 0.05 0.03 0.02 0.04 0.14 0.13 0.03 0.02 0.08 -------------------------------------------------------------------------------------------- ATOM# 6N : -0.44 0.04 -0.03 -0.22 -0.34 -1.30 -1.41 -0.23 -0.30 0.71 s orbitals: 0.00 -0.03 -0.10 0.04 -0.39 -1.40 -1.54 -0.07 -0.26 0.13 p orbitals: -0.45 0.02 0.03 -0.29 0.02 -0.04 0.01 -0.20 -0.06 0.50 d orbitals: 0.02 0.05 0.03 0.02 0.04 0.14 0.13 0.03 0.02 0.08 -------------------------------------------------------------------------------------------- ATOM# 7C : -0.30 0.99 0.88 -1.48 0.61 2.32 1.97 2.85 2.95 -1.04 s orbitals: -0.21 0.04 -0.04 0.42 0.18 1.60 1.60 0.60 1.73 2.38 p orbitals: -0.09 0.93 0.88 -1.91 0.40 0.65 0.27 2.03 1.00 -3.50 d orbitals: 0.00 0.01 0.03 0.01 0.03 0.08 0.10 0.21 0.21 0.08 -------------------------------------------------------------------------------------------- ATOM# 8C : -0.30 0.99 0.88 -1.48 0.61 2.32 1.97 2.85 2.95 -1.04 s orbitals: -0.21 0.04 -0.04 0.42 0.18 1.60 1.60 0.60 1.73 2.38 p orbitals: -0.09 0.93 0.88 -1.91 0.40 0.65 0.27 2.03 1.00 -3.50 d orbitals: 0.00 0.01 0.03 0.01 0.03 0.08 0.10 0.21 0.21 0.08 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.11 0.89 1.45 0.27 2.36 4.29 2.27 4.42 5.10 1.35 s orbitals: 0.17 2.15 1.20 0.15 0.93 4.39 1.23 1.06 3.16 0.05 p orbitals: -0.07 -1.33 0.18 0.11 1.36 -0.26 0.93 3.23 1.69 1.19 d orbitals: 0.01 0.06 0.07 0.00 0.07 0.17 0.11 0.12 0.25 0.11 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.11 0.89 1.45 0.27 2.36 4.29 2.27 4.42 5.10 1.35 s orbitals: 0.17 2.15 1.20 0.15 0.93 4.39 1.23 1.06 3.16 0.05 p orbitals: -0.07 -1.33 0.18 0.11 1.36 -0.26 0.93 3.23 1.69 1.19 d orbitals: 0.01 0.06 0.07 0.00 0.07 0.17 0.11 0.12 0.25 0.11 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.46 0.47 0.37 0.66 0.29 3.56 1.93 0.31 1.87 0.27 s orbitals: 0.02 0.50 0.47 0.09 1.15 2.29 3.23 1.25 -0.25 0.74 p orbitals: 0.43 -0.08 -0.13 0.55 -0.91 1.14 -1.46 -1.10 2.05 -0.53 d orbitals: 0.01 0.05 0.03 0.02 0.05 0.13 0.15 0.17 0.07 0.06 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.46 0.47 0.37 0.66 0.29 3.56 1.93 0.31 1.87 0.27 s orbitals: 0.02 0.50 0.47 0.09 1.15 2.29 3.23 1.25 -0.25 0.74 p orbitals: 0.43 -0.08 -0.13 0.55 -0.91 1.14 -1.46 -1.10 2.05 -0.53 d orbitals: 0.01 0.05 0.03 0.02 0.05 0.13 0.15 0.17 0.07 0.06 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.86 0.46 2.55 10.79 0.55 3.62 6.18 0.04 0.39 27.89 s orbitals: 0.86 0.46 2.55 10.79 0.55 3.62 6.18 0.04 0.39 27.89 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.86 0.46 2.55 10.79 0.55 3.62 6.18 0.04 0.39 27.89 s orbitals: 0.86 0.46 2.55 10.79 0.55 3.62 6.18 0.04 0.39 27.89 -------------------------------------------------------------------------------------------- ATOM# 15H : 3.61 18.61 7.30 1.53 1.76 11.92 0.32 10.77 12.87 0.94 s orbitals: 3.61 18.61 7.30 1.53 1.76 11.92 0.32 10.77 12.87 0.94 -------------------------------------------------------------------------------------------- ATOM# 16H : 3.61 18.61 7.30 1.53 1.76 11.92 0.32 10.77 12.87 0.94 s orbitals: 3.61 18.61 7.30 1.53 1.76 11.92 0.32 10.77 12.87 0.94 -------------------------------------------------------------------------------------------- ATOM# 17H : 3.13 0.63 -0.01 1.25 0.21 2.97 2.21 0.67 -0.03 0.44 s orbitals: 3.13 0.63 -0.01 1.25 0.21 2.97 2.21 0.67 -0.03 0.44 -------------------------------------------------------------------------------------------- ATOM# 18H : 3.13 0.63 -0.01 1.25 0.21 2.97 2.21 0.67 -0.03 0.44 s orbitals: 3.13 0.63 -0.01 1.25 0.21 2.97 2.21 0.67 -0.03 0.44 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.02 1.16 0.84 0.33 4.89 8.11 19.58 24.70 13.85 2.56 s orbitals: 0.02 1.16 0.84 0.33 4.89 8.11 19.58 24.70 13.85 2.56 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.02 1.16 0.84 0.33 4.89 8.11 19.58 24.70 13.85 2.56 s orbitals: 0.02 1.16 0.84 0.33 4.89 8.11 19.58 24.70 13.85 2.56 -------------------------------------------------------------------------------------------- ATOM# 21S : 4.75 3.09 4.91 3.83 10.54 0.98 3.35 0.96 1.10 3.78 s orbitals: 0.04 -0.78 0.02 -0.41 -0.18 0.16 0.09 -0.06 -0.03 0.09 p orbitals: 2.77 3.59 3.75 3.26 9.60 0.53 2.89 0.79 0.56 3.53 d orbitals: 1.94 0.28 1.15 0.99 1.12 0.30 0.37 0.24 0.56 0.16 -------------------------------------------------------------------------------------------- ATOM# 22S : 4.75 3.09 4.91 3.83 10.54 0.98 3.35 0.96 1.10 3.78 s orbitals: 0.04 -0.78 0.02 -0.41 -0.18 0.16 0.09 -0.06 -0.03 0.09 p orbitals: 2.77 3.59 3.75 3.26 9.60 0.53 2.89 0.79 0.56 3.53 d orbitals: 1.94 0.28 1.15 0.99 1.12 0.30 0.37 0.24 0.56 0.16 -------------------------------------------------------------------------------------------- ATOM# 23C : 1.89 2.53 2.75 1.93 10.45 0.35 0.39 0.09 -0.16 0.03 s orbitals: -0.40 -1.77 -0.04 -0.98 0.43 -0.22 -0.10 -0.11 -0.33 -0.04 p orbitals: 2.07 4.23 2.63 2.85 9.83 0.53 0.47 0.18 0.15 0.06 d orbitals: 0.21 0.08 0.15 0.06 0.19 0.04 0.02 0.01 0.02 0.01 -------------------------------------------------------------------------------------------- ATOM# 24C : 1.89 2.53 2.75 1.93 10.45 0.35 0.39 0.09 -0.16 0.03 s orbitals: -0.40 -1.77 -0.04 -0.98 0.43 -0.22 -0.10 -0.11 -0.33 -0.04 p orbitals: 2.07 4.23 2.63 2.85 9.83 0.53 0.47 0.18 0.15 0.06 d orbitals: 0.21 0.08 0.15 0.06 0.19 0.04 0.02 0.01 0.02 0.01 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.34 0.82 -0.03 0.83 1.78 1.75 0.02 0.34 1.77 2.84 s orbitals: 0.34 0.82 -0.03 0.83 1.78 1.75 0.02 0.34 1.77 2.84 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.34 0.82 -0.03 0.83 1.78 1.75 0.02 0.34 1.77 2.84 s orbitals: 0.34 0.82 -0.03 0.83 1.78 1.75 0.02 0.34 1.77 2.84 -------------------------------------------------------------------------------------------- ATOM# 27H : 2.12 1.94 6.35 8.08 -0.06 -0.12 1.77 0.11 0.02 0.10 s orbitals: 2.12 1.94 6.35 8.08 -0.06 -0.12 1.77 0.11 0.02 0.10 -------------------------------------------------------------------------------------------- ATOM# 28H : 2.12 1.94 6.35 8.08 -0.06 -0.12 1.77 0.11 0.02 0.10 s orbitals: 2.12 1.94 6.35 8.08 -0.06 -0.12 1.77 0.11 0.02 0.10 -------------------------------------------------------------------------------------------- ATOM# 29H : 4.28 8.17 2.81 0.04 0.18 2.09 1.30 0.37 1.01 0.00 s orbitals: 4.28 8.17 2.81 0.04 0.18 2.09 1.30 0.37 1.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 30H : 4.28 8.17 2.81 0.04 0.18 2.09 1.30 0.37 1.01 0.00 s orbitals: 4.28 8.17 2.81 0.04 0.18 2.09 1.30 0.37 1.01 0.00 -------------------------------------------------------------------------------------------- Alpha MO: 111 112 113 114 115 116 117 118 119 120 LUMO+20 LUMO+21 LUMO+22 LUMO+23 LUMO+24 LUMO+25 LUMO+26 LUMO+27 LUMO+28 LUMO+29 Energy(eV): 1.56 1.60 1.70 1.82 1.85 2.11 2.32 2.35 2.80 3.02 Symmetry: ag au au ag au ag au ag au ag ============================================================================================ ATOM# 1Cu: 10.68 8.21 3.17 6.70 2.69 18.49 5.49 10.32 0.95 11.67 s orbitals: 4.40 4.16 1.79 5.01 0.00 0.17 0.05 0.10 -1.17 0.12 p orbitals: 6.14 3.85 1.06 1.53 2.65 18.02 5.01 10.09 2.11 11.52 d orbitals: 0.14 0.19 0.32 0.15 0.04 0.29 0.43 0.13 0.00 0.04 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 10.68 8.21 3.17 6.70 2.69 18.49 5.49 10.32 0.95 11.67 s orbitals: 4.40 4.16 1.79 5.01 0.00 0.17 0.05 0.10 -1.17 0.12 p orbitals: 6.14 3.85 1.06 1.53 2.65 18.02 5.01 10.09 2.11 11.52 d orbitals: 0.14 0.19 0.32 0.15 0.04 0.29 0.43 0.13 0.00 0.04 -------------------------------------------------------------------------------------------- ATOM# 3N : -1.82 0.27 0.27 0.17 0.28 3.91 4.73 1.65 1.26 -1.64 s orbitals: -1.97 -0.01 0.12 0.07 -0.04 -0.03 0.06 -0.03 -0.08 0.16 p orbitals: 0.16 0.23 0.12 0.07 0.28 3.60 4.39 1.55 1.04 -1.86 d orbitals: 0.00 0.06 0.04 0.03 0.04 0.34 0.28 0.13 0.30 0.06 -------------------------------------------------------------------------------------------- ATOM# 4N : -1.82 0.27 0.27 0.17 0.28 3.91 4.73 1.65 1.26 -1.64 s orbitals: -1.97 -0.01 0.12 0.07 -0.04 -0.03 0.06 -0.03 -0.08 0.16 p orbitals: 0.16 0.23 0.12 0.07 0.28 3.60 4.39 1.55 1.04 -1.86 d orbitals: 0.00 0.06 0.04 0.03 0.04 0.34 0.28 0.13 0.30 0.06 -------------------------------------------------------------------------------------------- ATOM# 5N : -0.17 0.55 -0.08 -0.13 0.08 1.84 5.33 1.61 0.33 -1.27 s orbitals: 0.02 0.04 -0.01 -0.03 0.04 -0.02 0.11 -0.09 -2.31 -2.95 p orbitals: -0.19 0.44 -0.07 -0.10 0.03 1.72 4.85 1.52 2.28 1.51 d orbitals: 0.00 0.06 0.00 0.00 0.01 0.14 0.38 0.17 0.36 0.17 -------------------------------------------------------------------------------------------- ATOM# 6N : -0.17 0.55 -0.08 -0.13 0.08 1.84 5.33 1.61 0.33 -1.27 s orbitals: 0.02 0.04 -0.01 -0.03 0.04 -0.02 0.11 -0.09 -2.31 -2.95 p orbitals: -0.19 0.44 -0.07 -0.10 0.03 1.72 4.85 1.52 2.28 1.51 d orbitals: 0.00 0.06 0.00 0.00 0.01 0.14 0.38 0.17 0.36 0.17 -------------------------------------------------------------------------------------------- ATOM# 7C : 5.57 0.05 1.26 -0.08 0.31 1.70 6.09 1.37 8.95 1.80 s orbitals: 1.14 0.59 0.25 0.03 1.21 0.23 0.07 -0.02 -0.08 1.63 p orbitals: 4.38 -0.60 0.99 -0.10 -0.94 1.35 5.56 1.22 8.76 -0.02 d orbitals: 0.05 0.07 0.02 0.00 0.03 0.12 0.46 0.16 0.27 0.19 -------------------------------------------------------------------------------------------- ATOM# 8C : 5.57 0.05 1.26 -0.08 0.31 1.70 6.09 1.37 8.95 1.80 s orbitals: 1.14 0.59 0.25 0.03 1.21 0.23 0.07 -0.02 -0.08 1.63 p orbitals: 4.38 -0.60 0.99 -0.10 -0.94 1.35 5.56 1.22 8.76 -0.02 d orbitals: 0.05 0.07 0.02 0.00 0.03 0.12 0.46 0.16 0.27 0.19 -------------------------------------------------------------------------------------------- ATOM# 9C : 3.56 0.60 1.55 0.31 0.55 2.58 3.12 1.46 20.72 12.77 s orbitals: 0.07 0.31 0.14 0.09 0.02 1.90 1.73 0.28 0.22 0.04 p orbitals: 3.45 0.26 1.39 0.22 0.47 0.51 1.11 1.03 19.87 12.40 d orbitals: 0.04 0.04 0.02 0.01 0.06 0.17 0.28 0.15 0.62 0.34 -------------------------------------------------------------------------------------------- ATOM# 10C : 3.56 0.60 1.55 0.31 0.55 2.58 3.12 1.46 20.72 12.77 s orbitals: 0.07 0.31 0.14 0.09 0.02 1.90 1.73 0.28 0.22 0.04 p orbitals: 3.45 0.26 1.39 0.22 0.47 0.51 1.11 1.03 19.87 12.40 d orbitals: 0.04 0.04 0.02 0.01 0.06 0.17 0.28 0.15 0.62 0.34 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.23 0.18 0.03 0.05 0.21 4.71 11.83 5.28 6.36 12.96 s orbitals: 0.96 0.37 -0.07 -0.03 0.01 0.44 1.77 0.45 -1.06 0.72 p orbitals: -0.77 -0.24 0.09 0.08 0.19 4.14 9.49 4.64 7.11 11.92 d orbitals: 0.04 0.06 0.01 0.00 0.00 0.13 0.57 0.20 0.31 0.33 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.23 0.18 0.03 0.05 0.21 4.71 11.83 5.28 6.36 12.96 s orbitals: 0.96 0.37 -0.07 -0.03 0.01 0.44 1.77 0.45 -1.06 0.72 p orbitals: -0.77 -0.24 0.09 0.08 0.19 4.14 9.49 4.64 7.11 11.92 d orbitals: 0.04 0.06 0.01 0.00 0.00 0.13 0.57 0.20 0.31 0.33 -------------------------------------------------------------------------------------------- ATOM# 13H : 1.31 6.63 1.37 1.45 10.45 0.51 3.23 2.44 0.37 1.94 s orbitals: 1.31 6.63 1.37 1.45 10.45 0.51 3.23 2.44 0.37 1.94 -------------------------------------------------------------------------------------------- ATOM# 14H : 1.31 6.63 1.37 1.45 10.45 0.51 3.23 2.44 0.37 1.94 s orbitals: 1.31 6.63 1.37 1.45 10.45 0.51 3.23 2.44 0.37 1.94 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.80 0.51 0.52 0.62 2.14 3.03 0.44 0.08 0.15 2.19 s orbitals: 0.80 0.51 0.52 0.62 2.14 3.03 0.44 0.08 0.15 2.19 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.80 0.51 0.52 0.62 2.14 3.03 0.44 0.08 0.15 2.19 s orbitals: 0.80 0.51 0.52 0.62 2.14 3.03 0.44 0.08 0.15 2.19 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.04 0.02 0.09 0.17 0.17 0.04 0.49 0.30 0.58 1.62 s orbitals: 0.04 0.02 0.09 0.17 0.17 0.04 0.49 0.30 0.58 1.62 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.04 0.02 0.09 0.17 0.17 0.04 0.49 0.30 0.58 1.62 s orbitals: 0.04 0.02 0.09 0.17 0.17 0.04 0.49 0.30 0.58 1.62 -------------------------------------------------------------------------------------------- ATOM# 19H : 6.33 2.68 0.20 0.03 0.19 1.31 1.15 0.01 3.48 3.88 s orbitals: 6.33 2.68 0.20 0.03 0.19 1.31 1.15 0.01 3.48 3.88 -------------------------------------------------------------------------------------------- ATOM# 20H : 6.33 2.68 0.20 0.03 0.19 1.31 1.15 0.01 3.48 3.88 s orbitals: 6.33 2.68 0.20 0.03 0.19 1.31 1.15 0.01 3.48 3.88 -------------------------------------------------------------------------------------------- ATOM# 21S : 1.66 2.54 2.67 5.14 0.26 3.31 1.00 0.65 3.35 1.62 s orbitals: 0.32 0.00 0.01 0.20 -0.02 0.00 -0.15 0.01 -0.08 -0.02 p orbitals: 0.77 1.48 1.56 4.76 -0.11 1.59 0.91 0.40 3.23 0.08 d orbitals: 0.57 1.06 1.10 0.19 0.39 1.72 0.25 0.24 0.20 1.56 -------------------------------------------------------------------------------------------- ATOM# 22S : 1.66 2.54 2.67 5.14 0.26 3.31 1.00 0.65 3.35 1.62 s orbitals: 0.32 0.00 0.01 0.20 -0.02 0.00 -0.15 0.01 -0.08 -0.02 p orbitals: 0.77 1.48 1.56 4.76 -0.11 1.59 0.91 0.40 3.23 0.08 d orbitals: 0.57 1.06 1.10 0.19 0.39 1.72 0.25 0.24 0.20 1.56 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.89 2.87 6.99 3.62 2.57 1.22 0.42 3.00 0.62 0.42 s orbitals: -1.84 -1.46 -0.23 -2.06 -1.16 -0.01 -0.18 0.00 -0.02 -0.05 p orbitals: 2.68 4.12 6.88 5.53 3.58 1.17 0.59 2.91 0.63 0.42 d orbitals: 0.06 0.21 0.34 0.16 0.15 0.06 0.02 0.09 0.01 0.05 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.89 2.87 6.99 3.62 2.57 1.22 0.42 3.00 0.62 0.42 s orbitals: -1.84 -1.46 -0.23 -2.06 -1.16 -0.01 -0.18 0.00 -0.02 -0.05 p orbitals: 2.68 4.12 6.88 5.53 3.58 1.17 0.59 2.91 0.63 0.42 d orbitals: 0.06 0.21 0.34 0.16 0.15 0.06 0.02 0.09 0.01 0.05 -------------------------------------------------------------------------------------------- ATOM# 25H : 16.33 17.91 10.21 3.96 2.61 0.52 3.40 0.25 0.19 0.80 s orbitals: 16.33 17.91 10.21 3.96 2.61 0.52 3.40 0.25 0.19 0.80 -------------------------------------------------------------------------------------------- ATOM# 26H : 16.33 17.91 10.21 3.96 2.61 0.52 3.40 0.25 0.19 0.80 s orbitals: 16.33 17.91 10.21 3.96 2.61 0.52 3.40 0.25 0.19 0.80 -------------------------------------------------------------------------------------------- ATOM# 27H : 3.03 0.64 7.94 13.14 19.67 3.33 0.13 11.46 2.09 0.51 s orbitals: 3.03 0.64 7.94 13.14 19.67 3.33 0.13 11.46 2.09 0.51 -------------------------------------------------------------------------------------------- ATOM# 28H : 3.03 0.64 7.94 13.14 19.67 3.33 0.13 11.46 2.09 0.51 s orbitals: 3.03 0.64 7.94 13.14 19.67 3.33 0.13 11.46 2.09 0.51 -------------------------------------------------------------------------------------------- ATOM# 29H : 1.55 6.35 13.81 14.84 7.82 3.50 3.15 10.11 0.60 0.70 s orbitals: 1.55 6.35 13.81 14.84 7.82 3.50 3.15 10.11 0.60 0.70 -------------------------------------------------------------------------------------------- ATOM# 30H : 1.55 6.35 13.81 14.84 7.82 3.50 3.15 10.11 0.60 0.70 s orbitals: 1.55 6.35 13.81 14.84 7.82 3.50 3.15 10.11 0.60 0.70 -------------------------------------------------------------------------------------------- Alpha MO: 121 122 123 124 125 126 127 128 129 130 LUMO+30 LUMO+31 LUMO+32 LUMO+33 LUMO+34 LUMO+35 LUMO+36 LUMO+37 LUMO+38 LUMO+39 Energy(eV): 3.17 3.25 3.86 5.01 5.12 5.21 5.47 5.95 6.23 6.74 Symmetry: ag au ag ag au ag au au ag ag ============================================================================================ ATOM# 1Cu: 9.69 17.01 23.91 -0.55 1.87 1.90 0.14 1.29 7.67 2.04 s orbitals: 2.00 0.05 6.15 -1.10 -0.08 -0.77 -2.47 -0.15 0.51 1.03 p orbitals: 7.33 16.61 17.86 -1.13 -3.82 0.56 2.63 0.54 6.50 0.52 d orbitals: 0.36 0.36 -0.10 1.69 5.78 2.11 -0.01 0.90 0.67 0.48 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 9.69 17.01 23.91 -0.55 1.87 1.90 0.14 1.29 7.67 2.04 s orbitals: 2.00 0.05 6.15 -1.10 -0.08 -0.77 -2.47 -0.15 0.51 1.03 p orbitals: 7.33 16.61 17.86 -1.13 -3.82 0.56 2.63 0.54 6.50 0.52 d orbitals: 0.36 0.36 -0.10 1.69 5.78 2.11 -0.01 0.90 0.67 0.48 -------------------------------------------------------------------------------------------- ATOM# 3N : -0.11 -4.25 -2.28 -6.24 -0.54 -2.62 -5.54 -0.17 -11.32 0.51 s orbitals: 0.66 0.02 0.27 -3.33 -0.32 -1.74 -5.59 -0.21 -5.05 -0.25 p orbitals: -0.99 -4.37 -2.89 -2.97 -0.43 -1.01 -0.06 0.03 -6.34 0.65 d orbitals: 0.22 0.10 0.35 0.06 0.22 0.13 0.11 0.01 0.07 0.10 -------------------------------------------------------------------------------------------- ATOM# 4N : -0.11 -4.25 -2.28 -6.24 -0.54 -2.62 -5.54 -0.17 -11.32 0.51 s orbitals: 0.66 0.02 0.27 -3.33 -0.32 -1.74 -5.59 -0.21 -5.05 -0.25 p orbitals: -0.99 -4.37 -2.89 -2.97 -0.43 -1.01 -0.06 0.03 -6.34 0.65 d orbitals: 0.22 0.10 0.35 0.06 0.22 0.13 0.11 0.01 0.07 0.10 -------------------------------------------------------------------------------------------- ATOM# 5N : 2.91 0.16 1.20 -0.36 -2.01 -2.01 1.63 0.19 -5.66 0.51 s orbitals: -0.84 -0.57 0.15 -0.12 -0.76 -1.47 -0.69 -0.07 -2.92 0.07 p orbitals: 3.36 0.63 0.90 -0.62 -1.26 -0.69 1.26 0.22 -3.12 0.16 d orbitals: 0.40 0.09 0.15 0.38 0.00 0.14 1.07 0.04 0.39 0.29 -------------------------------------------------------------------------------------------- ATOM# 6N : 2.91 0.16 1.20 -0.36 -2.01 -2.01 1.63 0.19 -5.66 0.51 s orbitals: -0.84 -0.57 0.15 -0.12 -0.76 -1.47 -0.69 -0.07 -2.92 0.07 p orbitals: 3.36 0.63 0.90 -0.62 -1.26 -0.69 1.26 0.22 -3.12 0.16 d orbitals: 0.40 0.09 0.15 0.38 0.00 0.14 1.07 0.04 0.39 0.29 -------------------------------------------------------------------------------------------- ATOM# 7C : 13.87 8.78 1.75 5.55 4.52 6.43 3.84 0.48 5.54 0.01 s orbitals: -0.03 1.23 -0.05 1.10 -0.37 0.05 1.58 0.06 1.83 -0.30 p orbitals: 13.52 7.34 1.65 4.42 4.82 6.30 2.26 0.42 3.62 0.31 d orbitals: 0.38 0.21 0.15 0.03 0.07 0.08 -0.01 0.00 0.09 0.01 -------------------------------------------------------------------------------------------- ATOM# 8C : 13.87 8.78 1.75 5.55 4.52 6.43 3.84 0.48 5.54 0.01 s orbitals: -0.03 1.23 -0.05 1.10 -0.37 0.05 1.58 0.06 1.83 -0.30 p orbitals: 13.52 7.34 1.65 4.42 4.82 6.30 2.26 0.42 3.62 0.31 d orbitals: 0.38 0.21 0.15 0.03 0.07 0.08 -0.01 0.00 0.09 0.01 -------------------------------------------------------------------------------------------- ATOM# 9C : 9.10 5.05 3.12 16.98 5.92 9.82 22.69 0.83 24.50 2.82 s orbitals: 2.75 0.90 0.13 5.76 1.72 3.17 8.73 0.40 11.35 0.31 p orbitals: 6.08 4.12 2.75 11.17 4.14 6.57 13.87 0.42 12.88 2.45 d orbitals: 0.26 0.03 0.24 0.06 0.06 0.08 0.09 0.01 0.27 0.06 -------------------------------------------------------------------------------------------- ATOM# 10C : 9.10 5.05 3.12 16.98 5.92 9.82 22.69 0.83 24.50 2.82 s orbitals: 2.75 0.90 0.13 5.76 1.72 3.17 8.73 0.40 11.35 0.31 p orbitals: 6.08 4.12 2.75 11.17 4.14 6.57 13.87 0.42 12.88 2.45 d orbitals: 0.26 0.03 0.24 0.06 0.06 0.08 0.09 0.01 0.27 0.06 -------------------------------------------------------------------------------------------- ATOM# 11C : 1.13 4.29 1.34 5.54 1.19 1.83 13.18 0.01 2.68 3.07 s orbitals: -0.60 0.59 0.30 -1.79 0.75 0.58 -0.98 0.02 0.09 0.28 p orbitals: 1.41 3.61 0.93 7.16 0.44 1.23 13.68 -0.02 2.53 2.65 d orbitals: 0.32 0.09 0.11 0.18 0.00 0.02 0.48 0.01 0.06 0.14 -------------------------------------------------------------------------------------------- ATOM# 12C : 1.13 4.29 1.34 5.54 1.19 1.83 13.18 0.01 2.68 3.07 s orbitals: -0.60 0.59 0.30 -1.79 0.75 0.58 -0.98 0.02 0.09 0.28 p orbitals: 1.41 3.61 0.93 7.16 0.44 1.23 13.68 -0.02 2.53 2.65 d orbitals: 0.32 0.09 0.11 0.18 0.00 0.02 0.48 0.01 0.06 0.14 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.28 5.74 0.08 2.28 -0.03 1.24 0.51 0.02 2.10 -0.13 s orbitals: 0.28 5.74 0.08 2.28 -0.03 1.24 0.51 0.02 2.10 -0.13 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.28 5.74 0.08 2.28 -0.03 1.24 0.51 0.02 2.10 -0.13 s orbitals: 0.28 5.74 0.08 2.28 -0.03 1.24 0.51 0.02 2.10 -0.13 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.24 5.37 0.12 0.36 0.01 2.92 2.34 0.22 5.82 0.22 s orbitals: 0.24 5.37 0.12 0.36 0.01 2.92 2.34 0.22 5.82 0.22 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.24 5.37 0.12 0.36 0.01 2.92 2.34 0.22 5.82 0.22 s orbitals: 0.24 5.37 0.12 0.36 0.01 2.92 2.34 0.22 5.82 0.22 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.13 1.11 0.20 0.01 0.40 0.26 0.29 0.02 0.45 0.16 s orbitals: 0.13 1.11 0.20 0.01 0.40 0.26 0.29 0.02 0.45 0.16 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.13 1.11 0.20 0.01 0.40 0.26 0.29 0.02 0.45 0.16 s orbitals: 0.13 1.11 0.20 0.01 0.40 0.26 0.29 0.02 0.45 0.16 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.77 1.25 0.04 0.06 0.50 0.29 -0.04 0.00 -0.05 0.21 s orbitals: 0.77 1.25 0.04 0.06 0.50 0.29 -0.04 0.00 -0.05 0.21 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.77 1.25 0.04 0.06 0.50 0.29 -0.04 0.00 -0.05 0.21 s orbitals: 0.77 1.25 0.04 0.06 0.50 0.29 -0.04 0.00 -0.05 0.21 -------------------------------------------------------------------------------------------- ATOM# 21S : 2.21 1.64 16.44 23.30 37.78 27.48 9.64 43.26 16.94 34.72 s orbitals: -0.20 -1.08 -1.37 -0.15 -2.54 -0.13 -0.04 0.19 -0.25 0.20 p orbitals: 1.21 1.95 16.23 22.60 38.32 25.19 8.97 40.11 16.18 33.50 d orbitals: 1.20 0.76 1.58 0.85 1.99 2.42 0.71 2.96 1.00 1.01 -------------------------------------------------------------------------------------------- ATOM# 22S : 2.21 1.64 16.44 23.30 37.78 27.48 9.64 43.26 16.94 34.72 s orbitals: -0.20 -1.08 -1.37 -0.15 -2.54 -0.13 -0.04 0.19 -0.25 0.20 p orbitals: 1.21 1.95 16.23 22.60 38.32 25.19 8.97 40.11 16.18 33.50 d orbitals: 1.20 0.76 1.58 0.85 1.99 2.42 0.71 2.96 1.00 1.01 -------------------------------------------------------------------------------------------- ATOM# 23C : 1.99 0.25 -0.53 1.96 -0.14 1.54 0.55 1.40 0.95 1.53 s orbitals: -0.61 0.08 -0.65 0.08 -0.12 0.08 0.01 0.33 0.08 0.59 p orbitals: 2.47 0.15 0.10 1.68 -0.07 1.25 0.52 0.63 0.85 0.50 d orbitals: 0.13 0.02 0.02 0.19 0.06 0.20 0.02 0.43 0.02 0.43 -------------------------------------------------------------------------------------------- ATOM# 24C : 1.99 0.25 -0.53 1.96 -0.14 1.54 0.55 1.40 0.95 1.53 s orbitals: -0.61 0.08 -0.65 0.08 -0.12 0.08 0.01 0.33 0.08 0.59 p orbitals: 2.47 0.15 0.10 1.68 -0.07 1.25 0.52 0.63 0.85 0.50 d orbitals: 0.13 0.02 0.02 0.19 0.06 0.20 0.02 0.43 0.02 0.43 -------------------------------------------------------------------------------------------- ATOM# 25H : 7.20 1.74 3.35 0.33 0.41 0.17 0.21 2.55 0.03 0.92 s orbitals: 7.20 1.74 3.35 0.33 0.41 0.17 0.21 2.55 0.03 0.92 -------------------------------------------------------------------------------------------- ATOM# 26H : 7.20 1.74 3.35 0.33 0.41 0.17 0.21 2.55 0.03 0.92 s orbitals: 7.20 1.74 3.35 0.33 0.41 0.17 0.21 2.55 0.03 0.92 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.52 1.14 0.61 0.06 -0.02 0.68 0.23 -0.10 0.18 1.67 s orbitals: 0.52 1.14 0.61 0.06 -0.02 0.68 0.23 -0.10 0.18 1.67 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.52 1.14 0.61 0.06 -0.02 0.68 0.23 -0.10 0.18 1.67 s orbitals: 0.52 1.14 0.61 0.06 -0.02 0.68 0.23 -0.10 0.18 1.67 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.07 0.73 0.64 0.71 0.14 0.08 0.32 0.00 0.19 1.73 s orbitals: 0.07 0.73 0.64 0.71 0.14 0.08 0.32 0.00 0.19 1.73 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.07 0.73 0.64 0.71 0.14 0.08 0.32 0.00 0.19 1.73 s orbitals: 0.07 0.73 0.64 0.71 0.14 0.08 0.32 0.00 0.19 1.73 -------------------------------------------------------------------------------------------- Alpha MO: 131 132 133 134 135 136 137 138 139 140 LUMO+40 LUMO+41 LUMO+42 LUMO+43 LUMO+44 LUMO+45 LUMO+46 LUMO+47 LUMO+48 LUMO+49 Energy(eV): 7.08 7.52 7.92 8.78 8.80 9.83 10.01 10.70 11.12 11.16 Symmetry: au au ag au ag au ag au au ag ============================================================================================ ATOM# 1Cu: 4.12 5.93 0.85 0.32 0.97 10.35 8.37 10.13 25.05 0.51 s orbitals: -2.09 -0.19 0.14 0.01 0.09 0.00 -0.08 0.00 0.11 0.01 p orbitals: 5.67 5.30 0.24 0.36 0.27 0.70 0.01 1.54 22.50 0.04 d orbitals: 0.54 0.83 0.46 -0.05 0.61 9.65 8.44 8.59 2.44 0.45 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 4.12 5.93 0.85 0.32 0.97 10.35 8.37 10.13 25.05 0.51 s orbitals: -2.09 -0.19 0.14 0.01 0.09 0.00 -0.08 0.00 0.11 0.01 p orbitals: 5.67 5.30 0.24 0.36 0.27 0.70 0.01 1.54 22.50 0.04 d orbitals: 0.54 0.83 0.46 -0.05 0.61 9.65 8.44 8.59 2.44 0.45 -------------------------------------------------------------------------------------------- ATOM# 3N : -7.80 -1.51 0.35 2.74 4.91 -0.08 0.72 0.30 -6.45 -1.31 s orbitals: -2.33 -1.13 0.06 -0.78 -0.96 0.02 0.06 0.03 1.24 -0.01 p orbitals: -5.48 -0.39 0.26 3.15 5.36 -0.21 0.51 -0.16 -8.31 -1.41 d orbitals: 0.01 0.01 0.04 0.36 0.51 0.11 0.14 0.44 0.62 0.10 -------------------------------------------------------------------------------------------- ATOM# 4N : -7.80 -1.51 0.35 2.74 4.91 -0.08 0.72 0.30 -6.45 -1.31 s orbitals: -2.33 -1.13 0.06 -0.78 -0.96 0.02 0.06 0.03 1.24 -0.01 p orbitals: -5.48 -0.39 0.26 3.15 5.36 -0.21 0.51 -0.16 -8.31 -1.41 d orbitals: 0.01 0.01 0.04 0.36 0.51 0.11 0.14 0.44 0.62 0.10 -------------------------------------------------------------------------------------------- ATOM# 5N : -4.90 -6.26 -6.63 -0.02 0.25 0.21 1.22 -0.40 -0.96 -0.31 s orbitals: -1.81 -1.84 -1.80 -2.15 -1.25 -0.09 -0.14 0.04 -3.12 0.00 p orbitals: -3.48 -4.50 -4.86 1.62 1.04 0.08 0.88 -0.51 1.22 -0.40 d orbitals: 0.39 0.08 0.03 0.51 0.46 0.21 0.48 0.07 0.94 0.09 -------------------------------------------------------------------------------------------- ATOM# 6N : -4.90 -6.26 -6.63 -0.02 0.25 0.21 1.22 -0.40 -0.96 -0.31 s orbitals: -1.81 -1.84 -1.80 -2.15 -1.25 -0.09 -0.14 0.04 -3.12 0.00 p orbitals: -3.48 -4.50 -4.86 1.62 1.04 0.08 0.88 -0.51 1.22 -0.40 d orbitals: 0.39 0.08 0.03 0.51 0.46 0.21 0.48 0.07 0.94 0.09 -------------------------------------------------------------------------------------------- ATOM# 7C : 3.92 8.65 1.22 12.87 14.92 1.58 4.03 7.28 4.92 9.74 s orbitals: 0.67 -1.41 0.49 12.29 10.90 0.64 1.09 0.15 0.79 -0.03 p orbitals: 3.18 9.84 0.55 0.32 3.74 0.77 2.50 7.06 3.71 9.72 d orbitals: 0.08 0.22 0.18 0.26 0.28 0.17 0.44 0.08 0.42 0.04 -------------------------------------------------------------------------------------------- ATOM# 8C : 3.92 8.65 1.22 12.87 14.92 1.58 4.03 7.28 4.92 9.74 s orbitals: 0.67 -1.41 0.49 12.29 10.90 0.64 1.09 0.15 0.79 -0.03 p orbitals: 3.18 9.84 0.55 0.32 3.74 0.77 2.50 7.06 3.71 9.72 d orbitals: 0.08 0.22 0.18 0.26 0.28 0.17 0.44 0.08 0.42 0.04 -------------------------------------------------------------------------------------------- ATOM# 9C : 19.09 22.21 17.28 1.84 2.75 2.86 2.50 18.57 6.46 26.56 s orbitals: 5.58 8.68 7.97 1.88 0.16 0.50 1.51 0.02 1.49 0.13 p orbitals: 13.11 12.98 8.61 -0.13 2.53 2.24 0.89 18.40 4.53 26.37 d orbitals: 0.41 0.54 0.69 0.10 0.06 0.11 0.11 0.14 0.44 0.06 -------------------------------------------------------------------------------------------- ATOM# 10C : 19.09 22.21 17.28 1.84 2.75 2.86 2.50 18.57 6.46 26.56 s orbitals: 5.58 8.68 7.97 1.88 0.16 0.50 1.51 0.02 1.49 0.13 p orbitals: 13.11 12.98 8.61 -0.13 2.53 2.24 0.89 18.40 4.53 26.37 d orbitals: 0.41 0.54 0.69 0.10 0.06 0.11 0.11 0.14 0.44 0.06 -------------------------------------------------------------------------------------------- ATOM# 11C : 3.17 10.84 15.52 14.42 13.02 0.34 1.63 3.15 2.50 12.46 s orbitals: 0.54 0.84 4.64 15.47 11.48 -0.07 0.50 -0.01 0.13 0.02 p orbitals: 2.42 9.78 10.50 -1.51 1.23 0.30 0.94 3.15 2.05 12.38 d orbitals: 0.20 0.22 0.38 0.45 0.32 0.10 0.19 0.02 0.33 0.06 -------------------------------------------------------------------------------------------- ATOM# 12C : 3.17 10.84 15.52 14.42 13.02 0.34 1.63 3.15 2.50 12.46 s orbitals: 0.54 0.84 4.64 15.47 11.48 -0.07 0.50 -0.01 0.13 0.02 p orbitals: 2.42 9.78 10.50 -1.51 1.23 0.30 0.94 3.15 2.05 12.38 d orbitals: 0.20 0.22 0.38 0.45 0.32 0.10 0.19 0.02 0.33 0.06 -------------------------------------------------------------------------------------------- ATOM# 13H : 2.03 0.01 0.52 5.07 4.75 0.41 0.48 0.13 1.36 0.00 s orbitals: 2.03 0.01 0.52 5.07 4.75 0.41 0.48 0.13 1.36 0.00 -------------------------------------------------------------------------------------------- ATOM# 14H : 2.03 0.01 0.52 5.07 4.75 0.41 0.48 0.13 1.36 0.00 s orbitals: 2.03 0.01 0.52 5.07 4.75 0.41 0.48 0.13 1.36 0.00 -------------------------------------------------------------------------------------------- ATOM# 15H : 3.65 2.10 1.63 0.43 0.06 0.24 0.14 -0.01 1.44 0.04 s orbitals: 3.65 2.10 1.63 0.43 0.06 0.24 0.14 -0.01 1.44 0.04 -------------------------------------------------------------------------------------------- ATOM# 16H : 3.65 2.10 1.63 0.43 0.06 0.24 0.14 -0.01 1.44 0.04 s orbitals: 3.65 2.10 1.63 0.43 0.06 0.24 0.14 -0.01 1.44 0.04 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.61 0.34 0.41 0.26 0.32 0.41 0.53 0.15 1.72 0.02 s orbitals: 0.61 0.34 0.41 0.26 0.32 0.41 0.53 0.15 1.72 0.02 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.61 0.34 0.41 0.26 0.32 0.41 0.53 0.15 1.72 0.02 s orbitals: 0.61 0.34 0.41 0.26 0.32 0.41 0.53 0.15 1.72 0.02 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.01 0.18 1.71 8.65 6.34 0.22 0.63 -0.02 0.53 0.01 s orbitals: 0.01 0.18 1.71 8.65 6.34 0.22 0.63 -0.02 0.53 0.01 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.01 0.18 1.71 8.65 6.34 0.22 0.63 -0.02 0.53 0.01 s orbitals: 0.01 0.18 1.71 8.65 6.34 0.22 0.63 -0.02 0.53 0.01 -------------------------------------------------------------------------------------------- ATOM# 21S : 25.88 6.90 16.15 3.29 1.43 11.47 12.75 4.38 11.99 0.81 s orbitals: -0.01 0.58 -0.01 0.31 0.09 0.05 0.77 -0.05 0.01 0.00 p orbitals: 23.70 5.88 15.90 2.34 0.35 -0.12 0.44 0.70 9.60 -0.03 d orbitals: 2.19 0.45 0.26 0.64 0.99 11.54 11.55 3.73 2.38 0.83 -------------------------------------------------------------------------------------------- ATOM# 22S : 25.88 6.90 16.15 3.29 1.43 11.47 12.75 4.38 11.99 0.81 s orbitals: -0.01 0.58 -0.01 0.31 0.09 0.05 0.77 -0.05 0.01 0.00 p orbitals: 23.70 5.88 15.90 2.34 0.35 -0.12 0.44 0.70 9.60 -0.03 d orbitals: 2.19 0.45 0.26 0.64 0.99 11.54 11.55 3.73 2.38 0.83 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.20 0.63 0.72 0.09 0.23 18.82 14.43 5.36 1.34 1.30 s orbitals: 0.00 0.08 0.02 0.00 0.01 0.00 0.07 0.03 0.00 0.01 p orbitals: 0.13 0.52 0.63 0.08 0.19 18.11 13.65 4.89 1.21 1.24 d orbitals: 0.07 0.02 0.07 0.00 0.03 0.70 0.70 0.44 0.13 0.06 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.20 0.63 0.72 0.09 0.23 18.82 14.43 5.36 1.34 1.30 s orbitals: 0.00 0.08 0.02 0.00 0.01 0.00 0.07 0.03 0.00 0.01 p orbitals: 0.13 0.52 0.63 0.08 0.19 18.11 13.65 4.89 1.21 1.24 d orbitals: 0.07 0.02 0.07 0.00 0.03 0.70 0.70 0.44 0.13 0.06 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 -0.03 0.01 -0.01 0.02 0.00 2.42 0.19 0.02 0.02 s orbitals: 0.00 -0.03 0.01 -0.01 0.02 0.00 2.42 0.19 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.00 -0.03 0.01 -0.01 0.02 0.00 2.42 0.19 0.02 0.02 s orbitals: 0.00 -0.03 0.01 -0.01 0.02 0.00 2.42 0.19 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.02 0.06 0.19 0.02 0.00 1.52 0.00 0.55 0.11 0.10 s orbitals: 0.02 0.06 0.19 0.02 0.00 1.52 0.00 0.55 0.11 0.10 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.02 0.06 0.19 0.02 0.00 1.52 0.00 0.55 0.11 0.10 s orbitals: 0.02 0.06 0.19 0.02 0.00 1.52 0.00 0.55 0.11 0.10 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 -0.04 0.08 0.04 0.04 1.67 0.14 0.23 -0.03 0.06 s orbitals: 0.00 -0.04 0.08 0.04 0.04 1.67 0.14 0.23 -0.03 0.06 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 -0.04 0.08 0.04 0.04 1.67 0.14 0.23 -0.03 0.06 s orbitals: 0.00 -0.04 0.08 0.04 0.04 1.67 0.14 0.23 -0.03 0.06 -------------------------------------------------------------------------------------------- Alpha MO: 141 142 143 144 145 146 147 148 149 150 LUMO+50 LUMO+51 LUMO+52 LUMO+53 LUMO+54 LUMO+55 LUMO+56 LUMO+57 LUMO+58 LUMO+59 Energy(eV): 11.36 11.49 11.69 11.96 12.14 12.39 12.45 12.60 12.74 13.00 Symmetry: ag au au ag ag au ag au au ag ============================================================================================ ATOM# 1Cu: 1.97 5.49 5.03 2.96 0.63 10.09 0.49 1.18 7.07 0.67 s orbitals: 0.09 -0.63 -0.12 0.00 0.00 -0.36 0.11 0.05 0.00 0.21 p orbitals: -0.16 4.27 1.67 1.68 -0.02 9.71 0.13 0.64 2.94 -0.03 d orbitals: 2.04 1.85 3.47 1.28 0.65 0.74 0.25 0.50 4.13 0.48 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 1.97 5.49 5.03 2.96 0.63 10.09 0.49 1.18 7.07 0.67 s orbitals: 0.09 -0.63 -0.12 0.00 0.00 -0.36 0.11 0.05 0.00 0.21 p orbitals: -0.16 4.27 1.67 1.68 -0.02 9.71 0.13 0.64 2.94 -0.03 d orbitals: 2.04 1.85 3.47 1.28 0.65 0.74 0.25 0.50 4.13 0.48 -------------------------------------------------------------------------------------------- ATOM# 3N : -2.83 -0.98 0.16 1.04 1.53 2.02 0.02 -0.21 -0.52 0.77 s orbitals: -0.76 -0.84 -0.07 0.00 -0.20 0.17 0.02 -0.02 0.08 -0.50 p orbitals: -2.34 -0.50 0.14 0.94 1.41 1.79 -0.05 -0.30 -0.72 0.99 d orbitals: 0.26 0.37 0.09 0.10 0.32 0.06 0.05 0.11 0.13 0.28 -------------------------------------------------------------------------------------------- ATOM# 4N : -2.83 -0.98 0.16 1.04 1.53 2.02 0.02 -0.21 -0.52 0.77 s orbitals: -0.76 -0.84 -0.07 0.00 -0.20 0.17 0.02 -0.02 0.08 -0.50 p orbitals: -2.34 -0.50 0.14 0.94 1.41 1.79 -0.05 -0.30 -0.72 0.99 d orbitals: 0.26 0.37 0.09 0.10 0.32 0.06 0.05 0.11 0.13 0.28 -------------------------------------------------------------------------------------------- ATOM# 5N : -3.51 -1.42 0.14 0.02 0.06 -0.01 -0.11 0.05 -0.08 2.55 s orbitals: -2.66 0.33 -0.20 -0.29 -3.68 -3.03 -0.25 -0.14 -0.78 0.14 p orbitals: -1.50 -1.98 0.25 0.17 0.84 0.91 0.02 0.13 0.13 2.08 d orbitals: 0.66 0.23 0.09 0.14 2.91 2.11 0.12 0.07 0.57 0.33 -------------------------------------------------------------------------------------------- ATOM# 6N : -3.51 -1.42 0.14 0.02 0.06 -0.01 -0.11 0.05 -0.08 2.55 s orbitals: -2.66 0.33 -0.20 -0.29 -3.68 -3.03 -0.25 -0.14 -0.78 0.14 p orbitals: -1.50 -1.98 0.25 0.17 0.84 0.91 0.02 0.13 0.13 2.08 d orbitals: 0.66 0.23 0.09 0.14 2.91 2.11 0.12 0.07 0.57 0.33 -------------------------------------------------------------------------------------------- ATOM# 7C : 18.51 12.78 6.91 0.41 1.37 1.43 11.03 7.75 3.55 5.08 s orbitals: 4.77 1.46 0.75 0.03 -0.19 0.64 0.00 0.15 2.92 -0.53 p orbitals: 12.67 10.34 5.95 0.33 0.98 0.54 10.80 7.39 0.24 5.38 d orbitals: 1.07 0.99 0.21 0.04 0.59 0.25 0.22 0.21 0.39 0.22 -------------------------------------------------------------------------------------------- ATOM# 8C : 18.51 12.78 6.91 0.41 1.37 1.43 11.03 7.75 3.55 5.08 s orbitals: 4.77 1.46 0.75 0.03 -0.19 0.64 0.00 0.15 2.92 -0.53 p orbitals: 12.67 10.34 5.95 0.33 0.98 0.54 10.80 7.39 0.24 5.38 d orbitals: 1.07 0.99 0.21 0.04 0.59 0.25 0.22 0.21 0.39 0.22 -------------------------------------------------------------------------------------------- ATOM# 9C : 13.60 9.75 4.88 0.58 9.88 11.69 19.36 18.89 2.39 4.82 s orbitals: 6.83 4.77 0.74 0.15 1.25 2.33 0.09 0.09 0.77 1.14 p orbitals: 6.62 4.87 4.09 0.40 8.30 9.23 19.04 18.56 1.55 3.58 d orbitals: 0.15 0.11 0.05 0.03 0.33 0.13 0.24 0.25 0.07 0.10 -------------------------------------------------------------------------------------------- ATOM# 10C : 13.60 9.75 4.88 0.58 9.88 11.69 19.36 18.89 2.39 4.82 s orbitals: 6.83 4.77 0.74 0.15 1.25 2.33 0.09 0.09 0.77 1.14 p orbitals: 6.62 4.87 4.09 0.40 8.30 9.23 19.04 18.56 1.55 3.58 d orbitals: 0.15 0.11 0.05 0.03 0.33 0.13 0.24 0.25 0.07 0.10 -------------------------------------------------------------------------------------------- ATOM# 11C : 6.43 15.93 15.19 3.87 23.35 9.41 11.34 12.77 7.77 4.90 s orbitals: 1.46 0.32 0.22 0.18 1.69 3.46 0.05 0.38 -0.07 2.83 p orbitals: 4.31 15.20 14.79 3.65 21.32 5.73 11.07 12.12 7.74 1.41 d orbitals: 0.66 0.41 0.17 0.04 0.34 0.23 0.22 0.27 0.10 0.66 -------------------------------------------------------------------------------------------- ATOM# 12C : 6.43 15.93 15.19 3.87 23.35 9.41 11.34 12.77 7.77 4.90 s orbitals: 1.46 0.32 0.22 0.18 1.69 3.46 0.05 0.38 -0.07 2.83 p orbitals: 4.31 15.20 14.79 3.65 21.32 5.73 11.07 12.12 7.74 1.41 d orbitals: 0.66 0.41 0.17 0.04 0.34 0.23 0.22 0.27 0.10 0.66 -------------------------------------------------------------------------------------------- ATOM# 13H : 3.36 1.90 0.54 0.00 0.04 0.35 0.02 0.00 1.73 0.10 s orbitals: 3.36 1.90 0.54 0.00 0.04 0.35 0.02 0.00 1.73 0.10 -------------------------------------------------------------------------------------------- ATOM# 14H : 3.36 1.90 0.54 0.00 0.04 0.35 0.02 0.00 1.73 0.10 s orbitals: 3.36 1.90 0.54 0.00 0.04 0.35 0.02 0.00 1.73 0.10 -------------------------------------------------------------------------------------------- ATOM# 15H : 1.67 1.57 0.29 0.01 0.49 0.03 0.01 0.13 0.01 0.05 s orbitals: 1.67 1.57 0.29 0.01 0.49 0.03 0.01 0.13 0.01 0.05 -------------------------------------------------------------------------------------------- ATOM# 16H : 1.67 1.57 0.29 0.01 0.49 0.03 0.01 0.13 0.01 0.05 s orbitals: 1.67 1.57 0.29 0.01 0.49 0.03 0.01 0.13 0.01 0.05 -------------------------------------------------------------------------------------------- ATOM# 17H : -0.24 0.32 -0.04 0.32 9.81 6.22 0.05 0.00 1.82 0.01 s orbitals: -0.24 0.32 -0.04 0.32 9.81 6.22 0.05 0.00 1.82 0.01 -------------------------------------------------------------------------------------------- ATOM# 18H : -0.24 0.32 -0.04 0.32 9.81 6.22 0.05 0.00 1.82 0.01 s orbitals: -0.24 0.32 -0.04 0.32 9.81 6.22 0.05 0.00 1.82 0.01 -------------------------------------------------------------------------------------------- ATOM# 19H : 1.13 0.82 0.24 0.07 0.47 0.47 0.00 0.39 0.25 3.86 s orbitals: 1.13 0.82 0.24 0.07 0.47 0.47 0.00 0.39 0.25 3.86 -------------------------------------------------------------------------------------------- ATOM# 20H : 1.13 0.82 0.24 0.07 0.47 0.47 0.00 0.39 0.25 3.86 s orbitals: 1.13 0.82 0.24 0.07 0.47 0.47 0.00 0.39 0.25 3.86 -------------------------------------------------------------------------------------------- ATOM# 21S : 5.21 3.10 4.50 10.86 1.54 4.92 1.16 1.68 13.47 5.52 s orbitals: 0.33 -0.06 -0.10 0.02 0.28 -0.36 0.54 -0.26 -0.15 -0.80 p orbitals: 1.25 1.24 -0.05 -0.72 0.48 2.21 -0.16 0.75 6.49 3.60 d orbitals: 3.63 1.92 4.64 11.56 0.77 3.07 0.78 1.19 7.13 2.73 -------------------------------------------------------------------------------------------- ATOM# 22S : 5.21 3.10 4.50 10.86 1.54 4.92 1.16 1.68 13.47 5.52 s orbitals: 0.33 -0.06 -0.10 0.02 0.28 -0.36 0.54 -0.26 -0.15 -0.80 p orbitals: 1.25 1.24 -0.05 -0.72 0.48 2.21 -0.16 0.75 6.49 3.60 d orbitals: 3.63 1.92 4.64 11.56 0.77 3.07 0.78 1.19 7.13 2.73 -------------------------------------------------------------------------------------------- ATOM# 23C : 3.84 0.56 11.19 27.04 0.71 3.43 6.50 7.31 12.67 22.84 s orbitals: 0.01 0.05 0.09 0.00 -0.01 -0.06 0.06 0.04 -0.40 0.16 p orbitals: 3.71 0.45 10.52 25.59 0.69 3.38 6.21 7.04 12.75 22.11 d orbitals: 0.12 0.06 0.59 1.45 0.03 0.11 0.23 0.23 0.31 0.57 -------------------------------------------------------------------------------------------- ATOM# 24C : 3.84 0.56 11.19 27.04 0.71 3.43 6.50 7.31 12.67 22.84 s orbitals: 0.01 0.05 0.09 0.00 -0.01 -0.06 0.06 0.04 -0.40 0.16 p orbitals: 3.71 0.45 10.52 25.59 0.69 3.38 6.21 7.04 12.75 22.11 d orbitals: 0.12 0.06 0.59 1.45 0.03 0.11 0.23 0.23 0.31 0.57 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.94 0.09 0.26 0.01 0.02 0.02 -0.20 0.02 0.15 -0.48 s orbitals: 0.94 0.09 0.26 0.01 0.02 0.02 -0.20 0.02 0.15 -0.48 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.94 0.09 0.26 0.01 0.02 0.02 -0.20 0.02 0.15 -0.48 s orbitals: 0.94 0.09 0.26 0.01 0.02 0.02 -0.20 0.02 0.15 -0.48 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.01 0.09 0.20 1.38 0.07 0.00 0.08 -0.03 -0.20 -0.29 s orbitals: 0.01 0.09 0.20 1.38 0.07 0.00 0.08 -0.03 -0.20 -0.29 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.01 0.09 0.20 1.38 0.07 0.00 0.08 -0.03 -0.20 -0.29 s orbitals: 0.01 0.09 0.20 1.38 0.07 0.00 0.08 -0.03 -0.20 -0.29 -------------------------------------------------------------------------------------------- ATOM# 29H : -0.08 0.01 0.49 1.43 0.02 -0.07 0.26 0.07 -0.09 -0.38 s orbitals: -0.08 0.01 0.49 1.43 0.02 -0.07 0.26 0.07 -0.09 -0.38 -------------------------------------------------------------------------------------------- ATOM# 30H : -0.08 0.01 0.49 1.43 0.02 -0.07 0.26 0.07 -0.09 -0.38 s orbitals: -0.08 0.01 0.49 1.43 0.02 -0.07 0.26 0.07 -0.09 -0.38 -------------------------------------------------------------------------------------------- Alpha MO: 151 152 153 154 155 156 157 158 159 160 LUMO+60 LUMO+61 LUMO+62 LUMO+63 LUMO+64 LUMO+65 LUMO+66 LUMO+67 LUMO+68 LUMO+69 Energy(eV): 13.12 13.19 13.35 13.62 13.81 13.88 14.08 14.56 14.58 14.65 Symmetry: ag au au ag au ag au au ag au ============================================================================================ ATOM# 1Cu: 0.69 1.19 9.32 1.53 4.73 1.11 6.33 4.77 5.04 13.49 s orbitals: 0.17 -0.02 0.03 0.14 0.22 -0.02 0.05 -0.08 -0.41 -0.12 p orbitals: 0.10 0.31 1.66 -0.02 0.45 0.40 1.84 0.29 1.05 0.70 d orbitals: 0.42 0.90 7.64 1.41 4.06 0.73 4.43 4.56 4.40 12.91 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.69 1.19 9.32 1.53 4.73 1.11 6.33 4.77 5.04 13.49 s orbitals: 0.17 -0.02 0.03 0.14 0.22 -0.02 0.05 -0.08 -0.41 -0.12 p orbitals: 0.10 0.31 1.66 -0.02 0.45 0.40 1.84 0.29 1.05 0.70 d orbitals: 0.42 0.90 7.64 1.41 4.06 0.73 4.43 4.56 4.40 12.91 -------------------------------------------------------------------------------------------- ATOM# 3N : 1.20 2.35 1.28 1.57 -3.29 -0.69 -0.43 -2.09 -0.07 0.43 s orbitals: 0.24 -0.09 0.08 -2.11 -1.78 -0.02 -0.08 -0.92 0.73 -2.63 p orbitals: 0.80 2.33 0.92 1.58 -3.31 -0.95 -0.41 -1.88 -1.38 2.16 d orbitals: 0.16 0.11 0.27 2.09 1.80 0.27 0.07 0.71 0.57 0.89 -------------------------------------------------------------------------------------------- ATOM# 4N : 1.20 2.35 1.28 1.57 -3.29 -0.69 -0.43 -2.09 -0.07 0.43 s orbitals: 0.24 -0.09 0.08 -2.11 -1.78 -0.02 -0.08 -0.92 0.73 -2.63 p orbitals: 0.80 2.33 0.92 1.58 -3.31 -0.95 -0.41 -1.88 -1.38 2.16 d orbitals: 0.16 0.11 0.27 2.09 1.80 0.27 0.07 0.71 0.57 0.89 -------------------------------------------------------------------------------------------- ATOM# 5N : 2.24 4.93 1.22 -3.16 -5.00 1.30 0.76 1.06 0.74 2.44 s orbitals: -0.19 -0.12 0.03 -1.69 -2.72 -0.34 0.00 0.13 -0.26 -0.03 p orbitals: 1.45 4.12 1.04 -2.45 -3.64 1.37 0.69 0.85 0.97 2.26 d orbitals: 0.99 0.92 0.16 0.97 1.36 0.27 0.08 0.07 0.04 0.21 -------------------------------------------------------------------------------------------- ATOM# 6N : 2.24 4.93 1.22 -3.16 -5.00 1.30 0.76 1.06 0.74 2.44 s orbitals: -0.19 -0.12 0.03 -1.69 -2.72 -0.34 0.00 0.13 -0.26 -0.03 p orbitals: 1.45 4.12 1.04 -2.45 -3.64 1.37 0.69 0.85 0.97 2.26 d orbitals: 0.99 0.92 0.16 0.97 1.36 0.27 0.08 0.07 0.04 0.21 -------------------------------------------------------------------------------------------- ATOM# 7C : 3.86 5.59 8.45 6.16 8.39 25.24 12.26 15.05 5.12 9.52 s orbitals: 0.13 -0.17 0.51 1.87 1.00 0.49 0.22 7.68 2.51 0.26 p orbitals: 3.36 5.36 7.84 3.71 6.65 24.54 12.01 6.61 2.43 8.99 d orbitals: 0.38 0.41 0.11 0.58 0.74 0.21 0.03 0.75 0.18 0.27 -------------------------------------------------------------------------------------------- ATOM# 8C : 3.86 5.59 8.45 6.16 8.39 25.24 12.26 15.05 5.12 9.52 s orbitals: 0.13 -0.17 0.51 1.87 1.00 0.49 0.22 7.68 2.51 0.26 p orbitals: 3.36 5.36 7.84 3.71 6.65 24.54 12.01 6.61 2.43 8.99 d orbitals: 0.38 0.41 0.11 0.58 0.74 0.21 0.03 0.75 0.18 0.27 -------------------------------------------------------------------------------------------- ATOM# 9C : 14.96 12.36 3.87 20.34 26.87 2.45 1.70 4.97 7.03 10.47 s orbitals: 3.50 5.54 0.32 1.73 1.89 1.18 0.60 0.93 4.35 4.06 p orbitals: 10.91 6.00 3.40 17.42 24.15 1.23 1.05 3.46 2.35 6.22 d orbitals: 0.55 0.82 0.16 1.19 0.84 0.04 0.05 0.58 0.32 0.19 -------------------------------------------------------------------------------------------- ATOM# 10C : 14.96 12.36 3.87 20.34 26.87 2.45 1.70 4.97 7.03 10.47 s orbitals: 3.50 5.54 0.32 1.73 1.89 1.18 0.60 0.93 4.35 4.06 p orbitals: 10.91 6.00 3.40 17.42 24.15 1.23 1.05 3.46 2.35 6.22 d orbitals: 0.55 0.82 0.16 1.19 0.84 0.04 0.05 0.58 0.32 0.19 -------------------------------------------------------------------------------------------- ATOM# 11C : 6.98 7.91 5.15 13.21 11.36 16.75 8.89 3.57 2.24 1.60 s orbitals: 5.95 7.40 1.47 2.53 1.95 -0.08 -0.18 0.78 -0.48 -0.57 p orbitals: -0.28 -1.05 3.45 9.88 8.44 16.70 9.00 2.75 2.61 2.09 d orbitals: 1.31 1.56 0.23 0.80 0.97 0.14 0.06 0.04 0.10 0.07 -------------------------------------------------------------------------------------------- ATOM# 12C : 6.98 7.91 5.15 13.21 11.36 16.75 8.89 3.57 2.24 1.60 s orbitals: 5.95 7.40 1.47 2.53 1.95 -0.08 -0.18 0.78 -0.48 -0.57 p orbitals: -0.28 -1.05 3.45 9.88 8.44 16.70 9.00 2.75 2.61 2.09 d orbitals: 1.31 1.56 0.23 0.80 0.97 0.14 0.06 0.04 0.10 0.07 -------------------------------------------------------------------------------------------- ATOM# 13H : -0.38 -0.55 0.26 2.76 1.42 0.75 0.18 3.31 0.82 0.03 s orbitals: -0.38 -0.55 0.26 2.76 1.42 0.75 0.18 3.31 0.82 0.03 -------------------------------------------------------------------------------------------- ATOM# 14H : -0.38 -0.55 0.26 2.76 1.42 0.75 0.18 3.31 0.82 0.03 s orbitals: -0.38 -0.55 0.26 2.76 1.42 0.75 0.18 3.31 0.82 0.03 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.90 2.57 0.75 3.04 0.10 0.03 0.18 1.91 1.91 0.79 s orbitals: 0.90 2.57 0.75 3.04 0.10 0.03 0.18 1.91 1.91 0.79 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.90 2.57 0.75 3.04 0.10 0.03 0.18 1.91 1.91 0.79 s orbitals: 0.90 2.57 0.75 3.04 0.10 0.03 0.18 1.91 1.91 0.79 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.02 0.00 0.06 0.85 1.24 0.04 0.03 0.10 0.11 0.03 s orbitals: 0.02 0.00 0.06 0.85 1.24 0.04 0.03 0.10 0.11 0.03 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.02 0.00 0.06 0.85 1.24 0.04 0.03 0.10 0.11 0.03 s orbitals: 0.02 0.00 0.06 0.85 1.24 0.04 0.03 0.10 0.11 0.03 -------------------------------------------------------------------------------------------- ATOM# 19H : 8.13 9.36 1.24 -0.22 0.16 0.03 0.04 -0.02 -0.10 -0.14 s orbitals: 8.13 9.36 1.24 -0.22 0.16 0.03 0.04 -0.02 -0.10 -0.14 -------------------------------------------------------------------------------------------- ATOM# 20H : 8.13 9.36 1.24 -0.22 0.16 0.03 0.04 -0.02 -0.10 -0.14 s orbitals: 8.13 9.36 1.24 -0.22 0.16 0.03 0.04 -0.02 -0.10 -0.14 -------------------------------------------------------------------------------------------- ATOM# 21S : 2.55 1.14 12.12 3.57 3.38 1.22 9.18 9.29 26.33 11.17 s orbitals: 1.06 -0.01 0.08 1.74 0.44 0.07 0.26 6.13 10.97 0.68 p orbitals: 1.27 0.35 1.23 0.44 0.56 0.61 0.32 0.58 2.82 0.75 d orbitals: 0.22 0.80 10.81 1.40 2.38 0.53 8.59 2.59 12.54 9.74 -------------------------------------------------------------------------------------------- ATOM# 22S : 2.55 1.14 12.12 3.57 3.38 1.22 9.18 9.29 26.33 11.17 s orbitals: 1.06 -0.01 0.08 1.74 0.44 0.07 0.26 6.13 10.97 0.68 p orbitals: 1.27 0.35 1.23 0.44 0.56 0.61 0.32 0.58 2.82 0.75 d orbitals: 0.22 0.80 10.81 1.40 2.38 0.53 8.59 2.59 12.54 9.74 -------------------------------------------------------------------------------------------- ATOM# 23C : 9.42 3.22 6.15 0.42 0.67 1.79 11.16 8.65 1.10 0.15 s orbitals: -0.03 0.04 0.19 -0.04 -0.01 0.01 0.06 -0.16 -0.26 -0.01 p orbitals: 9.27 3.11 5.79 0.45 0.65 1.69 10.73 8.40 1.26 0.15 d orbitals: 0.18 0.07 0.16 0.01 0.04 0.09 0.37 0.41 0.10 0.01 -------------------------------------------------------------------------------------------- ATOM# 24C : 9.42 3.22 6.15 0.42 0.67 1.79 11.16 8.65 1.10 0.15 s orbitals: -0.03 0.04 0.19 -0.04 -0.01 0.01 0.06 -0.16 -0.26 -0.01 p orbitals: 9.27 3.11 5.79 0.45 0.65 1.69 10.73 8.40 1.26 0.15 d orbitals: 0.18 0.07 0.16 0.01 0.04 0.09 0.37 0.41 0.10 0.01 -------------------------------------------------------------------------------------------- ATOM# 25H : -0.44 0.00 0.13 -0.11 -0.03 0.01 -0.34 -0.56 -0.16 -0.01 s orbitals: -0.44 0.00 0.13 -0.11 -0.03 0.01 -0.34 -0.56 -0.16 -0.01 -------------------------------------------------------------------------------------------- ATOM# 26H : -0.44 0.00 0.13 -0.11 -0.03 0.01 -0.34 -0.56 -0.16 -0.01 s orbitals: -0.44 0.00 0.13 -0.11 -0.03 0.01 -0.34 -0.56 -0.16 -0.01 -------------------------------------------------------------------------------------------- ATOM# 27H : -0.07 -0.05 0.07 0.03 0.02 0.10 0.07 -0.03 -0.03 -0.01 s orbitals: -0.07 -0.05 0.07 0.03 0.02 0.10 0.07 -0.03 -0.03 -0.01 -------------------------------------------------------------------------------------------- ATOM# 28H : -0.07 -0.05 0.07 0.03 0.02 0.10 0.07 -0.03 -0.03 -0.01 s orbitals: -0.07 -0.05 0.07 0.03 0.02 0.10 0.07 -0.03 -0.03 -0.01 -------------------------------------------------------------------------------------------- ATOM# 29H : -0.06 0.00 -0.05 0.02 -0.01 -0.11 0.00 0.02 -0.07 0.06 s orbitals: -0.06 0.00 -0.05 0.02 -0.01 -0.11 0.00 0.02 -0.07 0.06 -------------------------------------------------------------------------------------------- ATOM# 30H : -0.06 0.00 -0.05 0.02 -0.01 -0.11 0.00 0.02 -0.07 0.06 s orbitals: -0.06 0.00 -0.05 0.02 -0.01 -0.11 0.00 0.02 -0.07 0.06 -------------------------------------------------------------------------------------------- Alpha MO: 161 162 163 164 165 166 167 168 169 170 LUMO+70 LUMO+71 LUMO+72 LUMO+73 LUMO+74 LUMO+75 LUMO+76 LUMO+77 LUMO+78 LUMO+79 Energy(eV): 14.87 15.75 15.92 17.19 17.23 17.31 17.66 17.75 18.27 18.36 Symmetry: ag au ag ag au au ag ag au ag ============================================================================================ ATOM# 1Cu: 4.69 10.84 3.72 1.69 3.21 8.64 5.95 6.28 3.99 9.80 s orbitals: -0.36 -0.02 -0.50 -0.03 -0.12 0.03 -0.63 0.08 0.01 -0.02 p orbitals: 0.62 -0.60 0.17 0.07 0.59 0.64 -0.05 0.36 0.44 0.01 d orbitals: 4.43 11.46 4.04 1.65 2.74 7.98 6.63 5.83 3.54 9.82 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 4.69 10.84 3.72 1.69 3.21 8.64 5.95 6.28 3.99 9.80 s orbitals: -0.36 -0.02 -0.50 -0.03 -0.12 0.03 -0.63 0.08 0.01 -0.02 p orbitals: 0.62 -0.60 0.17 0.07 0.59 0.64 -0.05 0.36 0.44 0.01 d orbitals: 4.43 11.46 4.04 1.65 2.74 7.98 6.63 5.83 3.54 9.82 -------------------------------------------------------------------------------------------- ATOM# 3N : -3.83 1.64 -0.04 0.47 0.52 1.28 0.79 3.37 3.79 4.18 s orbitals: -0.16 -0.04 -5.67 0.00 -1.51 -0.83 -0.09 -0.20 -0.16 -0.96 p orbitals: -4.41 1.20 4.72 0.31 1.38 1.52 0.67 3.27 3.78 4.27 d orbitals: 0.74 0.47 0.91 0.16 0.65 0.58 0.21 0.30 0.17 0.86 -------------------------------------------------------------------------------------------- ATOM# 4N : -3.83 1.64 -0.04 0.47 0.52 1.28 0.79 3.37 3.79 4.18 s orbitals: -0.16 -0.04 -5.67 0.00 -1.51 -0.83 -0.09 -0.20 -0.16 -0.96 p orbitals: -4.41 1.20 4.72 0.31 1.38 1.52 0.67 3.27 3.78 4.27 d orbitals: 0.74 0.47 0.91 0.16 0.65 0.58 0.21 0.30 0.17 0.86 -------------------------------------------------------------------------------------------- ATOM# 5N : 1.19 0.25 2.03 43.23 27.20 19.28 1.30 5.07 2.74 1.54 s orbitals: 0.12 0.01 -0.20 0.00 -0.19 -0.46 -0.01 0.09 -0.03 -0.25 p orbitals: 0.96 0.21 1.15 43.02 26.77 19.26 1.18 4.69 2.48 1.48 d orbitals: 0.12 0.03 1.08 0.21 0.62 0.48 0.14 0.28 0.29 0.31 -------------------------------------------------------------------------------------------- ATOM# 6N : 1.19 0.25 2.03 43.23 27.20 19.28 1.30 5.07 2.74 1.54 s orbitals: 0.12 0.01 -0.20 0.00 -0.19 -0.46 -0.01 0.09 -0.03 -0.25 p orbitals: 0.96 0.21 1.15 43.02 26.77 19.26 1.18 4.69 2.48 1.48 d orbitals: 0.12 0.03 1.08 0.21 0.62 0.48 0.14 0.28 0.29 0.31 -------------------------------------------------------------------------------------------- ATOM# 7C : 14.45 5.90 15.66 0.80 1.76 -0.25 0.77 1.86 6.21 1.85 s orbitals: 8.54 1.74 1.27 0.00 0.27 -0.28 -0.02 -0.21 -0.07 -1.70 p orbitals: 5.03 3.83 13.96 0.73 1.35 -0.20 0.75 1.57 5.36 3.18 d orbitals: 0.88 0.33 0.43 0.08 0.15 0.23 0.05 0.50 0.93 0.38 -------------------------------------------------------------------------------------------- ATOM# 8C : 14.45 5.90 15.66 0.80 1.76 -0.25 0.77 1.86 6.21 1.85 s orbitals: 8.54 1.74 1.27 0.00 0.27 -0.28 -0.02 -0.21 -0.07 -1.70 p orbitals: 5.03 3.83 13.96 0.73 1.35 -0.20 0.75 1.57 5.36 3.18 d orbitals: 0.88 0.33 0.43 0.08 0.15 0.23 0.05 0.50 0.93 0.38 -------------------------------------------------------------------------------------------- ATOM# 9C : 9.05 2.39 12.51 0.04 1.97 0.15 1.68 11.17 12.85 0.25 s orbitals: 1.33 0.64 3.24 -0.01 0.33 -0.05 -0.06 -0.72 -0.76 0.27 p orbitals: 7.13 1.56 8.69 0.07 1.05 -0.25 1.42 11.08 13.14 -0.65 d orbitals: 0.59 0.19 0.59 -0.03 0.59 0.44 0.31 0.81 0.47 0.62 -------------------------------------------------------------------------------------------- ATOM# 10C : 9.05 2.39 12.51 0.04 1.97 0.15 1.68 11.17 12.85 0.25 s orbitals: 1.33 0.64 3.24 -0.01 0.33 -0.05 -0.06 -0.72 -0.76 0.27 p orbitals: 7.13 1.56 8.69 0.07 1.05 -0.25 1.42 11.08 13.14 -0.65 d orbitals: 0.59 0.19 0.59 -0.03 0.59 0.44 0.31 0.81 0.47 0.62 -------------------------------------------------------------------------------------------- ATOM# 11C : 2.02 1.60 1.50 0.65 4.01 7.15 1.67 4.06 2.51 11.49 s orbitals: 1.40 0.15 -0.85 0.01 0.68 1.58 0.16 0.33 -0.03 1.53 p orbitals: 0.61 1.41 1.64 0.67 3.22 5.51 1.47 3.53 2.10 9.94 d orbitals: 0.01 0.04 0.70 -0.03 0.11 0.07 0.03 0.21 0.44 0.02 -------------------------------------------------------------------------------------------- ATOM# 12C : 2.02 1.60 1.50 0.65 4.01 7.15 1.67 4.06 2.51 11.49 s orbitals: 1.40 0.15 -0.85 0.01 0.68 1.58 0.16 0.33 -0.03 1.53 p orbitals: 0.61 1.41 1.64 0.67 3.22 5.51 1.47 3.53 2.10 9.94 d orbitals: 0.01 0.04 0.70 -0.03 0.11 0.07 0.03 0.21 0.44 0.02 -------------------------------------------------------------------------------------------- ATOM# 13H : 3.32 1.90 0.56 0.01 0.54 0.52 0.08 1.65 2.71 -0.16 s orbitals: 3.32 1.90 0.56 0.01 0.54 0.52 0.08 1.65 2.71 -0.16 -------------------------------------------------------------------------------------------- ATOM# 14H : 3.32 1.90 0.56 0.01 0.54 0.52 0.08 1.65 2.71 -0.16 s orbitals: 3.32 1.90 0.56 0.01 0.54 0.52 0.08 1.65 2.71 -0.16 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.96 1.09 1.84 -0.01 2.59 1.55 0.97 1.48 -0.60 2.47 s orbitals: 0.96 1.09 1.84 -0.01 2.59 1.55 0.97 1.48 -0.60 2.47 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.96 1.09 1.84 -0.01 2.59 1.55 0.97 1.48 -0.60 2.47 s orbitals: 0.96 1.09 1.84 -0.01 2.59 1.55 0.97 1.48 -0.60 2.47 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.23 0.02 1.24 0.00 0.17 0.05 0.12 0.22 0.75 0.05 s orbitals: 0.23 0.02 1.24 0.00 0.17 0.05 0.12 0.22 0.75 0.05 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.23 0.02 1.24 0.00 0.17 0.05 0.12 0.22 0.75 0.05 s orbitals: 0.23 0.02 1.24 0.00 0.17 0.05 0.12 0.22 0.75 0.05 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.14 -0.01 0.28 0.01 -0.22 -0.41 0.03 0.46 0.71 -0.83 s orbitals: 0.14 -0.01 0.28 0.01 -0.22 -0.41 0.03 0.46 0.71 -0.83 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.14 -0.01 0.28 0.01 -0.22 -0.41 0.03 0.46 0.71 -0.83 s orbitals: 0.14 -0.01 0.28 0.01 -0.22 -0.41 0.03 0.46 0.71 -0.83 -------------------------------------------------------------------------------------------- ATOM# 21S : 16.75 7.90 7.08 0.73 5.76 4.46 12.12 8.95 10.95 11.82 s orbitals: 4.51 4.24 0.46 0.14 0.00 0.06 3.62 0.75 2.29 0.00 p orbitals: 4.33 -0.61 2.81 0.10 -0.07 0.12 -0.86 -0.01 0.69 0.63 d orbitals: 7.92 4.27 3.82 0.49 5.83 4.28 9.37 8.21 7.97 11.18 -------------------------------------------------------------------------------------------- ATOM# 22S : 16.75 7.90 7.08 0.73 5.76 4.46 12.12 8.95 10.95 11.82 s orbitals: 4.51 4.24 0.46 0.14 0.00 0.06 3.62 0.75 2.29 0.00 p orbitals: 4.33 -0.61 2.81 0.10 -0.07 0.12 -0.86 -0.01 0.69 0.63 d orbitals: 7.92 4.27 3.82 0.49 5.83 4.28 9.37 8.21 7.97 11.18 -------------------------------------------------------------------------------------------- ATOM# 23C : 1.26 18.18 2.92 2.41 3.10 8.60 29.03 6.57 3.02 8.97 s orbitals: -0.06 0.02 0.39 0.01 0.00 0.00 0.10 0.06 -0.01 0.03 p orbitals: 1.20 17.48 2.33 2.23 2.77 7.98 27.47 6.28 2.67 8.39 d orbitals: 0.12 0.67 0.21 0.17 0.33 0.61 1.46 0.23 0.36 0.55 -------------------------------------------------------------------------------------------- ATOM# 24C : 1.26 18.18 2.92 2.41 3.10 8.60 29.03 6.57 3.02 8.97 s orbitals: -0.06 0.02 0.39 0.01 0.00 0.00 0.10 0.06 -0.01 0.03 p orbitals: 1.20 17.48 2.33 2.23 2.77 7.98 27.47 6.28 2.67 8.39 d orbitals: 0.12 0.67 0.21 0.17 0.33 0.61 1.46 0.23 0.36 0.55 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.05 -0.99 1.03 -0.18 -0.02 -0.01 -2.86 -0.44 -0.21 0.05 s orbitals: 0.05 -0.99 1.03 -0.18 -0.02 -0.01 -2.86 -0.44 -0.21 0.05 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.05 -0.99 1.03 -0.18 -0.02 -0.01 -2.86 -0.44 -0.21 0.05 s orbitals: 0.05 -0.99 1.03 -0.18 -0.02 -0.01 -2.86 -0.44 -0.21 0.05 -------------------------------------------------------------------------------------------- ATOM# 27H : -0.25 -0.37 -0.13 0.04 -0.21 -0.52 -1.17 0.00 -0.11 -0.98 s orbitals: -0.25 -0.37 -0.13 0.04 -0.21 -0.52 -1.17 0.00 -0.11 -0.98 -------------------------------------------------------------------------------------------- ATOM# 28H : -0.25 -0.37 -0.13 0.04 -0.21 -0.52 -1.17 0.00 -0.11 -0.98 s orbitals: -0.25 -0.37 -0.13 0.04 -0.21 -0.52 -1.17 0.00 -0.11 -0.98 -------------------------------------------------------------------------------------------- ATOM# 29H : -0.05 -0.33 -0.19 0.11 -0.39 -0.49 -0.47 -0.69 0.68 -0.51 s orbitals: -0.05 -0.33 -0.19 0.11 -0.39 -0.49 -0.47 -0.69 0.68 -0.51 -------------------------------------------------------------------------------------------- ATOM# 30H : -0.05 -0.33 -0.19 0.11 -0.39 -0.49 -0.47 -0.69 0.68 -0.51 s orbitals: -0.05 -0.33 -0.19 0.11 -0.39 -0.49 -0.47 -0.69 0.68 -0.51 -------------------------------------------------------------------------------------------- Alpha MO: 171 172 173 174 175 176 177 178 179 180 Energy(eV): 18.57 18.90 19.24 19.27 19.46 19.63 19.89 19.95 20.02 20.09 Symmetry: ag au ag au ag au ag au au au ============================================================================================ ATOM# 1Cu: 7.16 13.33 7.93 2.53 5.96 3.36 1.76 5.50 1.52 1.37 s orbitals: -0.04 -0.28 -0.03 -0.10 -0.19 -0.14 -0.07 -0.09 -0.04 -0.07 p orbitals: 0.31 0.83 0.75 0.37 0.12 0.13 0.15 -0.19 0.13 -0.03 d orbitals: 6.89 12.78 7.21 2.25 6.03 3.36 1.67 5.77 1.43 1.47 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 7.16 13.33 7.93 2.53 5.96 3.36 1.76 5.50 1.52 1.37 s orbitals: -0.04 -0.28 -0.03 -0.10 -0.19 -0.14 -0.07 -0.09 -0.04 -0.07 p orbitals: 0.31 0.83 0.75 0.37 0.12 0.13 0.15 -0.19 0.13 -0.03 d orbitals: 6.89 12.78 7.21 2.25 6.03 3.36 1.67 5.77 1.43 1.47 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.73 -1.10 22.72 2.59 2.66 3.72 1.63 0.14 1.75 3.44 s orbitals: -0.38 -1.66 0.00 -1.62 -0.07 -0.95 -0.48 -0.51 0.02 -0.36 p orbitals: 0.35 0.24 22.45 3.95 2.58 4.25 1.48 0.47 1.14 3.66 d orbitals: 0.77 0.32 0.27 0.26 0.14 0.42 0.63 0.17 0.60 0.15 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.73 -1.10 22.72 2.59 2.66 3.72 1.63 0.14 1.75 3.44 s orbitals: -0.38 -1.66 0.00 -1.62 -0.07 -0.95 -0.48 -0.51 0.02 -0.36 p orbitals: 0.35 0.24 22.45 3.95 2.58 4.25 1.48 0.47 1.14 3.66 d orbitals: 0.77 0.32 0.27 0.26 0.14 0.42 0.63 0.17 0.60 0.15 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.82 2.26 2.84 3.22 0.90 3.02 26.59 3.02 22.59 2.35 s orbitals: -0.27 0.04 0.01 -0.10 -0.16 -0.12 0.59 0.00 0.56 0.00 p orbitals: 0.91 1.47 2.76 3.15 0.49 2.57 25.41 2.81 21.82 2.27 d orbitals: 0.18 0.75 0.07 0.17 0.58 0.57 0.59 0.20 0.20 0.09 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.82 2.26 2.84 3.22 0.90 3.02 26.59 3.02 22.59 2.35 s orbitals: -0.27 0.04 0.01 -0.10 -0.16 -0.12 0.59 0.00 0.56 0.00 p orbitals: 0.91 1.47 2.76 3.15 0.49 2.57 25.41 2.81 21.82 2.27 d orbitals: 0.18 0.75 0.07 0.17 0.58 0.57 0.59 0.20 0.20 0.09 -------------------------------------------------------------------------------------------- ATOM# 7C : 7.14 10.23 0.75 2.23 6.52 6.19 5.56 2.55 6.25 3.40 s orbitals: 2.08 -1.31 0.17 -0.37 -2.70 -1.14 1.81 0.56 0.45 0.62 p orbitals: 3.87 11.11 0.31 2.43 8.90 6.60 3.28 1.97 5.26 2.69 d orbitals: 1.19 0.43 0.27 0.17 0.32 0.73 0.47 0.01 0.54 0.10 -------------------------------------------------------------------------------------------- ATOM# 8C : 7.14 10.23 0.75 2.23 6.52 6.19 5.56 2.55 6.25 3.40 s orbitals: 2.08 -1.31 0.17 -0.37 -2.70 -1.14 1.81 0.56 0.45 0.62 p orbitals: 3.87 11.11 0.31 2.43 8.90 6.60 3.28 1.97 5.26 2.69 d orbitals: 1.19 0.43 0.27 0.17 0.32 0.73 0.47 0.01 0.54 0.10 -------------------------------------------------------------------------------------------- ATOM# 9C : 1.24 6.19 1.58 2.08 0.69 0.39 -1.76 0.74 -2.40 2.42 s orbitals: 0.93 1.97 0.04 0.03 -0.06 0.36 0.04 0.41 -0.23 0.68 p orbitals: 0.31 4.03 1.57 1.94 0.66 -0.01 -2.17 0.31 -2.86 1.68 d orbitals: 0.00 0.19 -0.04 0.11 0.09 0.03 0.36 0.02 0.69 0.05 -------------------------------------------------------------------------------------------- ATOM# 10C : 1.24 6.19 1.58 2.08 0.69 0.39 -1.76 0.74 -2.40 2.42 s orbitals: 0.93 1.97 0.04 0.03 -0.06 0.36 0.04 0.41 -0.23 0.68 p orbitals: 0.31 4.03 1.57 1.94 0.66 -0.01 -2.17 0.31 -2.86 1.68 d orbitals: 0.00 0.19 -0.04 0.11 0.09 0.03 0.36 0.02 0.69 0.05 -------------------------------------------------------------------------------------------- ATOM# 11C : 2.92 6.84 1.97 15.99 22.97 13.93 -0.77 0.37 -2.04 -0.72 s orbitals: 0.07 -0.76 0.00 -2.10 -3.03 -0.80 -1.07 -0.22 -1.13 -0.37 p orbitals: 2.63 6.88 1.74 17.94 25.35 14.46 0.05 0.51 -1.31 -0.40 d orbitals: 0.23 0.72 0.24 0.15 0.66 0.27 0.26 0.08 0.40 0.05 -------------------------------------------------------------------------------------------- ATOM# 12C : 2.92 6.84 1.97 15.99 22.97 13.93 -0.77 0.37 -2.04 -0.72 s orbitals: 0.07 -0.76 0.00 -2.10 -3.03 -0.80 -1.07 -0.22 -1.13 -0.37 p orbitals: 2.63 6.88 1.74 17.94 25.35 14.46 0.05 0.51 -1.31 -0.40 d orbitals: 0.23 0.72 0.24 0.15 0.66 0.27 0.26 0.08 0.40 0.05 -------------------------------------------------------------------------------------------- ATOM# 13H : 5.72 -0.58 0.60 -0.44 -1.21 3.33 0.17 0.16 -0.32 0.38 s orbitals: 5.72 -0.58 0.60 -0.44 -1.21 3.33 0.17 0.16 -0.32 0.38 -------------------------------------------------------------------------------------------- ATOM# 14H : 5.72 -0.58 0.60 -0.44 -1.21 3.33 0.17 0.16 -0.32 0.38 s orbitals: 5.72 -0.58 0.60 -0.44 -1.21 3.33 0.17 0.16 -0.32 0.38 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.29 -0.62 0.07 0.20 0.11 2.70 0.03 3.95 -0.41 s orbitals: 0.00 0.29 -0.62 0.07 0.20 0.11 2.70 0.03 3.95 -0.41 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.29 -0.62 0.07 0.20 0.11 2.70 0.03 3.95 -0.41 s orbitals: 0.00 0.29 -0.62 0.07 0.20 0.11 2.70 0.03 3.95 -0.41 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.52 0.97 0.32 0.27 0.05 1.65 10.28 1.70 6.38 1.04 s orbitals: 0.52 0.97 0.32 0.27 0.05 1.65 10.28 1.70 6.38 1.04 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.52 0.97 0.32 0.27 0.05 1.65 10.28 1.70 6.38 1.04 s orbitals: 0.52 0.97 0.32 0.27 0.05 1.65 10.28 1.70 6.38 1.04 -------------------------------------------------------------------------------------------- ATOM# 19H : -0.51 0.97 0.03 -1.68 -0.59 -1.24 -0.38 -0.08 0.51 -0.08 s orbitals: -0.51 0.97 0.03 -1.68 -0.59 -1.24 -0.38 -0.08 0.51 -0.08 -------------------------------------------------------------------------------------------- ATOM# 20H : -0.51 0.97 0.03 -1.68 -0.59 -1.24 -0.38 -0.08 0.51 -0.08 s orbitals: -0.51 0.97 0.03 -1.68 -0.59 -1.24 -0.38 -0.08 0.51 -0.08 -------------------------------------------------------------------------------------------- ATOM# 21S : 15.02 2.19 8.57 14.61 8.40 9.15 3.22 16.92 4.99 17.66 s orbitals: 0.01 0.09 0.02 0.65 0.75 2.48 0.41 5.38 0.42 2.44 p orbitals: 0.64 0.48 0.10 -0.14 1.12 0.33 0.27 0.63 0.19 0.95 d orbitals: 14.37 1.62 8.44 14.10 6.52 6.34 2.54 10.91 4.38 14.27 -------------------------------------------------------------------------------------------- ATOM# 22S : 15.02 2.19 8.57 14.61 8.40 9.15 3.22 16.92 4.99 17.66 s orbitals: 0.01 0.09 0.02 0.65 0.75 2.48 0.41 5.38 0.42 2.44 p orbitals: 0.64 0.48 0.10 -0.14 1.12 0.33 0.27 0.63 0.19 0.95 d orbitals: 14.37 1.62 8.44 14.10 6.52 6.34 2.54 10.91 4.38 14.27 -------------------------------------------------------------------------------------------- ATOM# 23C : 11.12 6.45 2.80 9.89 2.32 5.99 0.62 10.22 5.09 10.05 s orbitals: 0.01 0.00 -0.02 0.04 -0.33 -0.10 -0.05 -0.85 -0.05 -1.30 p orbitals: 10.12 5.57 2.33 8.88 2.34 5.24 0.58 9.47 4.59 9.95 d orbitals: 0.99 0.88 0.49 0.97 0.30 0.85 0.09 1.60 0.55 1.41 -------------------------------------------------------------------------------------------- ATOM# 24C : 11.12 6.45 2.80 9.89 2.32 5.99 0.62 10.22 5.09 10.05 s orbitals: 0.01 0.00 -0.02 0.04 -0.33 -0.10 -0.05 -0.85 -0.05 -1.30 p orbitals: 10.12 5.57 2.33 8.88 2.34 5.24 0.58 9.47 4.59 9.95 d orbitals: 0.99 0.88 0.49 0.97 0.30 0.85 0.09 1.60 0.55 1.41 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.03 0.00 0.00 -0.45 0.22 0.01 0.06 1.69 0.10 2.87 s orbitals: 0.03 0.00 0.00 -0.45 0.22 0.01 0.06 1.69 0.10 2.87 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.03 0.00 0.00 -0.45 0.22 0.01 0.06 1.69 0.10 2.87 s orbitals: 0.03 0.00 0.00 -0.45 0.22 0.01 0.06 1.69 0.10 2.87 -------------------------------------------------------------------------------------------- ATOM# 27H : -0.67 1.15 0.49 0.49 0.11 -0.22 0.32 -0.72 1.39 6.43 s orbitals: -0.67 1.15 0.49 0.49 0.11 -0.22 0.32 -0.72 1.39 6.43 -------------------------------------------------------------------------------------------- ATOM# 28H : -0.67 1.15 0.49 0.49 0.11 -0.22 0.32 -0.72 1.39 6.43 s orbitals: -0.67 1.15 0.49 0.49 0.11 -0.22 0.32 -0.72 1.39 6.43 -------------------------------------------------------------------------------------------- ATOM# 29H : -1.26 0.81 0.02 -1.41 0.80 0.61 0.00 7.76 0.25 -0.22 s orbitals: -1.26 0.81 0.02 -1.41 0.80 0.61 0.00 7.76 0.25 -0.22 -------------------------------------------------------------------------------------------- ATOM# 30H : -1.26 0.81 0.02 -1.41 0.80 0.61 0.00 7.76 0.25 -0.22 s orbitals: -1.26 0.81 0.02 -1.41 0.80 0.61 0.00 7.76 0.25 -0.22 -------------------------------------------------------------------------------------------- Alpha MO: 181 182 183 184 185 186 187 188 189 190 Energy(eV): 20.65 20.86 20.98 21.21 21.31 21.45 21.56 21.78 21.86 21.91 Symmetry: ag ag au ag au au ag ag au au ============================================================================================ ATOM# 1Cu: 4.99 7.26 3.98 4.21 0.77 1.02 0.54 0.16 1.83 4.86 s orbitals: -0.16 0.01 -0.03 -0.10 -0.01 -0.03 0.00 0.03 0.00 0.00 p orbitals: 0.18 2.11 1.39 -0.23 0.24 0.51 0.30 0.04 0.22 0.00 d orbitals: 4.96 5.14 2.61 4.55 0.54 0.54 0.25 0.10 1.60 4.86 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 4.99 7.26 3.98 4.21 0.77 1.02 0.54 0.16 1.83 4.86 s orbitals: -0.16 0.01 -0.03 -0.10 -0.01 -0.03 0.00 0.03 0.00 0.00 p orbitals: 0.18 2.11 1.39 -0.23 0.24 0.51 0.30 0.04 0.22 0.00 d orbitals: 4.96 5.14 2.61 4.55 0.54 0.54 0.25 0.10 1.60 4.86 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.43 5.71 4.73 -0.54 8.13 1.09 2.32 1.48 9.67 19.74 s orbitals: -0.02 0.02 -0.13 -0.01 0.01 -0.16 0.00 0.04 -0.04 0.00 p orbitals: 0.41 5.65 4.72 -0.57 8.07 1.25 2.28 1.32 9.52 19.38 d orbitals: 0.04 0.03 0.14 0.05 0.05 0.00 0.03 0.13 0.19 0.36 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.43 5.71 4.73 -0.54 8.13 1.09 2.32 1.48 9.67 19.74 s orbitals: -0.02 0.02 -0.13 -0.01 0.01 -0.16 0.00 0.04 -0.04 0.00 p orbitals: 0.41 5.65 4.72 -0.57 8.07 1.25 2.28 1.32 9.52 19.38 d orbitals: 0.04 0.03 0.14 0.05 0.05 0.00 0.03 0.13 0.19 0.36 -------------------------------------------------------------------------------------------- ATOM# 5N : 2.29 6.13 0.08 6.91 6.15 10.78 2.38 16.35 11.73 7.07 s orbitals: 0.18 0.14 0.08 0.53 0.06 0.32 0.10 0.50 0.76 0.30 p orbitals: 2.05 6.00 -0.10 5.94 6.00 10.29 2.22 15.76 10.67 6.41 d orbitals: 0.07 -0.02 0.10 0.45 0.09 0.17 0.06 0.09 0.30 0.37 -------------------------------------------------------------------------------------------- ATOM# 6N : 2.29 6.13 0.08 6.91 6.15 10.78 2.38 16.35 11.73 7.07 s orbitals: 0.18 0.14 0.08 0.53 0.06 0.32 0.10 0.50 0.76 0.30 p orbitals: 2.05 6.00 -0.10 5.94 6.00 10.29 2.22 15.76 10.67 6.41 d orbitals: 0.07 -0.02 0.10 0.45 0.09 0.17 0.06 0.09 0.30 0.37 -------------------------------------------------------------------------------------------- ATOM# 7C : 1.43 7.05 10.32 13.85 2.40 9.70 0.63 3.24 5.00 1.65 s orbitals: -0.01 0.19 4.78 4.46 1.28 3.44 0.01 0.19 0.10 0.09 p orbitals: 1.43 6.63 5.45 9.21 0.94 6.14 0.54 2.77 4.36 1.00 d orbitals: 0.00 0.23 0.10 0.17 0.17 0.11 0.07 0.28 0.54 0.56 -------------------------------------------------------------------------------------------- ATOM# 8C : 1.43 7.05 10.32 13.85 2.40 9.70 0.63 3.24 5.00 1.65 s orbitals: -0.01 0.19 4.78 4.46 1.28 3.44 0.01 0.19 0.10 0.09 p orbitals: 1.43 6.63 5.45 9.21 0.94 6.14 0.54 2.77 4.36 1.00 d orbitals: 0.00 0.23 0.10 0.17 0.17 0.11 0.07 0.28 0.54 0.56 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.07 12.51 13.51 0.47 0.52 2.60 1.87 19.93 12.85 6.23 s orbitals: -0.16 4.36 10.59 -1.20 -0.66 -2.01 1.44 16.43 9.77 5.13 p orbitals: 0.12 7.83 2.77 1.69 1.02 4.58 0.35 3.49 2.78 0.69 d orbitals: 0.10 0.32 0.15 -0.02 0.15 0.03 0.09 0.01 0.30 0.41 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.07 12.51 13.51 0.47 0.52 2.60 1.87 19.93 12.85 6.23 s orbitals: -0.16 4.36 10.59 -1.20 -0.66 -2.01 1.44 16.43 9.77 5.13 p orbitals: 0.12 7.83 2.77 1.69 1.02 4.58 0.35 3.49 2.78 0.69 d orbitals: 0.10 0.32 0.15 -0.02 0.15 0.03 0.09 0.01 0.30 0.41 -------------------------------------------------------------------------------------------- ATOM# 11C : 1.88 0.30 5.95 16.79 1.38 8.34 0.70 0.97 1.40 0.29 s orbitals: 0.92 0.28 4.69 12.61 1.79 8.22 0.07 1.44 0.39 -0.03 p orbitals: 0.81 -0.18 1.22 3.82 -0.61 -0.21 0.57 -0.83 0.53 -0.14 d orbitals: 0.15 0.21 0.03 0.37 0.20 0.33 0.06 0.36 0.48 0.46 -------------------------------------------------------------------------------------------- ATOM# 12C : 1.88 0.30 5.95 16.79 1.38 8.34 0.70 0.97 1.40 0.29 s orbitals: 0.92 0.28 4.69 12.61 1.79 8.22 0.07 1.44 0.39 -0.03 p orbitals: 0.81 -0.18 1.22 3.82 -0.61 -0.21 0.57 -0.83 0.53 -0.14 d orbitals: 0.15 0.21 0.03 0.37 0.20 0.33 0.06 0.36 0.48 0.46 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 0.62 -1.24 -2.07 -0.48 -1.60 0.10 0.11 0.81 0.13 s orbitals: 0.00 0.62 -1.24 -2.07 -0.48 -1.60 0.10 0.11 0.81 0.13 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.62 -1.24 -2.07 -0.48 -1.60 0.10 0.11 0.81 0.13 s orbitals: 0.00 0.62 -1.24 -2.07 -0.48 -1.60 0.10 0.11 0.81 0.13 -------------------------------------------------------------------------------------------- ATOM# 15H : -0.13 -2.96 -1.76 -0.01 -0.41 -1.11 0.01 0.67 0.27 0.73 s orbitals: -0.13 -2.96 -1.76 -0.01 -0.41 -1.11 0.01 0.67 0.27 0.73 -------------------------------------------------------------------------------------------- ATOM# 16H : -0.13 -2.96 -1.76 -0.01 -0.41 -1.11 0.01 0.67 0.27 0.73 s orbitals: -0.13 -2.96 -1.76 -0.01 -0.41 -1.11 0.01 0.67 0.27 0.73 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.03 0.13 0.03 0.96 0.03 0.25 0.06 -0.05 0.06 -0.05 s orbitals: 0.03 0.13 0.03 0.96 0.03 0.25 0.06 -0.05 0.06 -0.05 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.03 0.13 0.03 0.96 0.03 0.25 0.06 -0.05 0.06 -0.05 s orbitals: 0.03 0.13 0.03 0.96 0.03 0.25 0.06 -0.05 0.06 -0.05 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.29 0.29 -0.76 -0.59 0.55 0.81 -0.20 0.09 -0.49 -0.10 s orbitals: 0.29 0.29 -0.76 -0.59 0.55 0.81 -0.20 0.09 -0.49 -0.10 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.29 0.29 -0.76 -0.59 0.55 0.81 -0.20 0.09 -0.49 -0.10 s orbitals: 0.29 0.29 -0.76 -0.59 0.55 0.81 -0.20 0.09 -0.49 -0.10 -------------------------------------------------------------------------------------------- ATOM# 21S : 11.70 9.32 13.61 4.11 4.03 2.52 2.36 1.85 2.18 3.77 s orbitals: 2.42 0.01 8.24 0.94 2.33 0.27 0.06 0.03 0.28 -0.04 p orbitals: -0.21 0.11 -0.06 0.54 0.47 0.07 0.19 0.56 0.35 0.28 d orbitals: 9.50 9.20 5.44 2.63 1.24 2.18 2.10 1.27 1.55 3.53 -------------------------------------------------------------------------------------------- ATOM# 22S : 11.70 9.32 13.61 4.11 4.03 2.52 2.36 1.85 2.18 3.77 s orbitals: 2.42 0.01 8.24 0.94 2.33 0.27 0.06 0.03 0.28 -0.04 p orbitals: -0.21 0.11 -0.06 0.54 0.47 0.07 0.19 0.56 0.35 0.28 d orbitals: 9.50 9.20 5.44 2.63 1.24 2.18 2.10 1.27 1.55 3.53 -------------------------------------------------------------------------------------------- ATOM# 23C : 10.82 1.26 1.76 2.44 8.11 5.36 12.78 1.66 1.39 2.05 s orbitals: -0.28 0.04 0.51 -0.12 -0.15 -0.01 0.02 0.16 -0.03 -0.07 p orbitals: 8.49 0.77 0.97 1.82 5.53 3.84 9.03 0.88 0.87 1.38 d orbitals: 2.61 0.44 0.29 0.74 2.73 1.52 3.73 0.62 0.55 0.73 -------------------------------------------------------------------------------------------- ATOM# 24C : 10.82 1.26 1.76 2.44 8.11 5.36 12.78 1.66 1.39 2.05 s orbitals: -0.28 0.04 0.51 -0.12 -0.15 -0.01 0.02 0.16 -0.03 -0.07 p orbitals: 8.49 0.77 0.97 1.82 5.53 3.84 9.03 0.88 0.87 1.38 d orbitals: 2.61 0.44 0.29 0.74 2.73 1.52 3.73 0.62 0.55 0.73 -------------------------------------------------------------------------------------------- ATOM# 25H : 3.02 0.35 0.19 2.70 9.57 4.56 0.00 0.34 2.99 3.64 s orbitals: 3.02 0.35 0.19 2.70 9.57 4.56 0.00 0.34 2.99 3.64 -------------------------------------------------------------------------------------------- ATOM# 26H : 3.02 0.35 0.19 2.70 9.57 4.56 0.00 0.34 2.99 3.64 s orbitals: 3.02 0.35 0.19 2.70 9.57 4.56 0.00 0.34 2.99 3.64 -------------------------------------------------------------------------------------------- ATOM# 27H : 5.82 2.03 -0.11 0.00 6.95 0.15 12.67 2.13 0.32 0.00 s orbitals: 5.82 2.03 -0.11 0.00 6.95 0.15 12.67 2.13 0.32 0.00 -------------------------------------------------------------------------------------------- ATOM# 28H : 5.82 2.03 -0.11 0.00 6.95 0.15 12.67 2.13 0.32 0.00 s orbitals: 5.82 2.03 -0.11 0.00 6.95 0.15 12.67 2.13 0.32 0.00 -------------------------------------------------------------------------------------------- ATOM# 29H : 7.36 0.00 -0.28 0.76 2.31 5.52 13.78 1.07 0.00 0.01 s orbitals: 7.36 0.00 -0.28 0.76 2.31 5.52 13.78 1.07 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 30H : 7.36 0.00 -0.28 0.76 2.31 5.52 13.78 1.07 0.00 0.01 s orbitals: 7.36 0.00 -0.28 0.76 2.31 5.52 13.78 1.07 0.00 0.01 -------------------------------------------------------------------------------------------- Alpha MO: 191 192 193 194 195 196 197 198 199 200 Energy(eV): 22.08 22.60 23.15 23.55 24.26 24.30 24.67 24.78 24.99 25.69 Symmetry: ag au ag ag au ag au ag ag ag ============================================================================================ ATOM# 1Cu: 3.36 10.41 20.64 17.45 -0.06 21.77 0.99 3.46 9.60 5.83 s orbitals: -1.08 0.04 0.90 0.01 0.00 0.00 -0.11 0.02 0.08 0.05 p orbitals: 0.21 0.09 0.06 0.02 -0.28 0.23 0.50 0.08 0.18 1.35 d orbitals: 4.23 10.28 19.68 17.42 0.22 21.54 0.60 3.35 9.34 4.42 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 3.36 10.41 20.64 17.45 -0.06 21.77 0.99 3.46 9.60 5.83 s orbitals: -1.08 0.04 0.90 0.01 0.00 0.00 -0.11 0.02 0.08 0.05 p orbitals: 0.21 0.09 0.06 0.02 -0.28 0.23 0.50 0.08 0.18 1.35 d orbitals: 4.23 10.28 19.68 17.42 0.22 21.54 0.60 3.35 9.34 4.42 -------------------------------------------------------------------------------------------- ATOM# 3N : -0.18 0.20 1.31 1.04 0.15 18.35 9.93 3.43 1.18 14.42 s orbitals: 0.26 0.04 -0.41 0.29 0.00 -0.01 0.42 0.75 -0.04 0.70 p orbitals: -0.47 0.06 1.48 0.48 0.12 15.72 9.28 2.20 0.91 13.34 d orbitals: 0.03 0.10 0.25 0.27 0.03 2.63 0.23 0.49 0.31 0.37 -------------------------------------------------------------------------------------------- ATOM# 4N : -0.18 0.20 1.31 1.04 0.15 18.35 9.93 3.43 1.18 14.42 s orbitals: 0.26 0.04 -0.41 0.29 0.00 -0.01 0.42 0.75 -0.04 0.70 p orbitals: -0.47 0.06 1.48 0.48 0.12 15.72 9.28 2.20 0.91 13.34 d orbitals: 0.03 0.10 0.25 0.27 0.03 2.63 0.23 0.49 0.31 0.37 -------------------------------------------------------------------------------------------- ATOM# 5N : 1.75 1.56 0.95 0.66 0.01 2.53 2.21 3.73 0.30 7.23 s orbitals: -0.02 -0.03 0.10 0.03 0.00 0.00 0.84 2.21 -0.01 0.87 p orbitals: 1.73 1.57 0.80 0.55 0.00 1.73 1.03 1.19 0.17 4.87 d orbitals: 0.04 0.01 0.05 0.08 0.01 0.80 0.33 0.34 0.14 1.49 -------------------------------------------------------------------------------------------- ATOM# 6N : 1.75 1.56 0.95 0.66 0.01 2.53 2.21 3.73 0.30 7.23 s orbitals: -0.02 -0.03 0.10 0.03 0.00 0.00 0.84 2.21 -0.01 0.87 p orbitals: 1.73 1.57 0.80 0.55 0.00 1.73 1.03 1.19 0.17 4.87 d orbitals: 0.04 0.01 0.05 0.08 0.01 0.80 0.33 0.34 0.14 1.49 -------------------------------------------------------------------------------------------- ATOM# 7C : 2.75 2.59 4.47 2.34 0.03 3.16 18.77 22.12 1.62 16.40 s orbitals: 0.88 1.47 2.76 2.13 0.00 -0.31 11.07 17.68 0.00 4.76 p orbitals: 1.82 1.08 1.62 0.16 0.02 2.01 6.73 3.79 1.43 11.27 d orbitals: 0.05 0.04 0.09 0.05 0.02 1.47 0.98 0.65 0.19 0.37 -------------------------------------------------------------------------------------------- ATOM# 8C : 2.75 2.59 4.47 2.34 0.03 3.16 18.77 22.12 1.62 16.40 s orbitals: 0.88 1.47 2.76 2.13 0.00 -0.31 11.07 17.68 0.00 4.76 p orbitals: 1.82 1.08 1.62 0.16 0.02 2.01 6.73 3.79 1.43 11.27 d orbitals: 0.05 0.04 0.09 0.05 0.02 1.47 0.98 0.65 0.19 0.37 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.86 2.35 1.24 0.95 0.02 0.39 0.76 0.72 2.15 -3.65 s orbitals: -0.02 0.22 -0.20 -0.24 0.00 -0.05 -0.27 0.19 0.27 -0.63 p orbitals: 0.87 2.12 1.42 1.11 0.00 -0.99 0.67 0.38 1.69 -3.77 d orbitals: 0.01 0.00 0.03 0.08 0.02 1.43 0.36 0.16 0.19 0.74 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.86 2.35 1.24 0.95 0.02 0.39 0.76 0.72 2.15 -3.65 s orbitals: -0.02 0.22 -0.20 -0.24 0.00 -0.05 -0.27 0.19 0.27 -0.63 p orbitals: 0.87 2.12 1.42 1.11 0.00 -0.99 0.67 0.38 1.69 -3.77 d orbitals: 0.01 0.00 0.03 0.08 0.02 1.43 0.36 0.16 0.19 0.74 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.04 -0.06 -0.45 -0.13 0.01 1.81 18.98 14.93 3.69 2.27 s orbitals: 0.60 0.23 -0.03 0.03 0.00 0.18 15.52 15.04 2.37 0.64 p orbitals: -0.58 -0.30 -0.43 -0.20 0.00 0.93 2.80 -0.64 1.16 1.22 d orbitals: 0.02 0.01 0.01 0.05 0.01 0.71 0.66 0.52 0.15 0.41 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.04 -0.06 -0.45 -0.13 0.01 1.81 18.98 14.93 3.69 2.27 s orbitals: 0.60 0.23 -0.03 0.03 0.00 0.18 15.52 15.04 2.37 0.64 p orbitals: -0.58 -0.30 -0.43 -0.20 0.00 0.93 2.80 -0.64 1.16 1.22 d orbitals: 0.02 0.01 0.01 0.05 0.01 0.71 0.66 0.52 0.15 0.41 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.01 -0.32 -0.46 -0.04 0.01 -0.57 -3.90 -4.31 0.36 1.10 s orbitals: 0.01 -0.32 -0.46 -0.04 0.01 -0.57 -3.90 -4.31 0.36 1.10 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.01 -0.32 -0.46 -0.04 0.01 -0.57 -3.90 -4.31 0.36 1.10 s orbitals: 0.01 -0.32 -0.46 -0.04 0.01 -0.57 -3.90 -4.31 0.36 1.10 -------------------------------------------------------------------------------------------- ATOM# 15H : -0.06 -0.37 -0.20 -0.18 0.01 -0.04 0.48 0.03 -0.48 0.04 s orbitals: -0.06 -0.37 -0.20 -0.18 0.01 -0.04 0.48 0.03 -0.48 0.04 -------------------------------------------------------------------------------------------- ATOM# 16H : -0.06 -0.37 -0.20 -0.18 0.01 -0.04 0.48 0.03 -0.48 0.04 s orbitals: -0.06 -0.37 -0.20 -0.18 0.01 -0.04 0.48 0.03 -0.48 0.04 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.02 0.00 -0.05 0.00 0.00 0.00 -0.12 -0.37 -0.02 -0.43 s orbitals: 0.02 0.00 -0.05 0.00 0.00 0.00 -0.12 -0.37 -0.02 -0.43 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.02 0.00 -0.05 0.00 0.00 0.00 -0.12 -0.37 -0.02 -0.43 s orbitals: 0.02 0.00 -0.05 0.00 0.00 0.00 -0.12 -0.37 -0.02 -0.43 -------------------------------------------------------------------------------------------- ATOM# 19H : -0.03 -0.04 0.06 0.01 0.00 -0.16 -2.10 -1.63 -0.45 1.08 s orbitals: -0.03 -0.04 0.06 0.01 0.00 -0.16 -2.10 -1.63 -0.45 1.08 -------------------------------------------------------------------------------------------- ATOM# 20H : -0.03 -0.04 0.06 0.01 0.00 -0.16 -2.10 -1.63 -0.45 1.08 s orbitals: -0.03 -0.04 0.06 0.01 0.00 -0.16 -2.10 -1.63 -0.45 1.08 -------------------------------------------------------------------------------------------- ATOM# 21S : 22.61 9.41 13.52 15.75 12.50 1.62 3.55 1.34 6.67 5.10 s orbitals: 10.27 0.11 2.30 0.10 3.93 0.02 2.39 0.15 1.64 0.26 p orbitals: 0.23 0.10 0.07 0.21 0.72 0.06 0.09 0.17 0.77 0.18 d orbitals: 12.11 9.21 11.14 15.44 7.84 1.53 1.07 1.02 4.26 4.66 -------------------------------------------------------------------------------------------- ATOM# 22S : 22.61 9.41 13.52 15.75 12.50 1.62 3.55 1.34 6.67 5.10 s orbitals: 10.27 0.11 2.30 0.10 3.93 0.02 2.39 0.15 1.64 0.26 p orbitals: 0.23 0.10 0.07 0.21 0.72 0.06 0.09 0.17 0.77 0.18 d orbitals: 12.11 9.21 11.14 15.44 7.84 1.53 1.07 1.02 4.26 4.66 -------------------------------------------------------------------------------------------- ATOM# 23C : 6.66 7.65 7.18 5.16 21.71 0.58 0.29 3.61 14.74 0.64 s orbitals: 0.65 0.00 3.94 2.61 22.30 0.45 0.29 2.85 14.48 0.51 p orbitals: 4.66 5.14 2.36 1.47 -0.67 0.04 -0.04 0.58 -0.03 0.10 d orbitals: 1.35 2.52 0.87 1.07 0.08 0.09 0.04 0.17 0.29 0.03 -------------------------------------------------------------------------------------------- ATOM# 24C : 6.66 7.65 7.18 5.16 21.71 0.58 0.29 3.61 14.74 0.64 s orbitals: 0.65 0.00 3.94 2.61 22.30 0.45 0.29 2.85 14.48 0.51 p orbitals: 4.66 5.14 2.36 1.47 -0.67 0.04 -0.04 0.58 -0.03 0.10 d orbitals: 1.35 2.52 0.87 1.07 0.08 0.09 0.04 0.17 0.29 0.03 -------------------------------------------------------------------------------------------- ATOM# 25H : 12.57 0.00 2.41 0.29 4.56 0.12 -0.04 1.56 6.53 0.02 s orbitals: 12.57 0.00 2.41 0.29 4.56 0.12 -0.04 1.56 6.53 0.02 -------------------------------------------------------------------------------------------- ATOM# 26H : 12.57 0.00 2.41 0.29 4.56 0.12 -0.04 1.56 6.53 0.02 s orbitals: 12.57 0.00 2.41 0.29 4.56 0.12 -0.04 1.56 6.53 0.02 -------------------------------------------------------------------------------------------- ATOM# 27H : -0.31 8.33 -0.26 3.60 5.67 -0.02 0.04 0.31 2.57 0.03 s orbitals: -0.31 8.33 -0.26 3.60 5.67 -0.02 0.04 0.31 2.57 0.03 -------------------------------------------------------------------------------------------- ATOM# 28H : -0.31 8.33 -0.26 3.60 5.67 -0.02 0.04 0.31 2.57 0.03 s orbitals: -0.31 8.33 -0.26 3.60 5.67 -0.02 0.04 0.31 2.57 0.03 -------------------------------------------------------------------------------------------- ATOM# 29H : -0.05 8.30 -0.35 3.10 5.38 0.46 0.15 1.07 1.54 -0.08 s orbitals: -0.05 8.30 -0.35 3.10 5.38 0.46 0.15 1.07 1.54 -0.08 -------------------------------------------------------------------------------------------- ATOM# 30H : -0.05 8.30 -0.35 3.10 5.38 0.46 0.15 1.07 1.54 -0.08 s orbitals: -0.05 8.30 -0.35 3.10 5.38 0.46 0.15 1.07 1.54 -0.08 -------------------------------------------------------------------------------------------- Alpha MO: 201 202 203 204 205 206 207 208 209 210 Energy(eV): 25.77 27.71 27.96 29.14 29.25 29.87 30.24 31.69 31.91 31.98 Symmetry: au ag au au ag au ag au ag au ============================================================================================ ATOM# 1Cu: 1.33 28.30 22.72 8.92 4.91 8.55 10.89 0.00 1.59 25.70 s orbitals: -0.09 -0.59 2.19 0.25 0.04 0.11 0.00 -0.05 -0.11 0.78 p orbitals: 0.80 2.89 2.60 1.59 0.95 0.91 1.53 -0.19 -0.07 -3.68 d orbitals: 0.62 25.99 17.93 7.08 3.92 7.53 9.36 0.24 1.77 28.60 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 1.33 28.30 22.72 8.92 4.91 8.55 10.89 0.00 1.59 25.70 s orbitals: -0.09 -0.59 2.19 0.25 0.04 0.11 0.00 -0.05 -0.11 0.78 p orbitals: 0.80 2.89 2.60 1.59 0.95 0.91 1.53 -0.19 -0.07 -3.68 d orbitals: 0.62 25.99 17.93 7.08 3.92 7.53 9.36 0.24 1.77 28.60 -------------------------------------------------------------------------------------------- ATOM# 3N : 14.14 1.67 3.66 5.51 8.46 0.84 3.22 1.92 3.03 23.33 s orbitals: 1.14 0.51 1.89 0.12 0.83 0.25 0.18 -0.06 -0.13 -1.83 p orbitals: 12.61 0.72 0.90 4.67 6.52 0.09 2.45 1.70 2.60 22.03 d orbitals: 0.39 0.43 0.88 0.71 1.11 0.49 0.59 0.27 0.56 3.13 -------------------------------------------------------------------------------------------- ATOM# 4N : 14.14 1.67 3.66 5.51 8.46 0.84 3.22 1.92 3.03 23.33 s orbitals: 1.14 0.51 1.89 0.12 0.83 0.25 0.18 -0.06 -0.13 -1.83 p orbitals: 12.61 0.72 0.90 4.67 6.52 0.09 2.45 1.70 2.60 22.03 d orbitals: 0.39 0.43 0.88 0.71 1.11 0.49 0.59 0.27 0.56 3.13 -------------------------------------------------------------------------------------------- ATOM# 5N : 7.91 0.78 1.52 5.94 12.03 8.09 8.22 33.80 31.21 0.53 s orbitals: 1.91 -0.01 0.04 1.32 2.18 0.04 2.64 14.81 9.42 0.05 p orbitals: 4.38 0.63 1.37 3.66 8.51 7.30 4.86 16.28 18.58 0.26 d orbitals: 1.62 0.15 0.11 0.96 1.34 0.75 0.72 2.71 3.21 0.23 -------------------------------------------------------------------------------------------- ATOM# 6N : 7.91 0.78 1.52 5.94 12.03 8.09 8.22 33.80 31.21 0.53 s orbitals: 1.91 -0.01 0.04 1.32 2.18 0.04 2.64 14.81 9.42 0.05 p orbitals: 4.38 0.63 1.37 3.66 8.51 7.30 4.86 16.28 18.58 0.26 d orbitals: 1.62 0.15 0.11 0.96 1.34 0.75 0.72 2.71 3.21 0.23 -------------------------------------------------------------------------------------------- ATOM# 7C : 20.76 -0.10 0.27 4.90 2.51 0.16 1.53 2.62 5.84 -2.05 s orbitals: 13.81 0.40 0.50 -0.31 -0.19 -0.01 -0.12 0.00 0.35 -0.50 p orbitals: 6.72 -0.54 -0.38 4.79 2.25 -0.23 1.00 2.51 5.18 -1.69 d orbitals: 0.23 0.05 0.16 0.42 0.44 0.40 0.65 0.11 0.31 0.14 -------------------------------------------------------------------------------------------- ATOM# 8C : 20.76 -0.10 0.27 4.90 2.51 0.16 1.53 2.62 5.84 -2.05 s orbitals: 13.81 0.40 0.50 -0.31 -0.19 -0.01 -0.12 0.00 0.35 -0.50 p orbitals: 6.72 -0.54 -0.38 4.79 2.25 -0.23 1.00 2.51 5.18 -1.69 d orbitals: 0.23 0.05 0.16 0.42 0.44 0.40 0.65 0.11 0.31 0.14 -------------------------------------------------------------------------------------------- ATOM# 9C : -4.39 0.65 0.40 0.32 1.76 9.35 11.12 3.64 2.99 -2.27 s orbitals: -1.05 -0.01 0.11 0.05 0.10 0.03 -0.02 1.74 1.63 -1.16 p orbitals: -3.99 0.60 0.17 0.21 1.49 8.55 10.19 1.53 0.35 -1.49 d orbitals: 0.65 0.05 0.12 0.06 0.18 0.77 0.95 0.37 1.01 0.37 -------------------------------------------------------------------------------------------- ATOM# 10C : -4.39 0.65 0.40 0.32 1.76 9.35 11.12 3.64 2.99 -2.27 s orbitals: -1.05 -0.01 0.11 0.05 0.10 0.03 -0.02 1.74 1.63 -1.16 p orbitals: -3.99 0.60 0.17 0.21 1.49 8.55 10.19 1.53 0.35 -1.49 d orbitals: 0.65 0.05 0.12 0.06 0.18 0.77 0.95 0.37 1.01 0.37 -------------------------------------------------------------------------------------------- ATOM# 11C : 3.11 1.45 0.89 8.17 11.26 8.74 5.29 2.22 2.68 2.23 s orbitals: 3.57 0.40 0.07 -0.10 0.06 0.68 1.10 2.22 1.94 1.09 p orbitals: -0.88 0.92 0.70 7.72 10.22 6.79 3.12 -0.12 0.68 1.01 d orbitals: 0.41 0.13 0.12 0.55 0.97 1.27 1.07 0.13 0.07 0.12 -------------------------------------------------------------------------------------------- ATOM# 12C : 3.11 1.45 0.89 8.17 11.26 8.74 5.29 2.22 2.68 2.23 s orbitals: 3.57 0.40 0.07 -0.10 0.06 0.68 1.10 2.22 1.94 1.09 p orbitals: -0.88 0.92 0.70 7.72 10.22 6.79 3.12 -0.12 0.68 1.01 d orbitals: 0.41 0.13 0.12 0.55 0.97 1.27 1.07 0.13 0.07 0.12 -------------------------------------------------------------------------------------------- ATOM# 13H : 2.64 0.11 0.23 0.46 1.70 0.01 0.20 0.48 1.68 0.29 s orbitals: 2.64 0.11 0.23 0.46 1.70 0.01 0.20 0.48 1.68 0.29 -------------------------------------------------------------------------------------------- ATOM# 14H : 2.64 0.11 0.23 0.46 1.70 0.01 0.20 0.48 1.68 0.29 s orbitals: 2.64 0.11 0.23 0.46 1.70 0.01 0.20 0.48 1.68 0.29 -------------------------------------------------------------------------------------------- ATOM# 15H : -0.27 0.16 0.26 0.01 -0.06 0.44 2.34 1.12 0.41 0.01 s orbitals: -0.27 0.16 0.26 0.01 -0.06 0.44 2.34 1.12 0.41 0.01 -------------------------------------------------------------------------------------------- ATOM# 16H : -0.27 0.16 0.26 0.01 -0.06 0.44 2.34 1.12 0.41 0.01 s orbitals: -0.27 0.16 0.26 0.01 -0.06 0.44 2.34 1.12 0.41 0.01 -------------------------------------------------------------------------------------------- ATOM# 17H : -0.63 -0.01 0.00 -0.09 -0.14 -0.02 -0.35 -2.21 -1.88 0.00 s orbitals: -0.63 -0.01 0.00 -0.09 -0.14 -0.02 -0.35 -2.21 -1.88 0.00 -------------------------------------------------------------------------------------------- ATOM# 18H : -0.63 -0.01 0.00 -0.09 -0.14 -0.02 -0.35 -2.21 -1.88 0.00 s orbitals: -0.63 -0.01 0.00 -0.09 -0.14 -0.02 -0.35 -2.21 -1.88 0.00 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.84 0.37 0.49 2.07 3.31 1.34 0.29 0.62 0.88 0.00 s orbitals: 0.84 0.37 0.49 2.07 3.31 1.34 0.29 0.62 0.88 0.00 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.84 0.37 0.49 2.07 3.31 1.34 0.29 0.62 0.88 0.00 s orbitals: 0.84 0.37 0.49 2.07 3.31 1.34 0.29 0.62 0.88 0.00 -------------------------------------------------------------------------------------------- ATOM# 21S : 4.28 12.75 19.41 7.35 4.12 5.84 7.16 1.03 0.96 1.42 s orbitals: 2.55 5.18 0.05 0.55 0.02 0.01 -0.01 1.38 -0.04 0.17 p orbitals: 0.30 -1.40 0.04 -0.30 0.06 -0.21 0.12 -0.59 0.04 0.18 d orbitals: 1.43 8.96 19.33 7.10 4.05 6.05 7.04 0.25 0.97 1.07 -------------------------------------------------------------------------------------------- ATOM# 22S : 4.28 12.75 19.41 7.35 4.12 5.84 7.16 1.03 0.96 1.42 s orbitals: 2.55 5.18 0.05 0.55 0.02 0.01 -0.01 1.38 -0.04 0.17 p orbitals: 0.30 -1.40 0.04 -0.30 0.06 -0.21 0.12 -0.59 0.04 0.18 d orbitals: 1.43 8.96 19.33 7.10 4.05 6.05 7.04 0.25 0.97 1.07 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.13 0.46 0.11 6.03 0.11 6.46 0.12 5.02 0.70 0.69 s orbitals: 0.11 -0.04 0.06 5.74 0.04 6.22 0.01 5.21 0.69 0.61 p orbitals: -0.07 0.15 0.00 0.06 0.03 0.02 0.05 -0.21 0.00 0.05 d orbitals: 0.09 0.35 0.05 0.24 0.04 0.22 0.06 0.02 0.01 0.03 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.13 0.46 0.11 6.03 0.11 6.46 0.12 5.02 0.70 0.69 s orbitals: 0.11 -0.04 0.06 5.74 0.04 6.22 0.01 5.21 0.69 0.61 p orbitals: -0.07 0.15 0.00 0.06 0.03 0.02 0.05 -0.21 0.00 0.05 d orbitals: 0.09 0.35 0.05 0.24 0.04 0.22 0.06 0.02 0.01 0.03 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.01 1.78 0.00 0.03 0.04 0.08 0.00 -0.09 -0.07 0.00 s orbitals: 0.01 1.78 0.00 0.03 0.04 0.08 0.00 -0.09 -0.07 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.01 1.78 0.00 0.03 0.04 0.08 0.00 -0.09 -0.07 0.00 s orbitals: 0.01 1.78 0.00 0.03 0.04 0.08 0.00 -0.09 -0.07 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.14 0.75 0.03 0.10 0.02 0.11 -0.01 -0.14 -0.04 0.21 s orbitals: 0.14 0.75 0.03 0.10 0.02 0.11 -0.01 -0.14 -0.04 0.21 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.14 0.75 0.03 0.10 0.02 0.11 -0.01 -0.14 -0.04 0.21 s orbitals: 0.14 0.75 0.03 0.10 0.02 0.11 -0.01 -0.14 -0.04 0.21 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.89 0.00 0.28 -0.02 0.02 -0.02 -0.04 0.02 -0.09 s orbitals: 0.00 0.89 0.00 0.28 -0.02 0.02 -0.02 -0.04 0.02 -0.09 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.89 0.00 0.28 -0.02 0.02 -0.02 -0.04 0.02 -0.09 s orbitals: 0.00 0.89 0.00 0.28 -0.02 0.02 -0.02 -0.04 0.02 -0.09 -------------------------------------------------------------------------------------------- Alpha MO: 211 212 213 214 215 216 217 218 219 220 Energy(eV): 32.33 32.69 32.76 32.83 33.53 33.68 33.73 33.98 34.35 34.60 Symmetry: au au ag ag au ag au ag au au ============================================================================================ ATOM# 1Cu: 2.90 0.51 0.08 0.57 3.47 0.46 5.40 -3.06 0.78 3.64 s orbitals: 0.00 0.01 0.04 0.04 0.00 -0.05 -0.01 -1.89 0.00 -0.50 p orbitals: -0.54 0.05 -0.57 -0.30 0.12 -0.01 0.07 -0.27 0.05 -0.37 d orbitals: 3.44 0.46 0.62 0.83 3.35 0.51 5.33 -0.89 0.73 4.51 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 2.90 0.51 0.08 0.57 3.47 0.46 5.40 -3.06 0.78 3.64 s orbitals: 0.00 0.01 0.04 0.04 0.00 -0.05 -0.01 -1.89 0.00 -0.50 p orbitals: -0.54 0.05 -0.57 -0.30 0.12 -0.01 0.07 -0.27 0.05 -0.37 d orbitals: 3.44 0.46 0.62 0.83 3.35 0.51 5.33 -0.89 0.73 4.51 -------------------------------------------------------------------------------------------- ATOM# 3N : 2.37 3.29 7.67 4.32 19.08 15.69 23.06 35.34 5.77 27.73 s orbitals: 0.02 0.00 -0.01 0.00 0.06 0.10 0.04 3.01 0.00 5.52 p orbitals: 1.79 0.60 6.32 3.24 10.01 1.10 16.09 30.82 2.37 19.09 d orbitals: 0.56 2.69 1.36 1.08 9.02 14.49 6.93 1.50 3.40 3.12 -------------------------------------------------------------------------------------------- ATOM# 4N : 2.37 3.29 7.67 4.32 19.08 15.69 23.06 35.34 5.77 27.73 s orbitals: 0.02 0.00 -0.01 0.00 0.06 0.10 0.04 3.01 0.00 5.52 p orbitals: 1.79 0.60 6.32 3.24 10.01 1.10 16.09 30.82 2.37 19.09 d orbitals: 0.56 2.69 1.36 1.08 9.02 14.49 6.93 1.50 3.40 3.12 -------------------------------------------------------------------------------------------- ATOM# 5N : 3.61 15.83 10.46 12.66 5.92 3.46 1.69 16.28 17.09 27.13 s orbitals: 0.25 0.01 3.95 1.99 0.16 0.53 0.53 15.36 0.21 25.11 p orbitals: 2.71 0.08 0.08 0.03 0.20 0.16 0.26 0.19 0.07 0.45 d orbitals: 0.65 15.75 6.43 10.65 5.57 2.77 0.90 0.73 16.80 1.57 -------------------------------------------------------------------------------------------- ATOM# 6N : 3.61 15.83 10.46 12.66 5.92 3.46 1.69 16.28 17.09 27.13 s orbitals: 0.25 0.01 3.95 1.99 0.16 0.53 0.53 15.36 0.21 25.11 p orbitals: 2.71 0.08 0.08 0.03 0.20 0.16 0.26 0.19 0.07 0.45 d orbitals: 0.65 15.75 6.43 10.65 5.57 2.77 0.90 0.73 16.80 1.57 -------------------------------------------------------------------------------------------- ATOM# 7C : 2.01 8.33 3.02 5.16 3.85 10.98 5.82 -2.50 7.83 2.01 s orbitals: 0.15 -0.04 0.12 0.06 -0.35 -0.04 -0.61 -2.21 -0.01 -0.11 p orbitals: 1.54 0.18 -0.01 0.02 0.68 0.00 0.76 -1.40 -0.03 0.49 d orbitals: 0.32 8.19 2.91 5.08 3.52 11.02 5.68 1.10 7.87 1.63 -------------------------------------------------------------------------------------------- ATOM# 8C : 2.01 8.33 3.02 5.16 3.85 10.98 5.82 -2.50 7.83 2.01 s orbitals: 0.15 -0.04 0.12 0.06 -0.35 -0.04 -0.61 -2.21 -0.01 -0.11 p orbitals: 1.54 0.18 -0.01 0.02 0.68 0.00 0.76 -1.40 -0.03 0.49 d orbitals: 0.32 8.19 2.91 5.08 3.52 11.02 5.68 1.10 7.87 1.63 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.79 14.16 4.22 8.62 9.64 11.04 5.00 -11.83 -0.04 -14.98 s orbitals: 0.13 -0.02 -0.76 -0.35 -0.24 -0.29 -0.21 -7.54 0.01 -10.81 p orbitals: 0.08 0.25 -1.01 -0.35 0.06 -0.13 0.19 -4.99 -0.12 -5.59 d orbitals: 0.58 13.93 5.99 9.32 9.82 11.46 5.02 0.69 0.07 1.43 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.79 14.16 4.22 8.62 9.64 11.04 5.00 -11.83 -0.04 -14.98 s orbitals: 0.13 -0.02 -0.76 -0.35 -0.24 -0.29 -0.21 -7.54 0.01 -10.81 p orbitals: 0.08 0.25 -1.01 -0.35 0.06 -0.13 0.19 -4.99 -0.12 -5.59 d orbitals: 0.58 13.93 5.99 9.32 9.82 11.46 5.02 0.69 0.07 1.43 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.72 7.70 2.16 4.81 4.38 8.14 3.59 -0.26 18.15 -2.41 s orbitals: 0.07 0.02 -0.08 -0.08 -0.11 0.00 -0.30 -0.17 -0.05 -1.20 p orbitals: 0.56 0.15 -0.33 -0.09 0.21 0.17 0.13 -1.12 0.03 -2.57 d orbitals: 0.09 7.53 2.56 4.97 4.27 7.96 3.75 1.04 18.16 1.36 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.72 7.70 2.16 4.81 4.38 8.14 3.59 -0.26 18.15 -2.41 s orbitals: 0.07 0.02 -0.08 -0.08 -0.11 0.00 -0.30 -0.17 -0.05 -1.20 p orbitals: 0.56 0.15 -0.33 -0.09 0.21 0.17 0.13 -1.12 0.03 -2.57 d orbitals: 0.09 7.53 2.56 4.97 4.27 7.96 3.75 1.04 18.16 1.36 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.67 0.02 0.08 0.03 0.32 0.07 0.41 1.39 0.00 2.68 s orbitals: 0.67 0.02 0.08 0.03 0.32 0.07 0.41 1.39 0.00 2.68 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.67 0.02 0.08 0.03 0.32 0.07 0.41 1.39 0.00 2.68 s orbitals: 0.67 0.02 0.08 0.03 0.32 0.07 0.41 1.39 0.00 2.68 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.03 0.14 0.12 0.64 0.04 1.22 1.65 0.08 2.26 s orbitals: 0.00 0.03 0.14 0.12 0.64 0.04 1.22 1.65 0.08 2.26 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.03 0.14 0.12 0.64 0.04 1.22 1.65 0.08 2.26 s orbitals: 0.00 0.03 0.14 0.12 0.64 0.04 1.22 1.65 0.08 2.26 -------------------------------------------------------------------------------------------- ATOM# 17H : -0.07 0.00 -0.07 -0.03 0.00 0.00 -0.01 -0.04 0.00 -0.06 s orbitals: -0.07 0.00 -0.07 -0.03 0.00 0.00 -0.01 -0.04 0.00 -0.06 -------------------------------------------------------------------------------------------- ATOM# 18H : -0.07 0.00 -0.07 -0.03 0.00 0.00 -0.01 -0.04 0.00 -0.06 s orbitals: -0.07 0.00 -0.07 -0.03 0.00 0.00 -0.01 -0.04 0.00 -0.06 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.13 0.00 0.05 0.04 -0.01 0.01 0.00 0.49 0.01 1.15 s orbitals: 0.13 0.00 0.05 0.04 -0.01 0.01 0.00 0.49 0.01 1.15 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.13 0.00 0.05 0.04 -0.01 0.01 0.00 0.49 0.01 1.15 s orbitals: 0.13 0.00 0.05 0.04 -0.01 0.01 0.00 0.49 0.01 1.15 -------------------------------------------------------------------------------------------- ATOM# 21S : 9.44 0.03 1.09 0.77 2.28 0.05 3.55 2.85 0.28 0.64 s orbitals: 9.78 0.02 2.05 1.43 0.01 0.01 -0.13 3.97 0.05 0.07 p orbitals: -3.63 0.00 -2.55 -1.61 0.46 0.01 0.82 -1.44 0.04 0.34 d orbitals: 3.30 0.01 1.59 0.95 1.81 0.03 2.86 0.32 0.19 0.22 -------------------------------------------------------------------------------------------- ATOM# 22S : 9.44 0.03 1.09 0.77 2.28 0.05 3.55 2.85 0.28 0.64 s orbitals: 9.78 0.02 2.05 1.43 0.01 0.01 -0.13 3.97 0.05 0.07 p orbitals: -3.63 0.00 -2.55 -1.61 0.46 0.01 0.82 -1.44 0.04 0.34 d orbitals: 3.30 0.01 1.59 0.95 1.81 0.03 2.86 0.32 0.19 0.22 -------------------------------------------------------------------------------------------- ATOM# 23C : 29.79 0.09 21.33 13.11 0.44 0.03 0.27 8.29 0.07 0.24 s orbitals: 31.24 0.09 21.74 13.40 0.46 0.03 0.25 8.91 0.05 0.20 p orbitals: -1.51 0.00 -0.53 -0.36 -0.04 0.00 -0.01 -0.71 0.00 0.01 d orbitals: 0.07 0.01 0.13 0.08 0.02 0.01 0.03 0.09 0.02 0.04 -------------------------------------------------------------------------------------------- ATOM# 24C : 29.79 0.09 21.33 13.11 0.44 0.03 0.27 8.29 0.07 0.24 s orbitals: 31.24 0.09 21.74 13.40 0.46 0.03 0.25 8.91 0.05 0.20 p orbitals: -1.51 0.00 -0.53 -0.36 -0.04 0.00 -0.01 -0.71 0.00 0.01 d orbitals: 0.07 0.01 0.13 0.08 0.02 0.01 0.03 0.09 0.02 0.04 -------------------------------------------------------------------------------------------- ATOM# 25H : -0.54 0.00 -0.47 -0.25 -0.03 0.01 -0.02 0.83 0.00 -0.01 s orbitals: -0.54 0.00 -0.47 -0.25 -0.03 0.01 -0.02 0.83 0.00 -0.01 -------------------------------------------------------------------------------------------- ATOM# 26H : -0.54 0.00 -0.47 -0.25 -0.03 0.01 -0.02 0.83 0.00 -0.01 s orbitals: -0.54 0.00 -0.47 -0.25 -0.03 0.01 -0.02 0.83 0.00 -0.01 -------------------------------------------------------------------------------------------- ATOM# 27H : -1.00 -0.01 0.17 0.07 0.03 0.01 0.02 0.26 -0.01 -0.03 s orbitals: -1.00 -0.01 0.17 0.07 0.03 0.01 0.02 0.26 -0.01 -0.03 -------------------------------------------------------------------------------------------- ATOM# 28H : -1.00 -0.01 0.17 0.07 0.03 0.01 0.02 0.26 -0.01 -0.03 s orbitals: -1.00 -0.01 0.17 0.07 0.03 0.01 0.02 0.26 -0.01 -0.03 -------------------------------------------------------------------------------------------- ATOM# 29H : -0.81 0.00 0.07 0.01 -0.02 0.01 0.00 0.31 0.00 0.02 s orbitals: -0.81 0.00 0.07 0.01 -0.02 0.01 0.00 0.31 0.00 0.02 -------------------------------------------------------------------------------------------- ATOM# 30H : -0.81 0.00 0.07 0.01 -0.02 0.01 0.00 0.31 0.00 0.02 s orbitals: -0.81 0.00 0.07 0.01 -0.02 0.01 0.00 0.31 0.00 0.02 -------------------------------------------------------------------------------------------- Alpha MO: 221 222 223 224 225 226 227 228 229 230 Energy(eV): 34.63 35.76 38.37 38.52 38.52 38.56 39.68 40.53 40.86 42.18 Symmetry: ag ag ag au ag au au ag ag au ============================================================================================ ATOM# 1Cu: 1.80 16.91 -1.27 0.04 0.04 -0.90 1.50 1.62 4.52 1.32 s orbitals: 0.00 0.01 -0.44 0.00 0.00 -0.10 0.00 -0.61 -0.05 -0.39 p orbitals: 0.01 0.65 -1.09 0.00 0.00 -0.88 0.32 -0.10 0.02 -0.69 d orbitals: 1.80 16.26 0.25 0.03 0.04 0.08 1.18 2.34 4.55 2.41 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 1.80 16.91 -1.27 0.04 0.04 -0.90 1.50 1.62 4.52 1.32 s orbitals: 0.00 0.01 -0.44 0.00 0.00 -0.10 0.00 -0.61 -0.05 -0.39 p orbitals: 0.01 0.65 -1.09 0.00 0.00 -0.88 0.32 -0.10 0.02 -0.69 d orbitals: 1.80 16.26 0.25 0.03 0.04 0.08 1.18 2.34 4.55 2.41 -------------------------------------------------------------------------------------------- ATOM# 3N : 3.72 28.94 59.88 4.27 4.17 58.33 22.20 15.91 21.21 11.63 s orbitals: 0.00 0.91 55.22 0.07 0.02 54.65 0.17 -0.44 0.02 -0.13 p orbitals: 2.25 26.47 -1.94 0.00 0.00 -2.76 0.48 12.79 1.48 10.03 d orbitals: 1.46 1.55 6.59 4.20 4.15 6.45 21.55 3.56 19.71 1.73 -------------------------------------------------------------------------------------------- ATOM# 4N : 3.72 28.94 59.88 4.27 4.17 58.33 22.20 15.91 21.21 11.63 s orbitals: 0.00 0.91 55.22 0.07 0.02 54.65 0.17 -0.44 0.02 -0.13 p orbitals: 2.25 26.47 -1.94 0.00 0.00 -2.76 0.48 12.79 1.48 10.03 d orbitals: 1.46 1.55 6.59 4.20 4.15 6.45 21.55 3.56 19.71 1.73 -------------------------------------------------------------------------------------------- ATOM# 5N : 20.84 0.32 1.84 5.13 5.51 1.29 6.93 32.49 6.11 37.92 s orbitals: 0.00 0.11 -0.04 0.01 0.01 0.15 0.02 20.17 0.97 17.55 p orbitals: 0.06 0.00 0.47 0.09 0.11 -0.05 0.24 7.66 0.63 12.85 d orbitals: 20.78 0.21 1.41 5.03 5.39 1.19 6.67 4.66 4.51 7.52 -------------------------------------------------------------------------------------------- ATOM# 6N : 20.84 0.32 1.84 5.13 5.51 1.29 6.93 32.49 6.11 37.92 s orbitals: 0.00 0.11 -0.04 0.01 0.01 0.15 0.02 20.17 0.97 17.55 p orbitals: 0.06 0.00 0.47 0.09 0.11 -0.05 0.24 7.66 0.63 12.85 d orbitals: 20.78 0.21 1.41 5.03 5.39 1.19 6.67 4.66 4.51 7.52 -------------------------------------------------------------------------------------------- ATOM# 7C : 4.12 1.55 -11.57 15.70 16.19 -10.28 8.50 0.34 8.56 1.01 s orbitals: -0.01 0.22 -4.52 0.00 0.00 -4.00 -0.04 -0.40 0.06 -1.80 p orbitals: -0.08 0.66 -7.20 0.41 0.43 -6.46 0.06 -0.69 0.09 2.85 d orbitals: 4.21 0.67 0.15 15.29 15.76 0.18 8.48 1.43 8.41 -0.03 -------------------------------------------------------------------------------------------- ATOM# 8C : 4.12 1.55 -11.57 15.70 16.19 -10.28 8.50 0.34 8.56 1.01 s orbitals: -0.01 0.22 -4.52 0.00 0.00 -4.00 -0.04 -0.40 0.06 -1.80 p orbitals: -0.08 0.66 -7.20 0.41 0.43 -6.46 0.06 -0.69 0.09 2.85 d orbitals: 4.21 0.67 0.15 15.29 15.76 0.18 8.48 1.43 8.41 -0.03 -------------------------------------------------------------------------------------------- ATOM# 9C : -0.08 -3.23 -7.51 15.19 14.86 -6.96 5.93 -1.67 6.35 -1.91 s orbitals: -0.01 -1.66 -2.18 0.00 0.00 -1.68 0.00 -2.19 -0.11 -1.41 p orbitals: -0.10 -2.79 -5.74 0.50 0.49 -5.82 0.00 -0.46 -0.08 -0.65 d orbitals: 0.03 1.22 0.40 14.69 14.37 0.55 5.93 0.98 6.53 0.14 -------------------------------------------------------------------------------------------- ATOM# 10C : -0.08 -3.23 -7.51 15.19 14.86 -6.96 5.93 -1.67 6.35 -1.91 s orbitals: -0.01 -1.66 -2.18 0.00 0.00 -1.68 0.00 -2.19 -0.11 -1.41 p orbitals: -0.10 -2.79 -5.74 0.50 0.49 -5.82 0.00 -0.46 -0.08 -0.65 d orbitals: 0.03 1.22 0.40 14.69 14.37 0.55 5.93 0.98 6.53 0.14 -------------------------------------------------------------------------------------------- ATOM# 11C : 19.52 -0.28 8.41 9.66 9.22 7.93 4.60 -0.43 3.07 -2.18 s orbitals: 0.00 -0.28 2.35 0.00 0.00 1.98 0.01 -4.18 -0.23 -4.45 p orbitals: 0.16 -0.19 4.67 0.20 0.18 4.84 0.21 3.01 0.22 1.41 d orbitals: 19.36 0.20 1.39 9.46 9.04 1.11 4.38 0.74 3.07 0.86 -------------------------------------------------------------------------------------------- ATOM# 12C : 19.52 -0.28 8.41 9.66 9.22 7.93 4.60 -0.43 3.07 -2.18 s orbitals: 0.00 -0.28 2.35 0.00 0.00 1.98 0.01 -4.18 -0.23 -4.45 p orbitals: 0.16 -0.19 4.67 0.20 0.18 4.84 0.21 3.01 0.22 1.41 d orbitals: 19.36 0.20 1.39 9.46 9.04 1.11 4.38 0.74 3.07 0.86 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 1.20 -0.11 0.00 0.00 -0.14 0.00 -0.38 -0.01 -0.10 s orbitals: 0.00 1.20 -0.11 0.00 0.00 -0.14 0.00 -0.38 -0.01 -0.10 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 1.20 -0.11 0.00 0.00 -0.14 0.00 -0.38 -0.01 -0.10 s orbitals: 0.00 1.20 -0.11 0.00 0.00 -0.14 0.00 -0.38 -0.01 -0.10 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.01 1.27 -0.12 0.00 0.00 -0.07 0.00 0.11 0.01 -0.14 s orbitals: 0.01 1.27 -0.12 0.00 0.00 -0.07 0.00 0.11 0.01 -0.14 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.01 1.27 -0.12 0.00 0.00 -0.07 0.00 0.11 0.01 -0.14 s orbitals: 0.01 1.27 -0.12 0.00 0.00 -0.07 0.00 0.11 0.01 -0.14 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.03 -0.02 0.00 0.00 -0.03 0.00 0.87 0.05 1.68 s orbitals: 0.00 0.03 -0.02 0.00 0.00 -0.03 0.00 0.87 0.05 1.68 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.00 0.03 -0.02 0.00 0.00 -0.03 0.00 0.87 0.05 1.68 s orbitals: 0.00 0.03 -0.02 0.00 0.00 -0.03 0.00 0.87 0.05 1.68 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.02 -0.27 0.00 0.00 -0.26 0.00 0.50 0.02 -0.22 s orbitals: 0.00 0.02 -0.27 0.00 0.00 -0.26 0.00 0.50 0.02 -0.22 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.02 -0.27 0.00 0.00 -0.26 0.00 0.50 0.02 -0.22 s orbitals: 0.00 0.02 -0.27 0.00 0.00 -0.26 0.00 0.50 0.02 -0.22 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.02 2.55 0.23 0.01 0.01 0.62 0.25 0.40 0.08 0.45 s orbitals: 0.01 0.01 0.19 0.00 0.00 0.00 0.03 0.03 0.00 0.00 p orbitals: 0.00 1.08 -0.03 0.01 0.01 0.58 0.13 0.15 0.05 0.35 d orbitals: 0.01 1.46 0.07 0.00 0.00 0.03 0.08 0.22 0.03 0.10 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.02 2.55 0.23 0.01 0.01 0.62 0.25 0.40 0.08 0.45 s orbitals: 0.01 0.01 0.19 0.00 0.00 0.00 0.03 0.03 0.00 0.00 p orbitals: 0.00 1.08 -0.03 0.01 0.01 0.58 0.13 0.15 0.05 0.35 d orbitals: 0.01 1.46 0.07 0.00 0.00 0.03 0.08 0.22 0.03 0.10 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.04 0.73 0.31 0.00 0.00 0.45 0.09 0.15 0.04 0.54 s orbitals: 0.03 0.01 0.23 0.00 0.00 0.01 0.00 0.00 0.00 0.01 p orbitals: 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 d orbitals: 0.01 0.72 0.10 0.00 0.00 0.44 0.09 0.15 0.03 0.51 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.04 0.73 0.31 0.00 0.00 0.45 0.09 0.15 0.04 0.54 s orbitals: 0.03 0.01 0.23 0.00 0.00 0.01 0.00 0.00 0.00 0.01 p orbitals: 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 d orbitals: 0.01 0.72 0.10 0.00 0.00 0.44 0.09 0.15 0.03 0.51 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.05 0.00 0.00 s orbitals: 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.05 0.00 0.00 s orbitals: 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.00 s orbitals: 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.00 s orbitals: 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 s orbitals: 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 s orbitals: 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -------------------------------------------------------------------------------------------- Alpha MO: 231 232 233 234 235 236 237 238 239 240 Energy(eV): 43.10 43.22 43.52 43.53 45.36 46.31 47.81 49.42 49.46 49.89 Symmetry: ag au au ag ag au ag au au ag ============================================================================================ ATOM# 1Cu: 0.01 0.13 -0.12 0.45 0.93 1.19 1.47 1.02 1.83 0.19 s orbitals: 0.00 0.00 -0.04 0.00 -0.08 -0.05 -0.15 0.00 -0.03 -0.02 p orbitals: -0.03 0.05 -0.08 0.00 0.28 0.07 1.31 0.89 0.15 0.08 d orbitals: 0.04 0.08 0.00 0.46 0.74 1.18 0.31 0.14 1.70 0.12 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.01 0.13 -0.12 0.45 0.93 1.19 1.47 1.02 1.83 0.19 s orbitals: 0.00 0.00 -0.04 0.00 -0.08 -0.05 -0.15 0.00 -0.03 -0.02 p orbitals: -0.03 0.05 -0.08 0.00 0.28 0.07 1.31 0.89 0.15 0.08 d orbitals: 0.04 0.08 0.00 0.46 0.74 1.18 0.31 0.14 1.70 0.12 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.16 0.05 1.14 0.47 8.65 6.31 16.88 0.39 12.31 0.81 s orbitals: 0.05 0.00 0.49 0.00 1.21 0.14 -0.12 0.05 1.74 0.31 p orbitals: 0.03 0.02 0.32 0.45 0.26 -0.67 3.40 0.26 8.73 0.40 d orbitals: 0.07 0.02 0.33 0.02 7.18 6.83 13.60 0.08 1.84 0.10 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.16 0.05 1.14 0.47 8.65 6.31 16.88 0.39 12.31 0.81 s orbitals: 0.05 0.00 0.49 0.00 1.21 0.14 -0.12 0.05 1.74 0.31 p orbitals: 0.03 0.02 0.32 0.45 0.26 -0.67 3.40 0.26 8.73 0.40 d orbitals: 0.07 0.02 0.33 0.02 7.18 6.83 13.60 0.08 1.84 0.10 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.30 0.04 0.38 0.11 13.10 7.73 13.73 0.40 15.22 1.17 s orbitals: 0.14 0.02 0.05 0.08 0.26 0.19 5.55 0.10 4.17 0.28 p orbitals: 0.12 0.01 0.23 0.02 2.61 -0.05 7.55 0.24 7.83 0.51 d orbitals: 0.05 0.01 0.10 0.01 10.23 7.60 0.64 0.07 3.23 0.37 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.30 0.04 0.38 0.11 13.10 7.73 13.73 0.40 15.22 1.17 s orbitals: 0.14 0.02 0.05 0.08 0.26 0.19 5.55 0.10 4.17 0.28 p orbitals: 0.12 0.01 0.23 0.02 2.61 -0.05 7.55 0.24 7.83 0.51 d orbitals: 0.05 0.01 0.10 0.01 10.23 7.60 0.64 0.07 3.23 0.37 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.08 0.00 0.13 0.09 5.76 10.89 14.82 0.35 9.64 0.72 s orbitals: -0.01 0.00 0.03 0.05 -1.46 0.76 2.68 0.01 0.74 0.06 p orbitals: 0.09 0.00 0.10 -0.01 0.53 1.07 4.21 0.01 0.27 0.00 d orbitals: 0.01 0.01 0.01 0.04 6.68 9.05 7.92 0.32 8.63 0.66 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.08 0.00 0.13 0.09 5.76 10.89 14.82 0.35 9.64 0.72 s orbitals: -0.01 0.00 0.03 0.05 -1.46 0.76 2.68 0.01 0.74 0.06 p orbitals: 0.09 0.00 0.10 -0.01 0.53 1.07 4.21 0.01 0.27 0.00 d orbitals: 0.01 0.01 0.01 0.04 6.68 9.05 7.92 0.32 8.63 0.66 -------------------------------------------------------------------------------------------- ATOM# 9C : -0.03 0.01 -0.05 -0.06 10.14 14.08 2.01 -0.20 -6.48 -0.46 s orbitals: -0.02 0.00 -0.01 0.02 0.83 1.34 -1.52 -0.08 -2.59 -0.20 p orbitals: -0.02 0.00 -0.04 -0.10 0.51 1.41 -2.88 -0.15 -5.12 -0.31 d orbitals: 0.01 0.01 0.01 0.01 8.80 11.33 6.40 0.03 1.22 0.06 -------------------------------------------------------------------------------------------- ATOM# 10C : -0.03 0.01 -0.05 -0.06 10.14 14.08 2.01 -0.20 -6.48 -0.46 s orbitals: -0.02 0.00 -0.01 0.02 0.83 1.34 -1.52 -0.08 -2.59 -0.20 p orbitals: -0.02 0.00 -0.04 -0.10 0.51 1.41 -2.88 -0.15 -5.12 -0.31 d orbitals: 0.01 0.01 0.01 0.01 8.80 11.33 6.40 0.03 1.22 0.06 -------------------------------------------------------------------------------------------- ATOM# 11C : -0.05 0.01 -0.07 -0.01 7.95 8.53 -1.43 0.39 10.98 1.63 s orbitals: -0.04 0.00 -0.05 -0.01 0.78 0.35 -2.54 -0.01 -0.85 -0.01 p orbitals: -0.02 0.01 -0.05 -0.02 1.20 0.58 -3.54 -0.03 -1.07 0.02 d orbitals: 0.01 0.00 0.03 0.02 5.97 7.60 4.65 0.44 12.90 1.61 -------------------------------------------------------------------------------------------- ATOM# 12C : -0.05 0.01 -0.07 -0.01 7.95 8.53 -1.43 0.39 10.98 1.63 s orbitals: -0.04 0.00 -0.05 -0.01 0.78 0.35 -2.54 -0.01 -0.85 -0.01 p orbitals: -0.02 0.01 -0.05 -0.02 1.20 0.58 -3.54 -0.03 -1.07 0.02 d orbitals: 0.01 0.00 0.03 0.02 5.97 7.60 4.65 0.44 12.90 1.61 -------------------------------------------------------------------------------------------- ATOM# 13H : -0.01 0.00 0.11 0.06 1.08 0.18 0.42 0.02 0.93 0.05 s orbitals: -0.01 0.00 0.11 0.06 1.08 0.18 0.42 0.02 0.93 0.05 -------------------------------------------------------------------------------------------- ATOM# 14H : -0.01 0.00 0.11 0.06 1.08 0.18 0.42 0.02 0.93 0.05 s orbitals: -0.01 0.00 0.11 0.06 1.08 0.18 0.42 0.02 0.93 0.05 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.00 0.06 0.08 0.55 0.18 0.04 0.00 -0.24 -0.03 s orbitals: 0.00 0.00 0.06 0.08 0.55 0.18 0.04 0.00 -0.24 -0.03 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.00 0.06 0.08 0.55 0.18 0.04 0.00 -0.24 -0.03 s orbitals: 0.00 0.00 0.06 0.08 0.55 0.18 0.04 0.00 -0.24 -0.03 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.01 0.00 0.01 0.00 1.67 0.53 0.34 0.04 1.41 0.10 s orbitals: 0.01 0.00 0.01 0.00 1.67 0.53 0.34 0.04 1.41 0.10 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.01 0.00 0.01 0.00 1.67 0.53 0.34 0.04 1.41 0.10 s orbitals: 0.01 0.00 0.01 0.00 1.67 0.53 0.34 0.04 1.41 0.10 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.00 0.00 0.00 -0.15 0.34 -0.08 0.03 0.94 0.13 s orbitals: 0.00 0.00 0.00 0.00 -0.15 0.34 -0.08 0.03 0.94 0.13 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.00 0.00 0.00 -0.15 0.34 -0.08 0.03 0.94 0.13 s orbitals: 0.00 0.00 0.00 0.00 -0.15 0.34 -0.08 0.03 0.94 0.13 -------------------------------------------------------------------------------------------- ATOM# 21S : 6.31 4.89 4.42 4.96 0.16 0.03 1.29 36.26 2.88 33.74 s orbitals: 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.07 p orbitals: 4.41 2.87 2.51 2.86 0.14 0.02 1.25 36.14 2.85 33.58 d orbitals: 1.88 2.04 1.91 2.10 0.04 0.01 0.04 0.04 0.03 0.08 -------------------------------------------------------------------------------------------- ATOM# 22S : 6.31 4.89 4.42 4.96 0.16 0.03 1.29 36.26 2.88 33.74 s orbitals: 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.07 p orbitals: 4.41 2.87 2.51 2.86 0.14 0.02 1.25 36.14 2.85 33.58 d orbitals: 1.88 2.04 1.91 2.10 0.04 0.01 0.04 0.04 0.03 0.08 -------------------------------------------------------------------------------------------- ATOM# 23C : 43.28 44.93 44.01 43.92 0.15 0.02 0.49 10.67 0.56 11.39 s orbitals: 0.02 0.02 0.00 0.00 0.01 0.00 0.00 -0.23 -0.01 -0.18 p orbitals: 0.45 0.49 0.32 0.46 0.00 0.01 -0.01 0.91 0.04 1.22 d orbitals: 42.81 44.42 43.68 43.46 0.14 0.01 0.50 9.98 0.53 10.35 -------------------------------------------------------------------------------------------- ATOM# 24C : 43.28 44.93 44.01 43.92 0.15 0.02 0.49 10.67 0.56 11.39 s orbitals: 0.02 0.02 0.00 0.00 0.01 0.00 0.00 -0.23 -0.01 -0.18 p orbitals: 0.45 0.49 0.32 0.46 0.00 0.01 -0.01 0.91 0.04 1.22 d orbitals: 42.81 44.42 43.68 43.46 0.14 0.01 0.50 9.98 0.53 10.35 -------------------------------------------------------------------------------------------- ATOM# 25H : -0.01 -0.04 0.00 0.00 0.00 0.00 0.02 0.23 0.00 0.26 s orbitals: -0.01 -0.04 0.00 0.00 0.00 0.00 0.02 0.23 0.00 0.26 -------------------------------------------------------------------------------------------- ATOM# 26H : -0.01 -0.04 0.00 0.00 0.00 0.00 0.02 0.23 0.00 0.26 s orbitals: -0.01 -0.04 0.00 0.00 0.00 0.00 0.02 0.23 0.00 0.26 -------------------------------------------------------------------------------------------- ATOM# 27H : -0.03 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.21 0.00 0.14 s orbitals: -0.03 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.21 0.00 0.14 -------------------------------------------------------------------------------------------- ATOM# 28H : -0.03 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.21 0.00 0.14 s orbitals: -0.03 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.21 0.00 0.14 -------------------------------------------------------------------------------------------- ATOM# 29H : -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.19 0.02 0.15 s orbitals: -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.19 0.02 0.15 -------------------------------------------------------------------------------------------- ATOM# 30H : -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.19 0.02 0.15 s orbitals: -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.19 0.02 0.15 -------------------------------------------------------------------------------------------- Alpha MO: 241 242 243 244 245 246 247 248 249 250 Energy(eV): 50.87 50.95 51.17 51.76 51.99 52.72 52.82 53.19 53.79 54.37 Symmetry: ag ag au ag au au ag ag au ag ============================================================================================ ATOM# 1Cu: 0.66 0.06 1.00 0.02 1.04 0.37 -0.32 0.46 1.91 3.74 s orbitals: 0.00 0.00 0.06 0.01 0.31 0.06 0.16 0.07 0.00 0.00 p orbitals: 0.37 -0.07 0.64 0.08 0.21 0.16 -0.53 0.18 1.47 3.51 d orbitals: 0.29 0.13 0.30 -0.07 0.52 0.15 0.05 0.21 0.45 0.23 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.66 0.06 1.00 0.02 1.04 0.37 -0.32 0.46 1.91 3.74 s orbitals: 0.00 0.00 0.06 0.01 0.31 0.06 0.16 0.07 0.00 0.00 p orbitals: 0.37 -0.07 0.64 0.08 0.21 0.16 -0.53 0.18 1.47 3.51 d orbitals: 0.29 0.13 0.30 -0.07 0.52 0.15 0.05 0.21 0.45 0.23 -------------------------------------------------------------------------------------------- ATOM# 3N : 8.37 3.94 4.48 2.41 6.38 7.60 1.64 7.55 7.78 6.79 s orbitals: 1.18 0.62 0.06 1.30 0.77 0.28 0.02 0.97 0.10 0.03 p orbitals: 0.35 1.11 0.30 0.67 1.31 3.40 0.84 1.20 3.64 2.75 d orbitals: 6.84 2.22 4.12 0.44 4.30 3.93 0.79 5.38 4.04 4.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 8.37 3.94 4.48 2.41 6.38 7.60 1.64 7.55 7.78 6.79 s orbitals: 1.18 0.62 0.06 1.30 0.77 0.28 0.02 0.97 0.10 0.03 p orbitals: 0.35 1.11 0.30 0.67 1.31 3.40 0.84 1.20 3.64 2.75 d orbitals: 6.84 2.22 4.12 0.44 4.30 3.93 0.79 5.38 4.04 4.00 -------------------------------------------------------------------------------------------- ATOM# 5N : 3.03 2.58 3.74 10.67 4.99 12.34 4.54 11.85 10.98 9.27 s orbitals: 0.54 0.44 -0.02 0.01 0.14 0.33 0.10 0.29 0.42 0.28 p orbitals: 1.49 0.17 0.47 2.32 0.75 3.06 1.23 2.29 2.10 1.16 d orbitals: 0.99 1.97 3.30 8.34 4.09 8.95 3.21 9.27 8.46 7.83 -------------------------------------------------------------------------------------------- ATOM# 6N : 3.03 2.58 3.74 10.67 4.99 12.34 4.54 11.85 10.98 9.27 s orbitals: 0.54 0.44 -0.02 0.01 0.14 0.33 0.10 0.29 0.42 0.28 p orbitals: 1.49 0.17 0.47 2.32 0.75 3.06 1.23 2.29 2.10 1.16 d orbitals: 0.99 1.97 3.30 8.34 4.09 8.95 3.21 9.27 8.46 7.83 -------------------------------------------------------------------------------------------- ATOM# 7C : 5.06 6.86 6.70 4.39 6.64 8.13 3.54 6.35 6.54 8.24 s orbitals: 0.11 0.01 0.36 0.60 0.23 -0.05 0.06 -0.05 0.34 0.01 p orbitals: 0.46 -0.18 0.49 0.74 0.57 -0.22 0.15 0.09 -0.05 -0.11 d orbitals: 4.50 7.02 5.84 3.04 5.84 8.40 3.32 6.31 6.25 8.34 -------------------------------------------------------------------------------------------- ATOM# 8C : 5.06 6.86 6.70 4.39 6.64 8.13 3.54 6.35 6.54 8.24 s orbitals: 0.11 0.01 0.36 0.60 0.23 -0.05 0.06 -0.05 0.34 0.01 p orbitals: 0.46 -0.18 0.49 0.74 0.57 -0.22 0.15 0.09 -0.05 -0.11 d orbitals: 4.50 7.02 5.84 3.04 5.84 8.40 3.32 6.31 6.25 8.34 -------------------------------------------------------------------------------------------- ATOM# 9C : 5.48 1.78 11.68 8.05 1.66 8.52 3.30 3.00 16.38 12.02 s orbitals: -0.59 0.38 -0.05 0.08 0.46 -0.48 0.07 -0.58 0.09 0.09 p orbitals: -0.17 0.31 0.48 -0.34 0.35 -0.59 -0.09 -0.25 -0.39 0.27 d orbitals: 6.25 1.10 11.26 8.31 0.85 9.59 3.32 3.83 16.67 11.67 -------------------------------------------------------------------------------------------- ATOM# 10C : 5.48 1.78 11.68 8.05 1.66 8.52 3.30 3.00 16.38 12.02 s orbitals: -0.59 0.38 -0.05 0.08 0.46 -0.48 0.07 -0.58 0.09 0.09 p orbitals: -0.17 0.31 0.48 -0.34 0.35 -0.59 -0.09 -0.25 -0.39 0.27 d orbitals: 6.25 1.10 11.26 8.31 0.85 9.59 3.32 3.83 16.67 11.67 -------------------------------------------------------------------------------------------- ATOM# 11C : 18.21 6.77 15.34 10.87 9.83 3.37 2.12 3.00 4.05 4.09 s orbitals: 0.13 -0.03 0.00 0.44 0.00 0.50 -0.04 0.33 0.69 0.53 p orbitals: 0.43 0.47 0.39 0.20 0.13 0.31 -0.03 0.43 0.20 0.42 d orbitals: 17.65 6.32 14.95 10.23 9.70 2.56 2.19 2.24 3.16 3.13 -------------------------------------------------------------------------------------------- ATOM# 12C : 18.21 6.77 15.34 10.87 9.83 3.37 2.12 3.00 4.05 4.09 s orbitals: 0.13 -0.03 0.00 0.44 0.00 0.50 -0.04 0.33 0.69 0.53 p orbitals: 0.43 0.47 0.39 0.20 0.13 0.31 -0.03 0.43 0.20 0.42 d orbitals: 17.65 6.32 14.95 10.23 9.70 2.56 2.19 2.24 3.16 3.13 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.26 0.06 0.08 0.03 0.04 0.56 0.14 0.47 0.38 0.58 s orbitals: 0.26 0.06 0.08 0.03 0.04 0.56 0.14 0.47 0.38 0.58 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.26 0.06 0.08 0.03 0.04 0.56 0.14 0.47 0.38 0.58 s orbitals: 0.26 0.06 0.08 0.03 0.04 0.56 0.14 0.47 0.38 0.58 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.67 -0.03 1.26 0.32 0.08 0.17 0.13 -0.02 0.36 0.34 s orbitals: 0.67 -0.03 1.26 0.32 0.08 0.17 0.13 -0.02 0.36 0.34 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.67 -0.03 1.26 0.32 0.08 0.17 0.13 -0.02 0.36 0.34 s orbitals: 0.67 -0.03 1.26 0.32 0.08 0.17 0.13 -0.02 0.36 0.34 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.41 0.03 0.00 0.14 0.00 2.06 0.71 1.97 0.27 0.41 s orbitals: 0.41 0.03 0.00 0.14 0.00 2.06 0.71 1.97 0.27 0.41 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.41 0.03 0.00 0.14 0.00 2.06 0.71 1.97 0.27 0.41 s orbitals: 0.41 0.03 0.00 0.14 0.00 2.06 0.71 1.97 0.27 0.41 -------------------------------------------------------------------------------------------- ATOM# 19H : 1.72 0.12 0.60 0.01 0.15 0.01 0.02 0.02 -0.01 0.05 s orbitals: 1.72 0.12 0.60 0.01 0.15 0.01 0.02 0.02 -0.01 0.05 -------------------------------------------------------------------------------------------- ATOM# 20H : 1.72 0.12 0.60 0.01 0.15 0.01 0.02 0.02 -0.01 0.05 s orbitals: 1.72 0.12 0.60 0.01 0.15 0.01 0.02 0.02 -0.01 0.05 -------------------------------------------------------------------------------------------- ATOM# 21S : 4.92 24.77 4.65 11.89 17.77 6.29 29.02 12.96 1.24 3.60 s orbitals: 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 p orbitals: 4.88 24.62 4.64 11.85 17.75 6.26 28.91 12.89 1.20 3.60 d orbitals: 0.04 0.14 0.01 0.04 0.02 0.04 0.09 0.07 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 4.92 24.77 4.65 11.89 17.77 6.29 29.02 12.96 1.24 3.60 s orbitals: 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 p orbitals: 4.88 24.62 4.64 11.85 17.75 6.26 28.91 12.89 1.20 3.60 d orbitals: 0.04 0.14 0.01 0.04 0.02 0.04 0.09 0.07 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 1.17 2.97 0.46 1.15 1.38 0.55 4.96 2.27 0.11 0.78 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.08 0.00 0.00 p orbitals: 0.17 0.04 0.00 0.01 -0.02 -0.01 0.08 -0.01 0.00 0.02 d orbitals: 1.00 2.93 0.46 1.13 1.40 0.56 4.62 2.20 0.11 0.76 -------------------------------------------------------------------------------------------- ATOM# 24C : 1.17 2.97 0.46 1.15 1.38 0.55 4.96 2.27 0.11 0.78 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.08 0.00 0.00 p orbitals: 0.17 0.04 0.00 0.01 -0.02 -0.01 0.08 -0.01 0.00 0.02 d orbitals: 1.00 2.93 0.46 1.13 1.40 0.56 4.62 2.20 0.11 0.76 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 0.00 s orbitals: 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 0.00 s orbitals: 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.07 0.01 0.02 0.02 0.00 0.09 0.01 0.00 0.06 s orbitals: 0.00 0.07 0.01 0.02 0.02 0.00 0.09 0.01 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.00 0.07 0.01 0.02 0.02 0.00 0.09 0.01 0.00 0.06 s orbitals: 0.00 0.07 0.01 0.02 0.02 0.00 0.09 0.01 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.03 0.02 0.00 0.04 0.01 0.01 0.05 0.07 0.00 0.03 s orbitals: 0.03 0.02 0.00 0.04 0.01 0.01 0.05 0.07 0.00 0.03 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.03 0.02 0.00 0.04 0.01 0.01 0.05 0.07 0.00 0.03 s orbitals: 0.03 0.02 0.00 0.04 0.01 0.01 0.05 0.07 0.00 0.03 -------------------------------------------------------------------------------------------- Alpha MO: 251 252 253 254 255 256 257 258 259 260 Energy(eV): 54.69 55.02 55.51 56.32 56.36 56.38 57.40 57.41 58.12 58.31 Symmetry: au ag au au au ag au ag au ag ============================================================================================ ATOM# 1Cu: 28.19 42.58 6.48 11.63 0.58 0.21 0.22 0.44 3.11 1.26 s orbitals: 0.00 0.00 0.39 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 p orbitals: 28.02 42.54 0.37 11.27 0.51 0.15 0.21 0.44 3.09 1.25 d orbitals: 0.17 0.04 5.71 0.36 0.07 0.05 0.01 0.00 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 28.19 42.58 6.48 11.63 0.58 0.21 0.22 0.44 3.11 1.26 s orbitals: 0.00 0.00 0.39 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 p orbitals: 28.02 42.54 0.37 11.27 0.51 0.15 0.21 0.44 3.09 1.25 d orbitals: 0.17 0.04 5.71 0.36 0.07 0.05 0.01 0.00 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.41 0.67 15.31 0.47 14.41 14.62 1.82 1.69 1.15 2.41 s orbitals: 0.00 0.00 0.84 0.01 0.00 0.00 0.00 0.00 0.12 0.38 p orbitals: 0.09 0.12 3.77 0.06 0.05 0.01 0.08 0.08 0.31 0.32 d orbitals: 0.31 0.55 10.71 0.39 14.36 14.60 1.73 1.61 0.72 1.70 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.41 0.67 15.31 0.47 14.41 14.62 1.82 1.69 1.15 2.41 s orbitals: 0.00 0.00 0.84 0.01 0.00 0.00 0.00 0.00 0.12 0.38 p orbitals: 0.09 0.12 3.77 0.06 0.05 0.01 0.08 0.08 0.31 0.32 d orbitals: 0.31 0.55 10.71 0.39 14.36 14.60 1.73 1.61 0.72 1.70 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.11 0.57 4.31 0.90 14.54 15.20 6.54 6.73 0.50 -0.28 s orbitals: 0.00 0.01 0.08 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 p orbitals: 0.01 0.03 0.35 0.01 0.01 0.01 0.21 0.21 -0.22 -0.30 d orbitals: 0.10 0.54 3.88 0.87 14.52 15.19 6.33 6.52 0.72 0.04 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.11 0.57 4.31 0.90 14.54 15.20 6.54 6.73 0.50 -0.28 s orbitals: 0.00 0.01 0.08 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 p orbitals: 0.01 0.03 0.35 0.01 0.01 0.01 0.21 0.21 -0.22 -0.30 d orbitals: 0.10 0.54 3.88 0.87 14.52 15.19 6.33 6.52 0.72 0.04 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.08 0.91 4.91 0.60 7.38 7.15 12.62 12.61 8.09 5.99 s orbitals: -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.76 0.57 p orbitals: 0.01 0.09 -0.15 0.01 0.11 0.10 0.07 0.08 0.46 0.21 d orbitals: 0.07 0.83 5.02 0.59 7.27 7.05 12.55 12.53 6.87 5.21 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.08 0.91 4.91 0.60 7.38 7.15 12.62 12.61 8.09 5.99 s orbitals: -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.76 0.57 p orbitals: 0.01 0.09 -0.15 0.01 0.11 0.10 0.07 0.08 0.46 0.21 d orbitals: 0.07 0.83 5.02 0.59 7.27 7.05 12.55 12.53 6.87 5.21 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.25 0.97 1.23 0.89 3.19 3.44 15.28 15.22 17.71 21.31 s orbitals: 0.00 0.01 0.06 0.00 0.00 0.00 0.00 0.00 1.96 2.10 p orbitals: 0.00 0.11 0.23 0.07 0.18 0.19 0.01 0.01 1.13 0.95 d orbitals: 0.26 0.85 0.93 0.82 3.00 3.24 15.27 15.22 14.61 18.26 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.25 0.97 1.23 0.89 3.19 3.44 15.28 15.22 17.71 21.31 s orbitals: 0.00 0.01 0.06 0.00 0.00 0.00 0.00 0.00 1.96 2.10 p orbitals: 0.00 0.11 0.23 0.07 0.18 0.19 0.01 0.01 1.13 0.95 d orbitals: 0.26 0.85 0.93 0.82 3.00 3.24 15.27 15.22 14.61 18.26 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.17 0.55 2.33 0.30 8.68 8.91 13.02 13.07 10.78 13.52 s orbitals: 0.00 0.04 0.05 0.02 0.00 0.00 0.00 0.00 0.74 1.11 p orbitals: 0.00 0.04 0.35 0.03 0.07 0.07 0.06 0.06 0.25 0.41 d orbitals: 0.17 0.48 1.93 0.25 8.61 8.84 12.95 13.00 9.79 12.01 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.17 0.55 2.33 0.30 8.68 8.91 13.02 13.07 10.78 13.52 s orbitals: 0.00 0.04 0.05 0.02 0.00 0.00 0.00 0.00 0.74 1.11 p orbitals: 0.00 0.04 0.35 0.03 0.07 0.07 0.06 0.06 0.25 0.41 d orbitals: 0.17 0.48 1.93 0.25 8.61 8.84 12.95 13.00 9.79 12.01 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.01 0.03 0.28 0.02 0.00 0.00 0.00 0.00 0.06 0.11 s orbitals: 0.01 0.03 0.28 0.02 0.00 0.00 0.00 0.00 0.06 0.11 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.01 0.03 0.28 0.02 0.00 0.00 0.00 0.00 0.06 0.11 s orbitals: 0.01 0.03 0.28 0.02 0.00 0.00 0.00 0.00 0.06 0.11 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.02 0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.19 0.48 s orbitals: 0.02 0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.19 0.48 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.02 0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.19 0.48 s orbitals: 0.02 0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.19 0.48 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.01 0.69 0.01 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.01 0.69 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.00 0.01 0.69 0.01 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.01 0.69 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.01 0.20 0.00 0.00 0.00 0.00 0.00 0.23 0.31 s orbitals: 0.00 0.01 0.20 0.00 0.00 0.00 0.00 0.00 0.23 0.31 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.01 0.20 0.00 0.00 0.00 0.00 0.00 0.23 0.31 s orbitals: 0.00 0.01 0.20 0.00 0.00 0.00 0.00 0.00 0.23 0.31 -------------------------------------------------------------------------------------------- ATOM# 21S : 5.36 1.19 12.59 28.16 0.80 0.16 0.11 0.01 0.62 0.30 s orbitals: 0.13 0.00 0.00 0.11 0.00 0.01 0.00 0.00 0.01 0.00 p orbitals: 4.87 1.17 12.22 27.46 0.78 0.15 0.11 0.01 0.46 0.26 d orbitals: 0.36 0.02 0.36 0.59 0.02 0.00 0.00 0.00 0.16 0.03 -------------------------------------------------------------------------------------------- ATOM# 22S : 5.36 1.19 12.59 28.16 0.80 0.16 0.11 0.01 0.62 0.30 s orbitals: 0.13 0.00 0.00 0.11 0.00 0.01 0.00 0.00 0.01 0.00 p orbitals: 4.87 1.17 12.22 27.46 0.78 0.15 0.11 0.01 0.46 0.26 d orbitals: 0.36 0.02 0.36 0.59 0.02 0.00 0.00 0.00 0.16 0.03 -------------------------------------------------------------------------------------------- ATOM# 23C : 14.22 2.23 1.50 6.90 0.40 0.27 0.36 0.20 6.83 4.09 s orbitals: 0.09 0.00 0.00 0.28 0.01 0.01 0.00 0.00 0.08 0.01 p orbitals: 0.12 0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.08 0.08 d orbitals: 14.01 2.15 1.50 6.68 0.39 0.26 0.36 0.20 6.67 4.00 -------------------------------------------------------------------------------------------- ATOM# 24C : 14.22 2.23 1.50 6.90 0.40 0.27 0.36 0.20 6.83 4.09 s orbitals: 0.09 0.00 0.00 0.28 0.01 0.01 0.00 0.00 0.08 0.01 p orbitals: 0.12 0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.08 0.08 d orbitals: 14.01 2.15 1.50 6.68 0.39 0.26 0.36 0.20 6.67 4.00 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.37 0.00 0.01 0.00 0.00 0.03 0.02 0.01 0.56 0.20 s orbitals: 0.37 0.00 0.01 0.00 0.00 0.03 0.02 0.01 0.56 0.20 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.37 0.00 0.01 0.00 0.00 0.03 0.02 0.01 0.56 0.20 s orbitals: 0.37 0.00 0.01 0.00 0.00 0.03 0.02 0.01 0.56 0.20 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.41 0.12 0.04 0.03 0.02 0.00 0.01 0.02 0.04 0.29 s orbitals: 0.41 0.12 0.04 0.03 0.02 0.00 0.01 0.02 0.04 0.29 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.41 0.12 0.04 0.03 0.02 0.00 0.01 0.02 0.04 0.29 s orbitals: 0.41 0.12 0.04 0.03 0.02 0.00 0.01 0.02 0.04 0.29 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.38 0.13 0.09 0.08 0.01 0.01 0.00 0.01 0.14 0.02 s orbitals: 0.38 0.13 0.09 0.08 0.01 0.01 0.00 0.01 0.14 0.02 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.38 0.13 0.09 0.08 0.01 0.01 0.00 0.01 0.14 0.02 s orbitals: 0.38 0.13 0.09 0.08 0.01 0.01 0.00 0.01 0.14 0.02 -------------------------------------------------------------------------------------------- Alpha MO: 261 262 263 264 265 266 267 268 269 270 Energy(eV): 58.40 58.52 58.57 58.69 58.79 58.88 59.33 59.87 59.88 60.49 Symmetry: au ag ag au ag au ag au ag au ============================================================================================ ATOM# 1Cu: 0.34 4.43 0.58 3.48 0.37 1.58 0.15 0.00 0.01 13.94 s orbitals: 0.00 0.00 0.05 -0.01 0.01 0.01 0.12 0.00 0.00 0.00 p orbitals: 0.13 4.43 0.23 3.44 0.34 1.47 -0.01 0.00 0.01 13.97 d orbitals: 0.21 0.01 0.30 0.05 0.02 0.11 0.04 0.00 0.00 -0.03 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.34 4.43 0.58 3.48 0.37 1.58 0.15 0.00 0.01 13.94 s orbitals: 0.00 0.00 0.05 -0.01 0.01 0.01 0.12 0.00 0.00 0.00 p orbitals: 0.13 4.43 0.23 3.44 0.34 1.47 -0.01 0.00 0.01 13.97 d orbitals: 0.21 0.01 0.30 0.05 0.02 0.11 0.04 0.00 0.00 -0.03 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.15 0.14 0.28 4.10 8.59 5.57 0.14 1.53 1.51 0.57 s orbitals: 0.01 0.02 0.00 0.71 1.95 1.46 0.11 0.00 0.00 0.00 p orbitals: 0.03 0.00 0.07 0.89 1.44 0.50 -0.01 0.00 0.00 0.25 d orbitals: 0.11 0.12 0.21 2.50 5.20 3.61 0.03 1.53 1.50 0.32 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.15 0.14 0.28 4.10 8.59 5.57 0.14 1.53 1.51 0.57 s orbitals: 0.01 0.02 0.00 0.71 1.95 1.46 0.11 0.00 0.00 0.00 p orbitals: 0.03 0.00 0.07 0.89 1.44 0.50 -0.01 0.00 0.00 0.25 d orbitals: 0.11 0.12 0.21 2.50 5.20 3.61 0.03 1.53 1.50 0.32 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.26 0.04 0.32 1.52 9.97 8.17 0.29 13.89 13.90 0.30 s orbitals: 0.02 0.01 0.02 0.43 2.34 2.04 0.05 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.01 0.16 1.59 1.37 0.02 0.37 0.37 0.00 d orbitals: 0.23 0.03 0.29 0.93 6.04 4.76 0.23 13.52 13.52 0.30 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.26 0.04 0.32 1.52 9.97 8.17 0.29 13.89 13.90 0.30 s orbitals: 0.02 0.01 0.02 0.43 2.34 2.04 0.05 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.01 0.16 1.59 1.37 0.02 0.37 0.37 0.00 d orbitals: 0.23 0.03 0.29 0.93 6.04 4.76 0.23 13.52 13.52 0.30 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.29 0.11 1.42 0.65 16.21 15.94 0.49 10.04 9.83 0.13 s orbitals: -0.01 0.00 0.07 0.10 1.84 1.78 0.03 0.00 0.00 -0.05 p orbitals: 0.01 0.02 0.01 -0.12 0.50 0.38 0.00 0.13 0.13 0.07 d orbitals: 0.29 0.09 1.34 0.67 13.87 13.79 0.46 9.91 9.70 0.11 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.29 0.11 1.42 0.65 16.21 15.94 0.49 10.04 9.83 0.13 s orbitals: -0.01 0.00 0.07 0.10 1.84 1.78 0.03 0.00 0.00 -0.05 p orbitals: 0.01 0.02 0.01 -0.12 0.50 0.38 0.00 0.13 0.13 0.07 d orbitals: 0.29 0.09 1.34 0.67 13.87 13.79 0.46 9.91 9.70 0.11 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.21 0.64 1.58 5.55 5.55 4.75 0.30 4.49 4.64 0.32 s orbitals: 0.00 0.04 0.25 0.40 0.03 0.13 0.00 0.00 0.00 -0.02 p orbitals: 0.01 0.04 0.14 0.20 -0.30 -0.29 -0.01 0.02 0.02 0.04 d orbitals: 0.20 0.56 1.20 4.95 5.82 4.92 0.31 4.47 4.62 0.31 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.21 0.64 1.58 5.55 5.55 4.75 0.30 4.49 4.64 0.32 s orbitals: 0.00 0.04 0.25 0.40 0.03 0.13 0.00 0.00 0.00 -0.02 p orbitals: 0.01 0.04 0.14 0.20 -0.30 -0.29 -0.01 0.02 0.02 0.04 d orbitals: 0.20 0.56 1.20 4.95 5.82 4.92 0.31 4.47 4.62 0.31 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.27 0.44 0.67 7.42 7.40 4.70 0.53 19.88 19.65 0.16 s orbitals: 0.03 0.04 0.03 0.69 0.60 0.41 0.05 0.00 0.00 0.01 p orbitals: 0.00 0.02 0.00 0.13 0.02 -0.03 0.01 0.20 0.19 0.01 d orbitals: 0.24 0.38 0.64 6.60 6.78 4.31 0.47 19.68 19.45 0.15 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.27 0.44 0.67 7.42 7.40 4.70 0.53 19.88 19.65 0.16 s orbitals: 0.03 0.04 0.03 0.69 0.60 0.41 0.05 0.00 0.00 0.01 p orbitals: 0.00 0.02 0.00 0.13 0.02 -0.03 0.01 0.20 0.19 0.01 d orbitals: 0.24 0.38 0.64 6.60 6.78 4.31 0.47 19.68 19.45 0.15 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 0.00 0.05 0.00 0.31 0.38 0.00 0.00 0.00 0.02 s orbitals: 0.00 0.00 0.05 0.00 0.31 0.38 0.00 0.00 0.00 0.02 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.00 0.05 0.00 0.31 0.38 0.00 0.00 0.00 0.02 s orbitals: 0.00 0.00 0.05 0.00 0.31 0.38 0.00 0.00 0.00 0.02 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.02 0.02 0.13 0.00 0.02 0.00 0.00 0.00 0.03 s orbitals: 0.00 0.02 0.02 0.13 0.00 0.02 0.00 0.00 0.00 0.03 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.02 0.02 0.13 0.00 0.02 0.00 0.00 0.00 0.03 s orbitals: 0.00 0.02 0.02 0.13 0.00 0.02 0.00 0.00 0.00 0.03 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.02 0.00 0.01 0.00 0.04 0.05 0.01 0.00 0.00 0.00 s orbitals: 0.02 0.00 0.01 0.00 0.04 0.05 0.01 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.02 0.00 0.01 0.00 0.04 0.05 0.01 0.00 0.00 0.00 s orbitals: 0.02 0.00 0.01 0.00 0.04 0.05 0.01 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.01 0.01 0.01 0.12 0.05 0.03 0.01 0.00 0.00 0.00 s orbitals: 0.01 0.01 0.01 0.12 0.05 0.03 0.01 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.01 0.01 0.01 0.12 0.05 0.03 0.01 0.00 0.00 0.00 s orbitals: 0.01 0.01 0.01 0.12 0.05 0.03 0.01 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.86 0.71 1.89 2.19 0.23 0.58 16.78 0.01 0.21 16.84 s orbitals: 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.12 p orbitals: 0.80 0.70 1.82 1.62 0.19 0.44 14.14 0.01 0.19 15.24 d orbitals: 0.06 0.01 0.07 0.55 0.05 0.14 2.65 0.00 0.02 1.72 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.86 0.71 1.89 2.19 0.23 0.58 16.78 0.01 0.21 16.84 s orbitals: 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.12 p orbitals: 0.80 0.70 1.82 1.62 0.19 0.44 14.14 0.01 0.19 15.24 d orbitals: 0.06 0.01 0.07 0.55 0.05 0.14 2.65 0.00 0.02 1.72 -------------------------------------------------------------------------------------------- ATOM# 23C : 41.59 37.94 37.75 22.21 1.16 7.24 31.03 0.13 0.25 17.35 s orbitals: 0.00 0.00 0.04 0.14 0.01 0.02 0.21 0.00 0.00 -0.02 p orbitals: 0.89 0.91 0.77 0.31 0.00 0.15 -0.76 0.00 0.00 -0.41 d orbitals: 40.69 37.02 36.94 21.75 1.15 7.07 31.58 0.13 0.25 17.78 -------------------------------------------------------------------------------------------- ATOM# 24C : 41.59 37.94 37.75 22.21 1.16 7.24 31.03 0.13 0.25 17.35 s orbitals: 0.00 0.00 0.04 0.14 0.01 0.02 0.21 0.00 0.00 -0.02 p orbitals: 0.89 0.91 0.77 0.31 0.00 0.15 -0.76 0.00 0.00 -0.41 d orbitals: 40.69 37.02 36.94 21.75 1.15 7.07 31.58 0.13 0.25 17.78 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.07 0.09 3.87 2.01 0.08 0.77 -0.04 0.00 0.00 0.02 s orbitals: 0.07 0.09 3.87 2.01 0.08 0.77 -0.04 0.00 0.00 0.02 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.07 0.09 3.87 2.01 0.08 0.77 -0.04 0.00 0.00 0.02 s orbitals: 0.07 0.09 3.87 2.01 0.08 0.77 -0.04 0.00 0.00 0.02 -------------------------------------------------------------------------------------------- ATOM# 27H : 3.32 2.30 1.07 0.04 0.02 0.14 0.16 0.01 0.00 0.14 s orbitals: 3.32 2.30 1.07 0.04 0.02 0.14 0.16 0.01 0.00 0.14 -------------------------------------------------------------------------------------------- ATOM# 28H : 3.32 2.30 1.07 0.04 0.02 0.14 0.16 0.01 0.00 0.14 s orbitals: 3.32 2.30 1.07 0.04 0.02 0.14 0.16 0.01 0.00 0.14 -------------------------------------------------------------------------------------------- ATOM# 29H : 2.63 3.15 0.48 0.59 0.03 0.08 0.16 0.01 0.00 0.19 s orbitals: 2.63 3.15 0.48 0.59 0.03 0.08 0.16 0.01 0.00 0.19 -------------------------------------------------------------------------------------------- ATOM# 30H : 2.63 3.15 0.48 0.59 0.03 0.08 0.16 0.01 0.00 0.19 s orbitals: 2.63 3.15 0.48 0.59 0.03 0.08 0.16 0.01 0.00 0.19 -------------------------------------------------------------------------------------------- Alpha MO: 271 272 273 274 275 276 277 278 279 280 Energy(eV): 60.94 61.00 61.91 62.60 63.81 64.23 66.55 66.55 66.62 67.09 Symmetry: au ag ag au au ag au ag ag au ============================================================================================ ATOM# 1Cu: 1.02 4.62 41.62 43.12 31.98 41.77 0.07 0.31 0.72 1.13 s orbitals: 0.00 0.00 0.00 0.90 0.01 0.55 0.02 0.12 0.35 0.67 p orbitals: 0.99 4.44 40.61 42.30 30.11 40.59 0.01 0.15 0.31 0.22 d orbitals: 0.03 0.18 1.02 -0.07 1.86 0.63 0.04 0.04 0.05 0.24 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 1.02 4.62 41.62 43.12 31.98 41.77 0.07 0.31 0.72 1.13 s orbitals: 0.00 0.00 0.00 0.90 0.01 0.55 0.02 0.12 0.35 0.67 p orbitals: 0.99 4.44 40.61 42.30 30.11 40.59 0.01 0.15 0.31 0.22 d orbitals: 0.03 0.18 1.02 -0.07 1.86 0.63 0.04 0.04 0.05 0.24 -------------------------------------------------------------------------------------------- ATOM# 3N : 21.35 20.15 1.94 2.40 0.21 4.27 11.42 11.92 15.18 12.93 s orbitals: 0.00 0.00 0.00 1.03 0.01 0.29 0.04 0.59 3.97 4.05 p orbitals: 0.37 0.32 0.07 1.48 0.05 3.97 0.00 0.01 0.21 0.17 d orbitals: 20.97 19.84 1.87 -0.12 0.15 0.01 11.39 11.32 11.00 8.71 -------------------------------------------------------------------------------------------- ATOM# 4N : 21.35 20.15 1.94 2.40 0.21 4.27 11.42 11.92 15.18 12.93 s orbitals: 0.00 0.00 0.00 1.03 0.01 0.29 0.04 0.59 3.97 4.05 p orbitals: 0.37 0.32 0.07 1.48 0.05 3.97 0.00 0.01 0.21 0.17 d orbitals: 20.97 19.84 1.87 -0.12 0.15 0.01 11.39 11.32 11.00 8.71 -------------------------------------------------------------------------------------------- ATOM# 5N : 3.00 2.66 0.45 0.72 0.87 0.73 8.62 9.70 16.10 20.26 s orbitals: 0.00 0.01 0.03 0.05 0.00 0.24 0.03 0.62 4.05 5.57 p orbitals: 0.07 0.06 0.03 0.05 0.02 0.07 0.00 0.07 0.45 0.65 d orbitals: 2.93 2.59 0.39 0.62 0.86 0.42 8.59 9.01 11.60 14.03 -------------------------------------------------------------------------------------------- ATOM# 6N : 3.00 2.66 0.45 0.72 0.87 0.73 8.62 9.70 16.10 20.26 s orbitals: 0.00 0.01 0.03 0.05 0.00 0.24 0.03 0.62 4.05 5.57 p orbitals: 0.07 0.06 0.03 0.05 0.02 0.07 0.00 0.07 0.45 0.65 d orbitals: 2.93 2.59 0.39 0.62 0.86 0.42 8.59 9.01 11.60 14.03 -------------------------------------------------------------------------------------------- ATOM# 7C : 9.77 9.11 1.95 1.33 1.43 1.45 9.68 8.87 4.57 3.38 s orbitals: 0.00 0.00 0.01 -0.35 0.07 -0.43 0.00 0.00 -0.03 0.07 p orbitals: 0.05 0.06 0.18 0.15 0.11 -0.26 0.00 -0.07 -0.48 -0.26 d orbitals: 9.72 9.05 1.76 1.53 1.26 2.14 9.68 8.95 5.09 3.57 -------------------------------------------------------------------------------------------- ATOM# 8C : 9.77 9.11 1.95 1.33 1.43 1.45 9.68 8.87 4.57 3.38 s orbitals: 0.00 0.00 0.01 -0.35 0.07 -0.43 0.00 0.00 -0.03 0.07 p orbitals: 0.05 0.06 0.18 0.15 0.11 -0.26 0.00 -0.07 -0.48 -0.26 d orbitals: 9.72 9.05 1.76 1.53 1.26 2.14 9.68 8.95 5.09 3.57 -------------------------------------------------------------------------------------------- ATOM# 9C : 14.18 12.93 2.20 1.20 1.83 0.48 11.57 11.12 8.11 6.62 s orbitals: 0.00 0.01 0.09 -0.21 0.13 -0.41 -0.01 -0.16 -1.12 -1.31 p orbitals: 0.12 0.11 0.07 -0.07 0.18 -0.41 -0.01 -0.28 -1.91 -2.18 d orbitals: 14.06 12.81 2.05 1.49 1.51 1.31 11.59 11.55 11.13 10.11 -------------------------------------------------------------------------------------------- ATOM# 10C : 14.18 12.93 2.20 1.20 1.83 0.48 11.57 11.12 8.11 6.62 s orbitals: 0.00 0.01 0.09 -0.21 0.13 -0.41 -0.01 -0.16 -1.12 -1.31 p orbitals: 0.12 0.11 0.07 -0.07 0.18 -0.41 -0.01 -0.28 -1.91 -2.18 d orbitals: 14.06 12.81 2.05 1.49 1.51 1.31 11.59 11.55 11.13 10.11 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.52 0.50 0.16 0.98 0.28 1.05 8.62 7.93 4.31 4.43 s orbitals: 0.00 0.00 0.00 0.04 0.00 0.09 0.00 -0.03 -0.19 -0.27 p orbitals: 0.01 0.01 0.00 0.12 0.00 0.11 0.00 -0.10 -0.68 -1.10 d orbitals: 0.51 0.49 0.16 0.83 0.27 0.85 8.63 8.06 5.18 5.81 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.52 0.50 0.16 0.98 0.28 1.05 8.62 7.93 4.31 4.43 s orbitals: 0.00 0.00 0.00 0.04 0.00 0.09 0.00 -0.03 -0.19 -0.27 p orbitals: 0.01 0.01 0.00 0.12 0.00 0.11 0.00 -0.10 -0.68 -1.10 d orbitals: 0.51 0.49 0.16 0.83 0.27 0.85 8.63 8.06 5.18 5.81 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 0.01 0.03 -0.11 0.09 -0.07 0.00 0.03 0.15 0.14 s orbitals: 0.00 0.01 0.03 -0.11 0.09 -0.07 0.00 0.03 0.15 0.14 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.01 0.03 -0.11 0.09 -0.07 0.00 0.03 0.15 0.14 s orbitals: 0.00 0.01 0.03 -0.11 0.09 -0.07 0.00 0.03 0.15 0.14 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.00 0.04 -0.09 0.08 -0.09 0.00 0.04 0.27 0.29 s orbitals: 0.00 0.00 0.04 -0.09 0.08 -0.09 0.00 0.04 0.27 0.29 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.00 0.04 -0.09 0.08 -0.09 0.00 0.04 0.27 0.29 s orbitals: 0.00 0.00 0.04 -0.09 0.08 -0.09 0.00 0.04 0.27 0.29 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.05 0.30 0.37 s orbitals: 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.05 0.30 0.37 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.05 0.30 0.37 s orbitals: 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.05 0.30 0.37 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.15 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.15 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.15 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.15 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.08 -0.01 0.37 0.21 5.99 -0.18 0.00 0.01 0.08 0.20 s orbitals: 0.00 0.00 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 p orbitals: 0.07 -0.04 -0.09 0.16 5.41 -0.16 0.00 0.01 0.06 0.16 d orbitals: 0.01 0.03 0.46 0.05 0.55 0.03 0.00 0.00 0.01 0.04 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.08 -0.01 0.37 0.21 5.99 -0.18 0.00 0.01 0.08 0.20 s orbitals: 0.00 0.00 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 p orbitals: 0.07 -0.04 -0.09 0.16 5.41 -0.16 0.00 0.01 0.06 0.16 d orbitals: 0.01 0.03 0.46 0.05 0.55 0.03 0.00 0.00 0.01 0.04 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.07 0.03 1.20 0.22 6.54 0.38 0.00 0.01 0.09 0.08 s orbitals: 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.01 0.20 0.03 0.13 0.07 0.00 0.00 0.01 0.02 d orbitals: 0.05 0.02 1.00 0.18 6.41 0.30 0.00 0.01 0.07 0.06 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.07 0.03 1.20 0.22 6.54 0.38 0.00 0.01 0.09 0.08 s orbitals: 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.01 0.20 0.03 0.13 0.07 0.00 0.00 0.01 0.02 d orbitals: 0.05 0.02 1.00 0.18 6.41 0.30 0.00 0.01 0.07 0.06 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.00 0.01 0.46 0.15 0.00 0.00 0.04 0.00 s orbitals: 0.00 0.00 0.00 0.01 0.46 0.15 0.00 0.00 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.00 0.00 0.00 0.01 0.46 0.15 0.00 0.00 0.04 0.00 s orbitals: 0.00 0.00 0.00 0.01 0.46 0.15 0.00 0.00 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.02 0.02 0.11 0.01 0.00 0.00 0.00 0.01 s orbitals: 0.00 0.00 0.02 0.02 0.11 0.01 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.00 0.00 0.02 0.02 0.11 0.01 0.00 0.00 0.00 0.01 s orbitals: 0.00 0.00 0.02 0.02 0.11 0.01 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.00 0.01 0.00 0.12 0.01 0.00 0.00 0.00 0.01 s orbitals: 0.00 0.00 0.01 0.00 0.12 0.01 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.00 0.01 0.00 0.12 0.01 0.00 0.00 0.00 0.01 s orbitals: 0.00 0.00 0.01 0.00 0.12 0.01 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- Alpha MO: 281 282 283 284 285 286 287 288 289 290 Energy(eV): 69.27 69.51 70.12 70.52 71.57 71.74 76.76 76.77 77.68 78.01 Symmetry: ag au ag au ag au ag au ag au ============================================================================================ ATOM# 1Cu: 0.58 1.08 1.86 2.09 0.38 1.20 0.82 1.01 1.57 3.36 s orbitals: 0.17 0.81 0.29 0.06 0.00 0.02 0.01 0.42 0.02 1.94 p orbitals: 0.23 0.14 1.54 1.92 0.39 1.11 0.53 0.28 1.38 1.03 d orbitals: 0.18 0.13 0.03 0.11 -0.01 0.07 0.27 0.31 0.18 0.38 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.58 1.08 1.86 2.09 0.38 1.20 0.82 1.01 1.57 3.36 s orbitals: 0.17 0.81 0.29 0.06 0.00 0.02 0.01 0.42 0.02 1.94 p orbitals: 0.23 0.14 1.54 1.92 0.39 1.11 0.53 0.28 1.38 1.03 d orbitals: 0.18 0.13 0.03 0.11 -0.01 0.07 0.27 0.31 0.18 0.38 -------------------------------------------------------------------------------------------- ATOM# 3N : 21.92 24.64 0.59 0.63 16.41 16.04 14.57 14.97 16.51 16.39 s orbitals: 6.82 8.20 0.36 0.28 0.12 0.14 0.08 0.07 0.02 0.01 p orbitals: 1.21 0.77 0.10 0.20 0.35 0.40 0.48 0.57 0.25 0.14 d orbitals: 13.89 15.67 0.13 0.15 15.93 15.50 14.02 14.33 16.24 16.24 -------------------------------------------------------------------------------------------- ATOM# 4N : 21.92 24.64 0.59 0.63 16.41 16.04 14.57 14.97 16.51 16.39 s orbitals: 6.82 8.20 0.36 0.28 0.12 0.14 0.08 0.07 0.02 0.01 p orbitals: 1.21 0.77 0.10 0.20 0.35 0.40 0.48 0.57 0.25 0.14 d orbitals: 13.89 15.67 0.13 0.15 15.93 15.50 14.02 14.33 16.24 16.24 -------------------------------------------------------------------------------------------- ATOM# 5N : 14.64 11.95 11.53 10.24 12.10 13.23 7.65 8.53 5.10 3.47 s orbitals: 4.56 3.57 0.09 0.36 1.18 1.32 0.00 0.02 0.13 0.07 p orbitals: -0.21 -0.36 0.07 0.10 0.52 0.56 0.66 0.67 0.06 -0.03 d orbitals: 10.30 8.74 11.37 9.79 10.39 11.34 6.99 7.84 4.90 3.43 -------------------------------------------------------------------------------------------- ATOM# 6N : 14.64 11.95 11.53 10.24 12.10 13.23 7.65 8.53 5.10 3.47 s orbitals: 4.56 3.57 0.09 0.36 1.18 1.32 0.00 0.02 0.13 0.07 p orbitals: -0.21 -0.36 0.07 0.10 0.52 0.56 0.66 0.67 0.06 -0.03 d orbitals: 10.30 8.74 11.37 9.79 10.39 11.34 6.99 7.84 4.90 3.43 -------------------------------------------------------------------------------------------- ATOM# 7C : 1.84 2.77 16.73 16.16 6.37 5.78 12.98 11.40 8.66 9.58 s orbitals: -1.43 -1.35 0.23 0.27 1.50 1.37 -0.03 -0.03 0.06 0.07 p orbitals: -1.81 -2.12 0.14 0.29 0.19 0.19 0.23 0.30 0.10 0.09 d orbitals: 5.09 6.25 16.36 15.60 4.68 4.22 12.78 11.14 8.50 9.41 -------------------------------------------------------------------------------------------- ATOM# 8C : 1.84 2.77 16.73 16.16 6.37 5.78 12.98 11.40 8.66 9.58 s orbitals: -1.43 -1.35 0.23 0.27 1.50 1.37 -0.03 -0.03 0.06 0.07 p orbitals: -1.81 -2.12 0.14 0.29 0.19 0.19 0.23 0.30 0.10 0.09 d orbitals: 5.09 6.25 16.36 15.60 4.68 4.22 12.78 11.14 8.50 9.41 -------------------------------------------------------------------------------------------- ATOM# 9C : 4.61 2.57 8.94 10.84 3.02 2.88 4.39 4.38 14.63 14.04 s orbitals: 0.11 0.18 0.18 0.07 0.72 0.68 0.02 0.03 -0.01 0.02 p orbitals: -1.07 -1.06 0.33 0.13 0.16 0.12 0.55 0.64 0.09 0.07 d orbitals: 5.57 3.45 8.43 10.64 2.13 2.08 3.81 3.72 14.55 13.94 -------------------------------------------------------------------------------------------- ATOM# 10C : 4.61 2.57 8.94 10.84 3.02 2.88 4.39 4.38 14.63 14.04 s orbitals: 0.11 0.18 0.18 0.07 0.72 0.68 0.02 0.03 -0.01 0.02 p orbitals: -1.07 -1.06 0.33 0.13 0.16 0.12 0.55 0.64 0.09 0.07 d orbitals: 5.57 3.45 8.43 10.64 2.13 2.08 3.81 3.72 14.55 13.94 -------------------------------------------------------------------------------------------- ATOM# 11C : 5.78 6.02 9.93 9.55 11.29 10.26 9.11 9.29 2.65 2.11 s orbitals: -0.33 0.05 1.44 1.07 -0.35 -0.38 0.00 -0.01 -0.05 -0.03 p orbitals: -1.21 -1.05 0.18 0.22 -0.29 -0.27 0.33 0.31 0.05 0.07 d orbitals: 7.31 7.02 8.31 8.26 11.93 10.90 8.79 8.99 2.65 2.07 -------------------------------------------------------------------------------------------- ATOM# 12C : 5.78 6.02 9.93 9.55 11.29 10.26 9.11 9.29 2.65 2.11 s orbitals: -0.33 0.05 1.44 1.07 -0.35 -0.38 0.00 -0.01 -0.05 -0.03 p orbitals: -1.21 -1.05 0.18 0.22 -0.29 -0.27 0.33 0.31 0.05 0.07 d orbitals: 7.31 7.02 8.31 8.26 11.93 10.90 8.79 8.99 2.65 2.07 -------------------------------------------------------------------------------------------- ATOM# 13H : -0.01 0.06 0.08 0.07 0.15 0.13 0.24 0.14 0.21 0.29 s orbitals: -0.01 0.06 0.08 0.07 0.15 0.13 0.24 0.14 0.21 0.29 -------------------------------------------------------------------------------------------- ATOM# 14H : -0.01 0.06 0.08 0.07 0.15 0.13 0.24 0.14 0.21 0.29 s orbitals: -0.01 0.06 0.08 0.07 0.15 0.13 0.24 0.14 0.21 0.29 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.04 0.08 0.01 0.01 0.06 0.05 0.00 0.00 0.43 0.42 s orbitals: 0.04 0.08 0.01 0.01 0.06 0.05 0.00 0.00 0.43 0.42 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.04 0.08 0.01 0.01 0.06 0.05 0.00 0.00 0.43 0.42 s orbitals: 0.04 0.08 0.01 0.01 0.06 0.05 0.00 0.00 0.43 0.42 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.38 0.29 0.04 0.11 0.02 0.03 0.04 0.08 0.18 0.12 s orbitals: 0.38 0.29 0.04 0.11 0.02 0.03 0.04 0.08 0.18 0.12 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.38 0.29 0.04 0.11 0.02 0.03 0.04 0.08 0.18 0.12 s orbitals: 0.38 0.29 0.04 0.11 0.02 0.03 0.04 0.08 0.18 0.12 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.08 0.10 0.24 0.19 0.02 0.00 0.14 0.10 0.02 0.04 s orbitals: 0.08 0.10 0.24 0.19 0.02 0.00 0.14 0.10 0.02 0.04 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.08 0.10 0.24 0.19 0.02 0.00 0.14 0.10 0.02 0.04 s orbitals: 0.08 0.10 0.24 0.19 0.02 0.00 0.14 0.10 0.02 0.04 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.05 0.37 0.03 0.11 0.16 0.32 0.04 0.10 0.02 0.17 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.03 0.34 0.02 0.09 0.14 0.28 0.03 0.09 0.02 0.15 d orbitals: 0.02 0.03 0.01 0.01 0.03 0.02 0.01 0.01 0.01 0.02 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.05 0.37 0.03 0.11 0.16 0.32 0.04 0.10 0.02 0.17 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.03 0.34 0.02 0.09 0.14 0.28 0.03 0.09 0.02 0.15 d orbitals: 0.02 0.03 0.01 0.01 0.03 0.02 0.01 0.01 0.01 0.02 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.07 0.06 0.02 0.01 0.02 0.07 0.00 0.01 0.00 0.01 s orbitals: 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 d orbitals: 0.05 0.04 0.02 0.01 0.01 0.07 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.07 0.06 0.02 0.01 0.02 0.07 0.00 0.01 0.00 0.01 s orbitals: 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 d orbitals: 0.05 0.04 0.02 0.01 0.01 0.07 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 s orbitals: 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 s orbitals: 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 28H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 29H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 30H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Alpha MO: 291 292 293 294 295 296 297 298 299 300 Energy(eV): 79.81 79.83 84.51 88.15 94.03 94.13 95.29 98.29 98.29 98.36 Symmetry: au ag ag au au au ag au ag ag ============================================================================================ ATOM# 1Cu: 0.06 0.15 48.29 46.60 49.85 49.82 49.79 49.79 49.99 49.72 s orbitals: 0.04 0.03 41.03 25.27 0.00 0.03 0.05 2.86 4.70 0.37 p orbitals: 0.01 -0.01 0.17 1.24 0.01 0.03 0.00 0.46 0.40 0.06 d orbitals: 0.01 0.12 7.09 20.09 49.84 49.76 49.73 46.47 44.90 49.29 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.06 0.15 48.29 46.60 49.85 49.82 49.79 49.79 49.99 49.72 s orbitals: 0.04 0.03 41.03 25.27 0.00 0.03 0.05 2.86 4.70 0.37 p orbitals: 0.01 -0.01 0.17 1.24 0.01 0.03 0.00 0.46 0.40 0.06 d orbitals: 0.01 0.12 7.09 20.09 49.84 49.76 49.73 46.47 44.90 49.29 -------------------------------------------------------------------------------------------- ATOM# 3N : 2.95 3.10 0.83 2.21 0.05 0.04 0.05 0.01 0.10 0.24 s orbitals: 0.01 0.01 0.48 0.42 0.00 0.00 0.01 0.00 0.01 0.00 p orbitals: 0.12 0.15 0.06 0.07 0.00 0.00 0.00 -0.01 0.00 0.02 d orbitals: 2.81 2.94 0.29 1.72 0.04 0.04 0.04 0.02 0.09 0.22 -------------------------------------------------------------------------------------------- ATOM# 4N : 2.95 3.10 0.83 2.21 0.05 0.04 0.05 0.01 0.10 0.24 s orbitals: 0.01 0.01 0.48 0.42 0.00 0.00 0.01 0.00 0.01 0.00 p orbitals: 0.12 0.15 0.06 0.07 0.00 0.00 0.00 -0.01 0.00 0.02 d orbitals: 2.81 2.94 0.29 1.72 0.04 0.04 0.04 0.02 0.09 0.22 -------------------------------------------------------------------------------------------- ATOM# 5N : 15.39 15.29 0.14 0.10 0.01 0.01 0.00 0.01 0.02 0.01 s orbitals: 0.16 0.15 0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 p orbitals: 0.29 0.30 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 d orbitals: 14.95 14.84 0.14 0.09 0.00 0.00 0.00 0.00 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 6N : 15.39 15.29 0.14 0.10 0.01 0.01 0.00 0.01 0.02 0.01 s orbitals: 0.16 0.15 0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 p orbitals: 0.29 0.30 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 d orbitals: 14.95 14.84 0.14 0.09 0.00 0.00 0.00 0.00 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 7C : 7.99 7.98 0.06 0.32 0.02 0.00 0.01 0.02 0.04 0.03 s orbitals: 0.02 0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.04 0.03 -0.05 -0.12 0.00 0.00 0.00 0.01 0.01 0.00 d orbitals: 7.93 7.93 0.17 0.47 0.02 0.00 0.01 0.01 0.03 0.03 -------------------------------------------------------------------------------------------- ATOM# 8C : 7.99 7.98 0.06 0.32 0.02 0.00 0.01 0.02 0.04 0.03 s orbitals: 0.02 0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.04 0.03 -0.05 -0.12 0.00 0.00 0.00 0.01 0.01 0.00 d orbitals: 7.93 7.93 0.17 0.47 0.02 0.00 0.01 0.01 0.03 0.03 -------------------------------------------------------------------------------------------- ATOM# 9C : 8.47 8.57 0.08 0.39 0.00 0.02 0.01 0.02 0.05 0.01 s orbitals: 0.07 0.08 -0.07 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 p orbitals: 0.04 0.04 -0.03 -0.11 0.00 0.00 0.00 0.01 0.01 -0.01 d orbitals: 8.36 8.45 0.19 0.53 0.01 0.01 0.01 0.01 0.04 0.02 -------------------------------------------------------------------------------------------- ATOM# 10C : 8.47 8.57 0.08 0.39 0.00 0.02 0.01 0.02 0.05 0.01 s orbitals: 0.07 0.08 -0.07 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 p orbitals: 0.04 0.04 -0.03 -0.11 0.00 0.00 0.00 0.01 0.01 -0.01 d orbitals: 8.36 8.45 0.19 0.53 0.01 0.01 0.01 0.01 0.04 0.02 -------------------------------------------------------------------------------------------- ATOM# 11C : 13.41 13.24 0.09 0.06 0.00 0.00 0.00 0.01 0.01 0.00 s orbitals: -0.08 -0.08 0.04 0.01 0.00 0.00 0.00 0.01 0.01 0.00 p orbitals: 0.04 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 d orbitals: 13.46 13.28 0.05 0.04 0.00 0.00 0.00 0.00 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 12C : 13.41 13.24 0.09 0.06 0.00 0.00 0.00 0.01 0.01 0.00 s orbitals: -0.08 -0.08 0.04 0.01 0.00 0.00 0.00 0.01 0.01 0.00 p orbitals: 0.04 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 d orbitals: 13.46 13.28 0.05 0.04 0.00 0.00 0.00 0.00 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.20 0.18 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.20 0.18 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.20 0.18 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.20 0.18 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.20 0.19 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.20 0.19 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.20 0.19 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.20 0.19 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.78 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.78 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.78 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.78 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.53 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.53 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.53 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.53 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.02 0.01 0.43 0.21 0.05 0.05 0.06 0.12 -0.24 -0.01 s orbitals: 0.01 0.00 0.05 0.00 0.00 0.00 0.02 0.00 -0.11 -0.01 p orbitals: 0.00 0.01 0.31 0.06 0.02 0.00 -0.03 -0.02 -0.12 -0.01 d orbitals: 0.00 0.00 0.07 0.15 0.03 0.04 0.08 0.13 -0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.02 0.01 0.43 0.21 0.05 0.05 0.06 0.12 -0.24 -0.01 s orbitals: 0.01 0.00 0.05 0.00 0.00 0.00 0.02 0.00 -0.11 -0.01 p orbitals: 0.00 0.01 0.31 0.06 0.02 0.00 -0.03 -0.02 -0.12 -0.01 d orbitals: 0.00 0.00 0.07 0.15 0.03 0.04 0.08 0.13 -0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.00 0.00 0.04 0.01 0.02 0.07 0.06 0.02 0.03 0.01 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 p orbitals: 0.00 0.00 -0.03 0.01 0.00 0.04 0.01 0.00 -0.01 0.00 d orbitals: 0.00 0.00 0.06 0.00 0.02 0.02 0.06 0.02 0.02 0.00 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.00 0.00 0.04 0.01 0.02 0.07 0.06 0.02 0.03 0.01 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 p orbitals: 0.00 0.00 -0.03 0.01 0.00 0.04 0.01 0.00 -0.01 0.00 d orbitals: 0.00 0.00 0.06 0.00 0.02 0.02 0.06 0.02 0.02 0.00 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 26H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- Alpha MO: 301 302 303 304 305 306 Energy(eV): 101.48 103.75 104.33 116.10 498.66 499.94 Symmetry: au ag ag au ag au ============================================================ ATOM# 1Cu: 49.74 49.52 49.99 49.55 -0.06 -0.06 s orbitals: 0.00 0.07 1.25 14.31 -0.05 0.00 p orbitals: 0.66 0.29 -0.08 0.00 -0.01 -0.06 d orbitals: 49.08 49.17 48.82 35.24 0.00 0.00 ------------------------------------------------------------ ATOM# 2Cu: 49.74 49.52 49.99 49.55 -0.06 -0.06 s orbitals: 0.00 0.07 1.25 14.31 -0.05 0.00 p orbitals: 0.66 0.29 -0.08 0.00 -0.01 -0.06 d orbitals: 49.08 49.17 48.82 35.24 0.00 0.00 ------------------------------------------------------------ ATOM# 3N : 0.08 0.22 -0.26 0.18 0.00 0.00 s orbitals: 0.00 -0.01 -0.06 -0.14 0.00 0.00 p orbitals: -0.02 0.18 -0.17 -0.47 0.00 0.00 d orbitals: 0.10 0.05 -0.03 0.78 0.00 0.00 ------------------------------------------------------------ ATOM# 4N : 0.08 0.22 -0.26 0.18 0.00 0.00 s orbitals: 0.00 -0.01 -0.06 -0.14 0.00 0.00 p orbitals: -0.02 0.18 -0.17 -0.47 0.00 0.00 d orbitals: 0.10 0.05 -0.03 0.78 0.00 0.00 ------------------------------------------------------------ ATOM# 5N : 0.08 0.15 0.06 0.06 0.00 0.00 s orbitals: 0.04 0.08 0.03 0.01 0.00 0.00 p orbitals: 0.01 0.03 0.00 -0.01 0.00 0.00 d orbitals: 0.03 0.04 0.03 0.06 0.00 0.00 ------------------------------------------------------------ ATOM# 6N : 0.08 0.15 0.06 0.06 0.00 0.00 s orbitals: 0.04 0.08 0.03 0.01 0.00 0.00 p orbitals: 0.01 0.03 0.00 -0.01 0.00 0.00 d orbitals: 0.03 0.04 0.03 0.06 0.00 0.00 ------------------------------------------------------------ ATOM# 7C : 0.09 0.22 0.01 0.04 0.00 0.00 s orbitals: -0.01 -0.04 -0.01 0.00 0.00 0.00 p orbitals: 0.02 0.03 -0.02 -0.01 0.00 0.00 d orbitals: 0.08 0.23 0.04 0.05 0.00 0.00 ------------------------------------------------------------ ATOM# 8C : 0.09 0.22 0.01 0.04 0.00 0.00 s orbitals: -0.01 -0.04 -0.01 0.00 0.00 0.00 p orbitals: 0.02 0.03 -0.02 -0.01 0.00 0.00 d orbitals: 0.08 0.23 0.04 0.05 0.00 0.00 ------------------------------------------------------------ ATOM# 9C : 0.06 -0.02 0.17 0.08 0.00 0.00 s orbitals: -0.03 -0.09 -0.01 0.01 0.00 0.00 p orbitals: 0.00 -0.03 0.00 0.00 0.00 0.00 d orbitals: 0.09 0.09 0.17 0.07 0.00 0.00 ------------------------------------------------------------ ATOM# 10C : 0.06 -0.02 0.17 0.08 0.00 0.00 s orbitals: -0.03 -0.09 -0.01 0.01 0.00 0.00 p orbitals: 0.00 -0.03 0.00 0.00 0.00 0.00 d orbitals: 0.09 0.09 0.17 0.07 0.00 0.00 ------------------------------------------------------------ ATOM# 11C : 0.00 -0.02 0.00 0.02 0.00 0.00 s orbitals: -0.01 -0.04 -0.01 0.00 0.00 0.00 p orbitals: -0.01 -0.03 0.00 -0.01 0.00 0.00 d orbitals: 0.02 0.05 0.00 0.02 0.00 0.00 ------------------------------------------------------------ ATOM# 12C : 0.00 -0.02 0.00 0.02 0.00 0.00 s orbitals: -0.01 -0.04 -0.01 0.00 0.00 0.00 p orbitals: -0.01 -0.03 0.00 -0.01 0.00 0.00 d orbitals: 0.02 0.05 0.00 0.02 0.00 0.00 ------------------------------------------------------------ ATOM# 13H : 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 14H : 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 15H : 0.00 0.00 0.00 0.01 0.00 0.00 ATOM# 16H : 0.00 0.00 0.00 0.01 0.00 0.00 ATOM# 17H : 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 18H : 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 19H : 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 20H : 0.00 0.00 0.00 0.00 0.00 0.00 ------------------------------------------------------------ ATOM# 21S : -0.09 -0.08 0.02 0.05 50.09 50.10 s orbitals: -0.23 0.00 0.00 0.00 50.08 50.10 p orbitals: -0.06 -0.08 -0.01 0.04 0.00 -0.01 d orbitals: 0.20 0.01 0.02 0.01 0.00 0.00 ------------------------------------------------------------ ATOM# 22S : -0.09 -0.08 0.02 0.05 50.09 50.10 s orbitals: -0.23 0.00 0.00 0.00 50.08 50.10 p orbitals: -0.06 -0.08 -0.01 0.04 0.00 -0.01 d orbitals: 0.20 0.01 0.02 0.01 0.00 0.00 ------------------------------------------------------------ ATOM# 23C : 0.04 0.01 0.01 0.01 -0.03 -0.04 s orbitals: -0.01 0.00 0.00 0.00 -0.01 -0.01 p orbitals: -0.01 0.01 0.00 0.01 -0.03 -0.03 d orbitals: 0.06 0.00 0.01 0.00 0.01 0.01 ------------------------------------------------------------ ATOM# 24C : 0.04 0.01 0.01 0.01 -0.03 -0.04 s orbitals: -0.01 0.00 0.00 0.00 -0.01 -0.01 p orbitals: -0.01 0.01 0.00 0.01 -0.03 -0.03 d orbitals: 0.06 0.00 0.01 0.00 0.01 0.01 ------------------------------------------------------------ ATOM# 25H : 0.01 0.00 0.00 0.00 0.00 0.00 ATOM# 26H : 0.01 0.00 0.00 0.00 0.00 0.00 ATOM# 27H : 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 28H : 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 29H : 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 30H : 0.00 0.00 0.00 0.00 0.00 0.00 --- BETA-SPIN ORBITALS --- Beta MO: 1 2 3 4 5 6 7 8 9 10 Energy(eV): -8793.2 -8793.2 -2421.3 -2421.3 -1059.8 -1059.8 -929.32 -929.32 -929.32 -929.32 Symmetry: au ag au ag au ag ag au au ag ============================================================================================ ATOM# 1Cu: 50.00 50.00 0.00 0.00 50.00 50.01 50.00 50.00 50.00 50.00 s orbitals: 50.00 50.00 0.00 0.00 50.01 50.01 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 50.00 50.00 50.00 50.00 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 50.00 50.00 0.00 0.00 50.00 50.01 50.00 50.00 50.00 50.00 s orbitals: 50.00 50.00 0.00 0.00 50.01 50.01 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 50.00 50.00 50.00 50.00 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 4N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 5N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 6N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 7C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 8C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 9C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 10C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 11C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 12C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 13H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 14H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 15H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 16H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 17H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 18H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 19H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 20H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.00 0.00 50.00 50.00 0.00 -0.01 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 50.00 50.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.00 0.00 50.00 50.00 0.00 -0.01 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 50.00 50.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 24C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 25H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 26H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 27H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 28H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 29H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 30H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Beta MO: 11 12 13 14 15 16 17 18 19 20 HOMO-78 HOMO-77 HOMO-76 HOMO-75 HOMO-74 HOMO-73 HOMO-72 HOMO-71 HOMO-70 HOMO-69 Energy(eV): -929.27 -929.27 -395.17 -395.17 -394.02 -394.02 -282.38 -282.38 -281.32 -281.32 Symmetry: ag au au ag au ag au ag ag au ============================================================================================ ATOM# 1Cu: 50.00 50.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 p orbitals: 50.00 50.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 50.00 50.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 p orbitals: 50.00 50.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.00 0.00 0.00 0.00 49.88 49.88 -0.07 -0.07 0.00 -0.01 s orbitals: 0.00 0.00 0.00 0.00 49.88 49.88 -0.02 -0.02 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.00 0.00 0.00 0.00 49.88 49.88 -0.07 -0.07 0.00 -0.01 s orbitals: 0.00 0.00 0.00 0.00 49.88 49.88 -0.02 -0.02 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.00 0.00 49.87 49.87 0.00 0.00 -0.06 -0.06 -0.04 -0.04 s orbitals: 0.00 0.00 49.87 49.87 0.00 0.00 -0.02 -0.02 -0.01 -0.01 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.02 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.00 0.00 49.87 49.87 0.00 0.00 -0.06 -0.06 -0.04 -0.04 s orbitals: 0.00 0.00 49.87 49.87 0.00 0.00 -0.02 -0.02 -0.01 -0.01 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.02 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.00 0.00 -0.01 -0.01 0.06 0.07 0.00 0.00 0.07 0.07 s orbitals: 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.06 0.06 p orbitals: 0.00 0.00 -0.01 -0.01 0.03 0.03 0.01 0.01 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.00 0.00 -0.01 -0.01 0.06 0.07 0.00 0.00 0.07 0.07 s orbitals: 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.06 0.06 p orbitals: 0.00 0.00 -0.01 -0.01 0.03 0.03 0.01 0.01 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.00 0.00 0.06 0.06 0.06 0.06 50.08 50.09 0.02 0.02 s orbitals: 0.00 0.00 0.03 0.03 0.03 0.03 50.08 50.09 0.00 0.00 p orbitals: 0.00 0.00 0.03 0.03 0.03 0.03 0.00 0.00 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.00 0.00 0.06 0.06 0.06 0.06 50.08 50.09 0.02 0.02 s orbitals: 0.00 0.00 0.03 0.03 0.03 0.03 50.08 50.09 0.00 0.00 p orbitals: 0.00 0.00 0.03 0.03 0.03 0.03 0.00 0.00 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.00 0.00 0.07 0.08 -0.01 -0.01 0.01 0.01 49.94 49.94 s orbitals: 0.00 0.00 0.04 0.04 0.00 0.00 0.00 0.00 49.94 49.94 p orbitals: 0.00 0.00 0.04 0.04 -0.01 -0.01 0.01 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.00 0.00 0.07 0.08 -0.01 -0.01 0.01 0.01 49.94 49.94 s orbitals: 0.00 0.00 0.04 0.04 0.00 0.00 0.00 0.00 49.94 49.94 p orbitals: 0.00 0.00 0.04 0.04 -0.01 -0.01 0.01 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 14H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 18H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 22S : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 23C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 24C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 25H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 26H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 27H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 28H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 29H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 30H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Beta MO: 21 22 23 24 25 26 27 28 29 30 HOMO-68 HOMO-67 HOMO-66 HOMO-65 HOMO-64 HOMO-63 HOMO-62 HOMO-61 HOMO-60 HOMO-59 Energy(eV): -281.02 -281.02 -280.38 -280.38 -218.60 -218.60 -163.21 -163.21 -163.05 -163.05 Symmetry: au ag ag au au ag ag au au ag ============================================================================================ ATOM# 1Cu: 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 3N : -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 4N : -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 6N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 7C : 49.94 49.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 49.94 49.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 8C : 49.94 49.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 49.94 49.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 16H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 17H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 18H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 19H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 20H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.00 0.00 0.03 0.03 49.94 49.95 50.00 50.00 50.00 50.00 s orbitals: 0.00 0.00 0.01 0.01 49.94 49.95 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.02 0.01 0.00 0.00 50.00 50.00 49.99 50.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.00 0.00 0.03 0.03 49.94 49.95 50.00 50.00 50.00 50.00 s orbitals: 0.00 0.00 0.01 0.01 49.94 49.95 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.02 0.01 0.00 0.00 50.00 50.00 49.99 50.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.00 0.00 49.90 49.90 0.03 0.02 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 49.90 49.90 0.01 0.01 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.00 0.00 49.90 49.90 0.03 0.02 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 49.90 49.90 0.01 0.01 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- Beta MO: 31 32 33 34 35 36 37 38 39 40 HOMO-58 HOMO-57 HOMO-56 HOMO-55 HOMO-54 HOMO-53 HOMO-52 HOMO-51 HOMO-50 HOMO-49 Energy(eV): -163.03 -163.03 -120.54 -120.53 -79.58 -79.51 -79.49 -79.48 -79.48 -79.47 Symmetry: au ag ag au ag au au ag au ag ============================================================================================ ATOM# 1Cu: 0.00 0.00 50.05 49.99 49.97 49.99 50.01 50.00 50.00 50.00 s orbitals: 0.00 0.00 50.04 50.02 0.01 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 -0.03 49.95 50.00 50.00 50.00 50.00 50.00 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.00 0.00 50.05 49.99 49.97 49.99 50.01 50.00 50.00 50.00 s orbitals: 0.00 0.00 50.04 50.02 0.01 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 -0.03 49.95 50.00 50.00 50.00 50.00 50.00 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 6N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 7C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 8C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 9C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 10C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 11C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 12C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 13H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 14H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 15H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 16H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 17H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 18H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 19H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 20H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 21S : 50.00 50.00 -0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 s orbitals: 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 50.00 50.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 50.00 50.00 -0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 s orbitals: 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 50.00 50.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 24C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 25H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 26H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 27H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 28H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 29H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 30H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Beta MO: 41 42 43 44 45 46 47 48 49 50 HOMO-48 HOMO-47 HOMO-46 HOMO-45 HOMO-44 HOMO-43 HOMO-42 HOMO-41 HOMO-40 HOMO-39 Energy(eV): -31.41 -31.41 -27.55 -27.55 -23.94 -23.94 -23.45 -23.39 -20.53 -20.52 Symmetry: au ag ag au ag au ag au ag au ============================================================================================ ATOM# 1Cu: 0.02 0.06 0.24 0.19 0.01 0.00 1.16 0.86 0.43 0.32 s orbitals: -0.02 0.01 0.10 0.10 0.01 0.01 0.71 0.00 0.23 0.15 p orbitals: 0.01 0.03 0.07 -0.01 -0.01 -0.02 0.27 0.58 0.03 0.01 d orbitals: 0.03 0.02 0.07 0.11 0.01 0.01 0.18 0.28 0.17 0.16 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.02 0.06 0.24 0.19 0.01 0.00 1.16 0.86 0.43 0.32 s orbitals: -0.02 0.01 0.10 0.10 0.01 0.01 0.71 0.00 0.23 0.15 p orbitals: 0.01 0.03 0.07 -0.01 -0.01 -0.02 0.27 0.58 0.03 0.01 d orbitals: 0.03 0.02 0.07 0.11 0.01 0.01 0.18 0.28 0.17 0.16 -------------------------------------------------------------------------------------------- ATOM# 3N : 12.26 12.29 20.61 20.57 4.37 4.36 0.03 0.00 9.17 9.21 s orbitals: 10.18 10.22 19.87 19.84 0.58 0.58 0.00 0.00 3.80 3.81 p orbitals: 2.04 2.03 0.70 0.71 3.70 3.69 0.03 0.00 5.31 5.34 d orbitals: 0.05 0.05 0.03 0.03 0.10 0.10 0.00 0.00 0.06 0.06 -------------------------------------------------------------------------------------------- ATOM# 4N : 12.26 12.29 20.61 20.57 4.37 4.36 0.03 0.00 9.17 9.21 s orbitals: 10.18 10.22 19.87 19.84 0.58 0.58 0.00 0.00 3.80 3.81 p orbitals: 2.04 2.03 0.70 0.71 3.70 3.69 0.03 0.00 5.31 5.34 d orbitals: 0.05 0.05 0.03 0.03 0.10 0.10 0.00 0.00 0.06 0.06 -------------------------------------------------------------------------------------------- ATOM# 5N : 22.34 22.36 16.66 16.67 6.91 6.92 0.01 0.01 17.52 17.61 s orbitals: 20.72 20.73 16.23 16.24 0.37 0.36 0.00 0.00 2.01 2.02 p orbitals: 1.54 1.55 0.41 0.40 6.45 6.46 0.01 0.01 15.46 15.54 d orbitals: 0.08 0.08 0.02 0.02 0.09 0.09 0.00 0.00 0.06 0.06 -------------------------------------------------------------------------------------------- ATOM# 6N : 22.34 22.36 16.66 16.67 6.91 6.92 0.01 0.01 17.52 17.61 s orbitals: 20.72 20.73 16.23 16.24 0.37 0.36 0.00 0.00 2.01 2.02 p orbitals: 1.54 1.55 0.41 0.40 6.45 6.46 0.01 0.01 15.46 15.54 d orbitals: 0.08 0.08 0.02 0.02 0.09 0.09 0.00 0.00 0.06 0.06 -------------------------------------------------------------------------------------------- ATOM# 7C : 4.44 4.42 3.85 3.89 11.49 11.48 0.01 0.01 5.64 5.76 s orbitals: 3.30 3.28 2.71 2.73 10.31 10.31 0.01 0.01 0.84 0.87 p orbitals: 1.09 1.09 1.02 1.05 1.11 1.10 0.00 0.00 4.72 4.81 d orbitals: 0.05 0.05 0.11 0.11 0.07 0.07 0.00 0.00 0.08 0.08 -------------------------------------------------------------------------------------------- ATOM# 8C : 4.44 4.42 3.85 3.89 11.49 11.48 0.01 0.01 5.64 5.76 s orbitals: 3.30 3.28 2.71 2.73 10.31 10.31 0.01 0.01 0.84 0.87 p orbitals: 1.09 1.09 1.02 1.05 1.11 1.10 0.00 0.00 4.72 4.81 d orbitals: 0.05 0.05 0.11 0.11 0.07 0.07 0.00 0.00 0.08 0.08 -------------------------------------------------------------------------------------------- ATOM# 9C : 6.49 6.43 4.81 4.83 9.49 9.50 0.01 0.00 4.77 4.79 s orbitals: 5.89 5.84 0.50 0.51 9.16 9.17 0.01 0.01 4.54 4.57 p orbitals: 0.51 0.50 4.06 4.07 0.27 0.27 0.00 0.00 0.15 0.14 d orbitals: 0.09 0.09 0.25 0.25 0.06 0.06 0.00 0.00 0.08 0.08 -------------------------------------------------------------------------------------------- ATOM# 10C : 6.49 6.43 4.81 4.83 9.49 9.50 0.01 0.00 4.77 4.79 s orbitals: 5.89 5.84 0.50 0.51 9.16 9.17 0.01 0.01 4.54 4.57 p orbitals: 0.51 0.50 4.06 4.07 0.27 0.27 0.00 0.00 0.15 0.14 d orbitals: 0.09 0.09 0.25 0.25 0.06 0.06 0.00 0.00 0.08 0.08 -------------------------------------------------------------------------------------------- ATOM# 11C : 3.88 3.86 2.00 2.01 14.49 14.49 0.01 0.01 3.62 3.68 s orbitals: 3.20 3.18 0.75 0.74 13.73 13.73 0.01 0.01 2.91 2.98 p orbitals: 0.61 0.61 1.16 1.17 0.69 0.70 0.00 0.00 0.66 0.64 d orbitals: 0.07 0.07 0.09 0.09 0.06 0.06 0.00 0.00 0.05 0.05 -------------------------------------------------------------------------------------------- ATOM# 12C : 3.88 3.86 2.00 2.01 14.49 14.49 0.01 0.01 3.62 3.68 s orbitals: 3.20 3.18 0.75 0.74 13.73 13.73 0.01 0.01 2.91 2.98 p orbitals: 0.61 0.61 1.16 1.17 0.69 0.70 0.00 0.00 0.66 0.64 d orbitals: 0.07 0.07 0.09 0.09 0.06 0.06 0.00 0.00 0.05 0.05 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.03 0.03 0.08 0.08 0.69 0.71 0.01 0.00 0.60 0.61 s orbitals: 0.03 0.03 0.08 0.08 0.69 0.71 0.01 0.00 0.60 0.61 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.03 0.03 0.08 0.08 0.69 0.71 0.01 0.00 0.60 0.61 s orbitals: 0.03 0.03 0.08 0.08 0.69 0.71 0.01 0.00 0.60 0.61 -------------------------------------------------------------------------------------------- ATOM# 15H : -0.13 -0.13 0.01 0.01 1.25 1.25 0.00 0.00 0.73 0.76 s orbitals: -0.13 -0.13 0.01 0.01 1.25 1.25 0.00 0.00 0.73 0.76 -------------------------------------------------------------------------------------------- ATOM# 16H : -0.13 -0.13 0.01 0.01 1.25 1.25 0.00 0.00 0.73 0.76 s orbitals: -0.13 -0.13 0.01 0.01 1.25 1.25 0.00 0.00 0.73 0.76 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.72 0.72 1.73 1.73 0.23 0.22 0.00 0.00 6.94 7.00 s orbitals: 0.72 0.72 1.73 1.73 0.23 0.22 0.00 0.00 6.94 7.00 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.72 0.72 1.73 1.73 0.23 0.22 0.00 0.00 6.94 7.00 s orbitals: 0.72 0.72 1.73 1.73 0.23 0.22 0.00 0.00 6.94 7.00 -------------------------------------------------------------------------------------------- ATOM# 19H : -0.05 -0.05 0.01 0.01 1.03 1.03 0.00 0.00 0.22 0.23 s orbitals: -0.05 -0.05 0.01 0.01 1.03 1.03 0.00 0.00 0.22 0.23 -------------------------------------------------------------------------------------------- ATOM# 20H : -0.05 -0.05 0.01 0.01 1.03 1.03 0.00 0.00 0.22 0.23 s orbitals: -0.05 -0.05 0.01 0.01 1.03 1.03 0.00 0.00 0.22 0.23 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.00 0.00 0.00 0.01 0.03 0.02 21.54 20.77 0.13 0.01 s orbitals: 0.00 0.00 0.00 0.00 0.02 0.02 19.88 19.02 0.10 0.01 p orbitals: 0.00 0.00 0.00 0.01 0.01 0.00 1.49 1.57 0.02 0.00 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.19 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.00 0.00 0.00 0.01 0.03 0.02 21.54 20.77 0.13 0.01 s orbitals: 0.00 0.00 0.00 0.00 0.02 0.02 19.88 19.02 0.10 0.01 p orbitals: 0.00 0.00 0.00 0.01 0.01 0.00 1.49 1.57 0.02 0.00 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.19 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.00 0.00 0.00 0.00 0.01 0.01 21.98 22.87 0.15 0.01 s orbitals: 0.00 0.00 0.00 0.00 0.01 0.01 21.46 22.37 0.14 0.01 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.49 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.00 0.00 0.00 0.00 0.01 0.01 21.98 22.87 0.15 0.01 s orbitals: 0.00 0.00 0.00 0.00 0.01 0.01 21.46 22.37 0.14 0.01 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.49 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.81 0.02 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.81 0.02 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.81 0.02 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.81 0.02 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.82 0.02 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.82 0.02 0.00 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.82 0.02 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.82 0.02 0.00 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.83 0.03 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.83 0.03 0.00 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.83 0.03 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.83 0.03 0.00 -------------------------------------------------------------------------------------------- Beta MO: 51 52 53 54 55 56 57 58 59 60 HOMO-38 HOMO-37 HOMO-36 HOMO-35 HOMO-34 HOMO-33 HOMO-32 HOMO-31 HOMO-30 HOMO-29 Energy(eV): -19.86 -19.80 -19.77 -19.68 -18.92 -18.92 -15.81 -15.80 -15.45 -15.45 Symmetry: ag au ag au au ag ag au ag au ============================================================================================ ATOM# 1Cu: 2.58 0.20 0.83 2.37 0.21 0.17 1.50 1.12 0.14 0.15 s orbitals: 1.77 0.06 0.32 0.00 0.14 0.06 0.59 0.49 0.02 0.00 p orbitals: 0.36 0.05 0.28 1.26 0.02 0.05 0.13 0.12 0.02 0.02 d orbitals: 0.44 0.09 0.24 1.11 0.06 0.05 0.79 0.51 0.11 0.13 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 2.58 0.20 0.83 2.37 0.21 0.17 1.50 1.12 0.14 0.15 s orbitals: 1.77 0.06 0.32 0.00 0.14 0.06 0.59 0.49 0.02 0.00 p orbitals: 0.36 0.05 0.28 1.26 0.02 0.05 0.13 0.12 0.02 0.02 d orbitals: 0.44 0.09 0.24 1.11 0.06 0.05 0.79 0.51 0.11 0.13 -------------------------------------------------------------------------------------------- ATOM# 3N : 2.45 7.00 4.74 0.08 2.71 2.67 9.73 9.51 1.24 1.50 s orbitals: 0.36 2.04 1.69 0.02 0.01 0.01 0.22 0.19 0.43 0.44 p orbitals: 2.09 4.93 3.03 0.06 2.63 2.60 9.47 9.27 0.78 1.04 d orbitals: 0.01 0.03 0.02 0.00 0.06 0.06 0.04 0.04 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 4N : 2.45 7.00 4.74 0.08 2.71 2.67 9.73 9.51 1.24 1.50 s orbitals: 0.36 2.04 1.69 0.02 0.01 0.01 0.22 0.19 0.43 0.44 p orbitals: 2.09 4.93 3.03 0.06 2.63 2.60 9.47 9.27 0.78 1.04 d orbitals: 0.01 0.03 0.02 0.00 0.06 0.06 0.04 0.04 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 5N : 3.36 12.22 9.03 0.13 5.44 5.51 7.74 7.88 7.91 7.90 s orbitals: 0.00 0.01 0.02 0.00 0.18 0.18 0.07 0.07 0.04 0.04 p orbitals: 3.35 12.19 8.99 0.13 5.24 5.31 7.42 7.56 7.78 7.77 d orbitals: 0.01 0.02 0.01 0.00 0.01 0.01 0.25 0.25 0.09 0.09 -------------------------------------------------------------------------------------------- ATOM# 6N : 3.36 12.22 9.03 0.13 5.44 5.51 7.74 7.88 7.91 7.90 s orbitals: 0.00 0.01 0.02 0.00 0.18 0.18 0.07 0.07 0.04 0.04 p orbitals: 3.35 12.19 8.99 0.13 5.24 5.31 7.42 7.56 7.78 7.77 d orbitals: 0.01 0.02 0.01 0.00 0.01 0.01 0.25 0.25 0.09 0.09 -------------------------------------------------------------------------------------------- ATOM# 7C : 2.83 9.31 6.81 0.16 5.75 5.68 8.55 8.73 1.70 1.91 s orbitals: 2.29 7.65 5.55 0.13 1.60 1.59 0.08 0.08 0.91 0.92 p orbitals: 0.54 1.65 1.24 0.03 4.12 4.06 8.46 8.65 0.68 0.88 d orbitals: 0.01 0.02 0.02 0.00 0.03 0.03 0.00 0.00 0.11 0.11 -------------------------------------------------------------------------------------------- ATOM# 8C : 2.83 9.31 6.81 0.16 5.75 5.68 8.55 8.73 1.70 1.91 s orbitals: 2.29 7.65 5.55 0.13 1.60 1.59 0.08 0.08 0.91 0.92 p orbitals: 0.54 1.65 1.24 0.03 4.12 4.06 8.46 8.65 0.68 0.88 d orbitals: 0.01 0.02 0.02 0.00 0.03 0.03 0.00 0.00 0.11 0.11 -------------------------------------------------------------------------------------------- ATOM# 9C : 2.08 8.02 6.09 0.10 13.26 13.19 5.83 5.93 7.69 7.54 s orbitals: 0.02 0.44 0.50 0.00 3.90 3.88 0.52 0.54 0.16 0.14 p orbitals: 2.05 7.49 5.52 0.10 9.33 9.29 5.15 5.21 7.42 7.29 d orbitals: 0.02 0.09 0.07 0.00 0.03 0.03 0.17 0.17 0.12 0.11 -------------------------------------------------------------------------------------------- ATOM# 10C : 2.08 8.02 6.09 0.10 13.26 13.19 5.83 5.93 7.69 7.54 s orbitals: 0.02 0.44 0.50 0.00 3.90 3.88 0.52 0.54 0.16 0.14 p orbitals: 2.05 7.49 5.52 0.10 9.33 9.29 5.15 5.21 7.42 7.29 d orbitals: 0.02 0.09 0.07 0.00 0.03 0.03 0.17 0.17 0.12 0.11 -------------------------------------------------------------------------------------------- ATOM# 11C : 2.74 8.37 5.82 0.11 9.96 9.95 8.00 8.20 15.37 15.37 s orbitals: 0.91 1.70 0.92 0.02 3.55 3.53 -0.01 -0.01 1.18 1.17 p orbitals: 1.82 6.63 4.87 0.09 6.34 6.35 7.87 8.08 13.95 13.96 d orbitals: 0.01 0.05 0.03 0.00 0.07 0.07 0.14 0.14 0.24 0.24 -------------------------------------------------------------------------------------------- ATOM# 12C : 2.74 8.37 5.82 0.11 9.96 9.95 8.00 8.20 15.37 15.37 s orbitals: 0.91 1.70 0.92 0.02 3.55 3.53 -0.01 -0.01 1.18 1.17 p orbitals: 1.82 6.63 4.87 0.09 6.34 6.35 7.87 8.08 13.95 13.96 d orbitals: 0.01 0.05 0.03 0.00 0.07 0.07 0.14 0.14 0.24 0.24 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.68 2.62 2.00 0.04 1.44 1.43 0.94 0.98 0.31 0.30 s orbitals: 0.68 2.62 2.00 0.04 1.44 1.43 0.94 0.98 0.31 0.30 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.68 2.62 2.00 0.04 1.44 1.43 0.94 0.98 0.31 0.30 s orbitals: 0.68 2.62 2.00 0.04 1.44 1.43 0.94 0.98 0.31 0.30 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.25 0.33 0.01 6.12 6.08 3.08 3.28 3.71 3.42 s orbitals: 0.00 0.25 0.33 0.01 6.12 6.08 3.08 3.28 3.71 3.42 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.25 0.33 0.01 6.12 6.08 3.08 3.28 3.71 3.42 s orbitals: 0.00 0.25 0.33 0.01 6.12 6.08 3.08 3.28 3.71 3.42 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.07 0.10 0.00 1.33 1.36 3.99 3.96 0.13 0.16 s orbitals: 0.00 0.07 0.10 0.00 1.33 1.36 3.99 3.96 0.13 0.16 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.00 0.07 0.10 0.00 1.33 1.36 3.99 3.96 0.13 0.16 s orbitals: 0.00 0.07 0.10 0.00 1.33 1.36 3.99 3.96 0.13 0.16 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.55 1.33 0.81 0.01 3.75 3.75 0.31 0.26 11.74 11.71 s orbitals: 0.55 1.33 0.81 0.01 3.75 3.75 0.31 0.26 11.74 11.71 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.55 1.33 0.81 0.01 3.75 3.75 0.31 0.26 11.74 11.71 s orbitals: 0.55 1.33 0.81 0.01 3.75 3.75 0.31 0.26 11.74 11.71 -------------------------------------------------------------------------------------------- ATOM# 21S : 15.91 0.29 6.69 23.92 0.02 0.13 0.16 0.10 0.03 0.02 s orbitals: 15.11 0.28 6.41 23.15 0.01 0.12 0.06 0.00 0.00 0.00 p orbitals: 0.77 0.01 0.27 0.75 0.01 0.01 0.10 0.10 0.03 0.02 d orbitals: 0.03 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 15.91 0.29 6.69 23.92 0.02 0.13 0.16 0.10 0.03 0.02 s orbitals: 15.11 0.28 6.41 23.15 0.01 0.12 0.06 0.00 0.00 0.00 p orbitals: 0.77 0.01 0.27 0.75 0.01 0.01 0.10 0.10 0.03 0.02 d orbitals: 0.03 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 11.14 0.20 4.45 14.99 0.00 0.05 0.11 0.03 0.01 0.01 s orbitals: 8.94 0.16 3.50 11.49 0.00 0.03 0.00 0.00 0.00 0.00 p orbitals: 2.15 0.04 0.93 3.42 0.00 0.03 0.11 0.03 0.01 0.01 d orbitals: 0.05 0.00 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 24C : 11.14 0.20 4.45 14.99 0.00 0.05 0.11 0.03 0.01 0.01 s orbitals: 8.94 0.16 3.50 11.49 0.00 0.03 0.00 0.00 0.00 0.00 p orbitals: 2.15 0.04 0.93 3.42 0.00 0.03 0.11 0.03 0.01 0.01 d orbitals: 0.05 0.00 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 25H : 1.86 0.04 0.77 2.76 0.00 0.01 0.04 0.00 0.00 0.00 s orbitals: 1.86 0.04 0.77 2.76 0.00 0.01 0.04 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 1.86 0.04 0.77 2.76 0.00 0.01 0.04 0.00 0.00 0.00 s orbitals: 1.86 0.04 0.77 2.76 0.00 0.01 0.04 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 1.90 0.03 0.74 2.64 0.00 0.01 0.01 0.01 0.00 0.00 s orbitals: 1.90 0.03 0.74 2.64 0.00 0.01 0.01 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 28H : 1.90 0.03 0.74 2.64 0.00 0.01 0.01 0.01 0.00 0.00 s orbitals: 1.90 0.03 0.74 2.64 0.00 0.01 0.01 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 29H : 1.90 0.03 0.77 2.68 0.00 0.01 0.00 0.01 0.01 0.00 s orbitals: 1.90 0.03 0.77 2.68 0.00 0.01 0.00 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 30H : 1.90 0.03 0.77 2.68 0.00 0.01 0.00 0.01 0.01 0.00 s orbitals: 1.90 0.03 0.77 2.68 0.00 0.01 0.00 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- Beta MO: 61 62 63 64 65 66 67 68 69 70 HOMO-28 HOMO-27 HOMO-26 HOMO-25 HOMO-24 HOMO-23 HOMO-22 HOMO-21 HOMO-20 HOMO-19 Energy(eV): -15.44 -15.44 -14.95 -14.95 -14.54 -14.42 -14.29 -14.25 -13.72 -13.36 Symmetry: au ag ag au ag au au ag ag au ============================================================================================ ATOM# 1Cu: 0.33 0.30 0.36 0.28 3.69 2.10 1.09 0.27 12.46 10.03 s orbitals: 0.00 0.00 0.12 0.06 2.49 0.00 0.58 0.00 3.78 2.57 p orbitals: 0.04 0.06 0.00 -0.01 0.38 0.40 -0.02 0.22 0.02 1.06 d orbitals: 0.29 0.23 0.25 0.22 0.82 1.69 0.52 0.05 8.66 6.40 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.33 0.30 0.36 0.28 3.69 2.10 1.09 0.27 12.46 10.03 s orbitals: 0.00 0.00 0.12 0.06 2.49 0.00 0.58 0.00 3.78 2.57 p orbitals: 0.04 0.06 0.00 -0.01 0.38 0.40 -0.02 0.22 0.02 1.06 d orbitals: 0.29 0.23 0.25 0.22 0.82 1.69 0.52 0.05 8.66 6.40 -------------------------------------------------------------------------------------------- ATOM# 3N : 9.75 9.87 7.95 7.69 0.64 0.02 0.06 0.02 12.67 23.84 s orbitals: 0.02 0.01 -0.03 -0.03 0.06 0.00 0.00 0.00 1.37 2.93 p orbitals: 9.64 9.77 7.85 7.59 0.57 0.02 0.05 0.02 11.27 20.89 d orbitals: 0.09 0.09 0.13 0.13 0.01 0.00 0.00 0.00 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 4N : 9.75 9.87 7.95 7.69 0.64 0.02 0.06 0.02 12.67 23.84 s orbitals: 0.02 0.01 -0.03 -0.03 0.06 0.00 0.00 0.00 1.37 2.93 p orbitals: 9.64 9.77 7.85 7.59 0.57 0.02 0.05 0.02 11.27 20.89 d orbitals: 0.09 0.09 0.13 0.13 0.01 0.00 0.00 0.00 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 5N : 17.11 17.29 1.19 1.22 0.12 0.00 0.05 0.03 0.96 1.60 s orbitals: 0.00 0.00 0.24 0.24 0.00 0.00 0.00 0.00 0.04 0.10 p orbitals: 17.04 17.23 0.92 0.96 0.12 0.00 0.05 0.03 0.91 1.49 d orbitals: 0.06 0.06 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.02 -------------------------------------------------------------------------------------------- ATOM# 6N : 17.11 17.29 1.19 1.22 0.12 0.00 0.05 0.03 0.96 1.60 s orbitals: 0.00 0.00 0.24 0.24 0.00 0.00 0.00 0.00 0.04 0.10 p orbitals: 17.04 17.23 0.92 0.96 0.12 0.00 0.05 0.03 0.91 1.49 d orbitals: 0.06 0.06 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.02 -------------------------------------------------------------------------------------------- ATOM# 7C : 4.91 4.97 16.76 16.89 0.72 0.01 0.17 0.03 3.44 4.60 s orbitals: 0.04 0.02 0.57 0.57 0.01 0.00 0.01 0.00 0.10 0.17 p orbitals: 4.80 4.87 15.98 16.11 0.70 0.00 0.16 0.03 3.21 4.21 d orbitals: 0.08 0.07 0.21 0.21 0.01 0.00 0.00 0.00 0.14 0.22 -------------------------------------------------------------------------------------------- ATOM# 8C : 4.91 4.97 16.76 16.89 0.72 0.01 0.17 0.03 3.44 4.60 s orbitals: 0.04 0.02 0.57 0.57 0.01 0.00 0.01 0.00 0.10 0.17 p orbitals: 4.80 4.87 15.98 16.11 0.70 0.00 0.16 0.03 3.21 4.21 d orbitals: 0.08 0.07 0.21 0.21 0.01 0.00 0.00 0.00 0.14 0.22 -------------------------------------------------------------------------------------------- ATOM# 9C : 10.72 10.79 6.27 6.31 0.08 0.01 0.03 0.03 1.04 1.87 s orbitals: 0.01 0.00 -0.06 -0.06 0.04 0.00 0.01 0.00 0.40 0.66 p orbitals: 10.59 10.66 6.18 6.22 0.04 0.01 0.02 0.03 0.51 0.96 d orbitals: 0.12 0.12 0.15 0.15 0.01 0.00 0.00 0.00 0.13 0.24 -------------------------------------------------------------------------------------------- ATOM# 10C : 10.72 10.79 6.27 6.31 0.08 0.01 0.03 0.03 1.04 1.87 s orbitals: 0.01 0.00 -0.06 -0.06 0.04 0.00 0.01 0.00 0.40 0.66 p orbitals: 10.59 10.66 6.18 6.22 0.04 0.01 0.02 0.03 0.51 0.96 d orbitals: 0.12 0.12 0.15 0.15 0.01 0.00 0.00 0.00 0.13 0.24 -------------------------------------------------------------------------------------------- ATOM# 11C : 6.55 6.39 1.07 1.18 0.64 0.00 0.10 0.01 3.44 4.62 s orbitals: 0.05 0.03 0.54 0.54 0.02 0.00 0.01 0.00 0.17 0.28 p orbitals: 6.39 6.26 0.42 0.53 0.61 0.00 0.09 0.01 3.27 4.33 d orbitals: 0.10 0.10 0.11 0.11 0.00 0.00 0.00 0.00 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 12C : 6.55 6.39 1.07 1.18 0.64 0.00 0.10 0.01 3.44 4.62 s orbitals: 0.05 0.03 0.54 0.54 0.02 0.00 0.01 0.00 0.17 0.28 p orbitals: 6.39 6.26 0.42 0.53 0.61 0.00 0.09 0.01 3.27 4.33 d orbitals: 0.10 0.10 0.11 0.11 0.00 0.00 0.00 0.00 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.02 0.01 11.83 12.04 0.31 0.01 0.08 0.01 0.83 1.10 s orbitals: 0.02 0.01 11.83 12.04 0.31 0.01 0.08 0.01 0.83 1.10 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.02 0.01 11.83 12.04 0.31 0.01 0.08 0.01 0.83 1.10 s orbitals: 0.02 0.01 11.83 12.04 0.31 0.01 0.08 0.01 0.83 1.10 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.13 0.08 3.87 3.88 0.01 0.00 0.01 0.01 0.25 0.41 s orbitals: 0.13 0.08 3.87 3.88 0.01 0.00 0.01 0.01 0.25 0.41 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.13 0.08 3.87 3.88 0.01 0.00 0.01 0.01 0.25 0.41 s orbitals: 0.13 0.08 3.87 3.88 0.01 0.00 0.01 0.01 0.25 0.41 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.01 0.00 0.24 0.26 0.01 0.00 0.00 0.00 0.02 0.08 s orbitals: 0.01 0.00 0.24 0.26 0.01 0.00 0.00 0.00 0.02 0.08 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.01 0.00 0.24 0.26 0.01 0.00 0.00 0.00 0.02 0.08 s orbitals: 0.01 0.00 0.24 0.26 0.01 0.00 0.00 0.00 0.02 0.08 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.47 0.27 0.15 0.10 0.10 0.00 0.00 0.00 0.61 0.82 s orbitals: 0.47 0.27 0.15 0.10 0.10 0.00 0.00 0.00 0.61 0.82 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.47 0.27 0.15 0.10 0.10 0.00 0.00 0.00 0.61 0.82 s orbitals: 0.47 0.27 0.15 0.10 0.10 0.00 0.00 0.00 0.61 0.82 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.01 0.01 0.11 0.06 7.01 4.84 4.01 3.38 2.91 0.32 s orbitals: 0.00 0.00 0.01 0.00 0.16 0.04 0.00 0.00 -0.01 0.00 p orbitals: 0.00 0.01 0.10 0.05 6.71 4.65 3.87 3.23 2.77 0.31 d orbitals: 0.00 0.00 0.00 0.00 0.13 0.15 0.14 0.15 0.15 0.01 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.01 0.01 0.11 0.06 7.01 4.84 4.01 3.38 2.91 0.32 s orbitals: 0.00 0.00 0.01 0.00 0.16 0.04 0.00 0.00 -0.01 0.00 p orbitals: 0.00 0.01 0.10 0.05 6.71 4.65 3.87 3.23 2.77 0.31 d orbitals: 0.00 0.00 0.00 0.00 0.13 0.15 0.14 0.15 0.15 0.01 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.00 0.02 0.13 0.05 21.96 25.30 26.41 27.32 7.17 0.47 p orbitals: 0.00 0.02 0.13 0.05 21.83 25.15 26.24 27.14 7.10 0.47 d orbitals: 0.00 0.00 0.00 0.00 0.13 0.16 0.17 0.18 0.06 0.00 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.00 0.02 0.13 0.05 21.96 25.30 26.41 27.32 7.17 0.47 p orbitals: 0.00 0.02 0.13 0.05 21.83 25.15 26.24 27.14 7.10 0.47 d orbitals: 0.00 0.00 0.00 0.00 0.13 0.16 0.17 0.18 0.06 0.00 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.05 0.00 11.60 12.82 0.03 0.00 1.26 0.00 s orbitals: 0.00 0.00 0.05 0.00 11.60 12.82 0.03 0.00 1.26 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.00 0.00 0.05 0.00 11.60 12.82 0.03 0.00 1.26 0.00 s orbitals: 0.00 0.00 0.05 0.00 11.60 12.82 0.03 0.00 1.26 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.01 0.02 1.55 2.00 9.39 9.30 1.62 0.01 s orbitals: 0.00 0.00 0.01 0.02 1.55 2.00 9.39 9.30 1.62 0.01 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.00 0.00 0.01 0.02 1.55 2.00 9.39 9.30 1.62 0.01 s orbitals: 0.00 0.00 0.01 0.02 1.55 2.00 9.39 9.30 1.62 0.01 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.00 0.02 0.01 1.56 2.88 8.56 9.57 1.33 0.24 s orbitals: 0.00 0.00 0.02 0.01 1.56 2.88 8.56 9.57 1.33 0.24 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.00 0.02 0.01 1.56 2.88 8.56 9.57 1.33 0.24 s orbitals: 0.00 0.00 0.02 0.01 1.56 2.88 8.56 9.57 1.33 0.24 -------------------------------------------------------------------------------------------- Beta MO: 71 72 73 74 75 76 77 78 79 80 HOMO-18 HOMO-17 HOMO-16 HOMO-15 HOMO-14 HOMO-13 HOMO-12 HOMO-11 HOMO-10 HOMO-9 Energy(eV): -13.17 -12.97 -12.21 -11.94 -11.67 -11.54 -11.53 -11.39 -11.21 -11.08 Symmetry: au ag au ag au ag au ag au au ============================================================================================ ATOM# 1Cu: 16.05 9.11 28.30 12.93 15.72 36.01 33.47 46.78 49.61 27.16 s orbitals: 0.06 0.30 0.00 0.00 0.01 0.51 1.70 0.00 0.00 0.00 p orbitals: 1.32 1.50 0.03 0.35 0.66 1.22 0.01 0.09 0.00 0.41 d orbitals: 14.67 7.31 28.26 12.58 15.05 34.28 31.76 46.69 49.61 26.75 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 16.05 9.11 28.30 12.93 15.72 36.01 33.47 46.78 49.61 27.16 s orbitals: 0.06 0.30 0.00 0.00 0.01 0.51 1.70 0.00 0.00 0.00 p orbitals: 1.32 1.50 0.03 0.35 0.66 1.22 0.01 0.09 0.00 0.41 d orbitals: 14.67 7.31 28.26 12.58 15.05 34.28 31.76 46.69 49.61 26.75 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.67 6.63 7.67 16.82 6.99 1.97 0.24 0.40 0.01 7.19 s orbitals: 0.06 0.91 0.00 0.00 0.00 0.36 0.04 0.00 0.00 0.00 p orbitals: 0.60 5.71 7.67 16.82 6.96 1.61 0.20 0.36 0.00 7.13 d orbitals: 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.67 6.63 7.67 16.82 6.99 1.97 0.24 0.40 0.01 7.19 s orbitals: 0.06 0.91 0.00 0.00 0.00 0.36 0.04 0.00 0.00 0.00 p orbitals: 0.60 5.71 7.67 16.82 6.96 1.61 0.20 0.36 0.00 7.13 d orbitals: 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.02 0.34 7.33 15.05 6.03 0.10 0.04 0.27 0.00 6.42 s orbitals: 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 p orbitals: 0.01 0.30 7.32 15.04 6.03 0.08 0.04 0.27 0.00 6.41 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.02 0.34 7.33 15.05 6.03 0.10 0.04 0.27 0.00 6.42 s orbitals: 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 p orbitals: 0.01 0.30 7.32 15.04 6.03 0.08 0.04 0.27 0.00 6.41 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.26 0.95 0.87 2.60 1.57 0.18 0.04 0.26 0.05 3.13 s orbitals: 0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 p orbitals: 0.25 0.86 0.82 2.49 1.52 0.15 0.04 0.25 0.05 3.09 d orbitals: 0.01 0.05 0.05 0.10 0.04 0.01 0.00 0.00 0.00 0.04 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.26 0.95 0.87 2.60 1.57 0.18 0.04 0.26 0.05 3.13 s orbitals: 0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 p orbitals: 0.25 0.86 0.82 2.49 1.52 0.15 0.04 0.25 0.05 3.09 d orbitals: 0.01 0.05 0.05 0.10 0.04 0.01 0.00 0.00 0.00 0.04 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.02 0.42 0.16 0.47 0.31 0.15 0.05 0.14 0.03 0.38 s orbitals: 0.01 0.13 0.00 0.00 0.01 0.05 0.00 0.02 0.00 0.00 p orbitals: 0.00 0.22 0.04 0.19 0.18 0.08 0.04 0.11 0.03 0.25 d orbitals: 0.01 0.06 0.12 0.27 0.11 0.02 0.00 0.01 0.00 0.13 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.02 0.42 0.16 0.47 0.31 0.15 0.05 0.14 0.03 0.38 s orbitals: 0.01 0.13 0.00 0.00 0.01 0.05 0.00 0.02 0.00 0.00 p orbitals: 0.00 0.22 0.04 0.19 0.18 0.08 0.04 0.11 0.03 0.25 d orbitals: 0.01 0.06 0.12 0.27 0.11 0.02 0.00 0.01 0.00 0.13 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.19 0.91 1.22 2.12 0.71 0.15 0.01 0.06 0.01 0.28 s orbitals: 0.00 0.06 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.19 0.85 1.18 2.01 0.66 0.13 0.01 0.06 0.01 0.22 d orbitals: 0.00 0.00 0.05 0.10 0.05 0.00 0.00 0.00 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.19 0.91 1.22 2.12 0.71 0.15 0.01 0.06 0.01 0.28 s orbitals: 0.00 0.06 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.19 0.85 1.18 2.01 0.66 0.13 0.01 0.06 0.01 0.22 d orbitals: 0.00 0.00 0.05 0.10 0.05 0.00 0.00 0.00 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 0.18 0.00 0.00 0.01 0.04 0.02 0.01 0.00 0.00 s orbitals: 0.00 0.18 0.00 0.00 0.01 0.04 0.02 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.18 0.00 0.00 0.01 0.04 0.02 0.01 0.00 0.00 s orbitals: 0.00 0.18 0.00 0.00 0.01 0.04 0.02 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.03 0.09 0.00 0.00 0.01 0.02 0.02 0.01 0.00 0.00 s orbitals: 0.03 0.09 0.00 0.00 0.01 0.02 0.02 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.03 0.09 0.00 0.00 0.01 0.02 0.02 0.01 0.00 0.00 s orbitals: 0.03 0.09 0.00 0.00 0.01 0.02 0.02 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.04 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 s orbitals: 0.00 0.04 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.00 0.04 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 s orbitals: 0.00 0.04 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.05 0.20 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 s orbitals: 0.05 0.20 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.05 0.20 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 s orbitals: 0.05 0.20 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 21S : 16.29 16.67 3.05 0.02 13.22 8.86 13.09 1.72 0.09 2.71 s orbitals: 0.20 0.65 0.48 0.00 2.15 0.55 0.02 0.00 0.00 0.55 p orbitals: 15.73 15.75 2.54 0.01 10.98 8.20 12.82 1.62 0.05 2.03 d orbitals: 0.35 0.27 0.03 0.00 0.08 0.11 0.25 0.09 0.05 0.13 -------------------------------------------------------------------------------------------- ATOM# 22S : 16.29 16.67 3.05 0.02 13.22 8.86 13.09 1.72 0.09 2.71 s orbitals: 0.20 0.65 0.48 0.00 2.15 0.55 0.02 0.00 0.00 0.55 p orbitals: 15.73 15.75 2.54 0.01 10.98 8.20 12.82 1.62 0.05 2.03 d orbitals: 0.35 0.27 0.03 0.00 0.08 0.11 0.25 0.09 0.05 0.13 -------------------------------------------------------------------------------------------- ATOM# 23C : 12.98 11.92 0.82 0.00 4.24 1.02 1.33 0.14 0.06 2.32 s orbitals: 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.08 p orbitals: 12.88 11.82 0.80 0.00 4.13 0.98 1.28 0.13 0.05 2.23 d orbitals: 0.10 0.08 0.02 0.00 0.04 0.05 0.06 0.01 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 24C : 12.98 11.92 0.82 0.00 4.24 1.02 1.33 0.14 0.06 2.32 s orbitals: 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.08 p orbitals: 12.88 11.82 0.80 0.00 4.13 0.98 1.28 0.13 0.05 2.23 d orbitals: 0.10 0.08 0.02 0.00 0.04 0.05 0.06 0.01 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.10 0.51 0.00 1.14 0.88 0.01 0.00 0.00 0.07 s orbitals: 0.00 0.10 0.51 0.00 1.14 0.88 0.01 0.00 0.00 0.07 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.00 0.10 0.51 0.00 1.14 0.88 0.01 0.00 0.00 0.07 s orbitals: 0.00 0.10 0.51 0.00 1.14 0.88 0.01 0.00 0.00 0.07 -------------------------------------------------------------------------------------------- ATOM# 27H : 1.81 1.20 0.03 0.00 0.04 0.29 0.85 0.07 0.07 0.16 s orbitals: 1.81 1.20 0.03 0.00 0.04 0.29 0.85 0.07 0.07 0.16 -------------------------------------------------------------------------------------------- ATOM# 28H : 1.81 1.20 0.03 0.00 0.04 0.29 0.85 0.07 0.07 0.16 s orbitals: 1.81 1.20 0.03 0.00 0.04 0.29 0.85 0.07 0.07 0.16 -------------------------------------------------------------------------------------------- ATOM# 29H : 1.63 1.24 0.04 0.00 0.00 0.29 0.81 0.13 0.07 0.16 s orbitals: 1.63 1.24 0.04 0.00 0.00 0.29 0.81 0.13 0.07 0.16 -------------------------------------------------------------------------------------------- ATOM# 30H : 1.63 1.24 0.04 0.00 0.00 0.29 0.81 0.13 0.07 0.16 s orbitals: 1.63 1.24 0.04 0.00 0.00 0.29 0.81 0.13 0.07 0.16 -------------------------------------------------------------------------------------------- Beta MO: 81 82 83 84 85 86 87 88 89 90 HOMO-8 HOMO-7 HOMO-6 HOMO-5 HOMO-4 HOMO-3 HOMO-2 HOMO-1 HOMO LUMO Energy(eV): -10.98 -10.71 -10.61 -10.39 -9.99 -9.87 -9.86 -9.43 -8.80 -6.52 Symmetry: ag ag au ag ag au ag ag au au ============================================================================================ ATOM# 1Cu: 45.70 36.76 41.32 22.83 37.61 0.39 1.14 7.28 13.99 25.15 s orbitals: 2.80 0.00 6.68 3.28 1.28 0.00 0.00 0.00 0.00 -0.18 p orbitals: 0.04 0.02 -0.19 3.75 1.45 0.07 0.06 5.36 3.49 0.17 d orbitals: 42.86 36.74 34.83 15.80 34.88 0.31 1.08 1.92 10.50 25.16 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 45.70 36.76 41.32 22.83 37.61 0.39 1.14 7.28 13.99 25.15 s orbitals: 2.80 0.00 6.68 3.28 1.28 0.00 0.00 0.00 0.00 -0.18 p orbitals: 0.04 0.02 -0.19 3.75 1.45 0.07 0.06 5.36 3.49 0.17 d orbitals: 42.86 36.74 34.83 15.80 34.88 0.31 1.08 1.92 10.50 25.16 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.43 4.56 1.09 2.03 4.01 1.35 1.58 0.04 0.13 2.85 s orbitals: 0.09 0.00 0.15 0.39 0.69 0.00 0.00 0.00 0.00 0.82 p orbitals: 0.34 4.49 0.92 1.64 3.31 1.16 1.39 0.01 0.09 1.99 d orbitals: 0.00 0.07 0.01 0.00 0.02 0.19 0.19 0.02 0.03 0.04 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.43 4.56 1.09 2.03 4.01 1.35 1.58 0.04 0.13 2.85 s orbitals: 0.09 0.00 0.15 0.39 0.69 0.00 0.00 0.00 0.00 0.82 p orbitals: 0.34 4.49 0.92 1.64 3.31 1.16 1.39 0.01 0.09 1.99 d orbitals: 0.00 0.07 0.01 0.00 0.02 0.19 0.19 0.02 0.03 0.04 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.01 4.72 0.05 0.09 0.16 1.21 1.01 0.03 0.06 0.07 s orbitals: 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.02 p orbitals: 0.01 4.72 0.04 0.08 0.14 0.98 0.78 0.03 0.06 0.04 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.23 0.23 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.01 4.72 0.05 0.09 0.16 1.21 1.01 0.03 0.06 0.07 s orbitals: 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.02 p orbitals: 0.01 4.72 0.04 0.08 0.14 0.98 0.78 0.03 0.06 0.04 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.23 0.23 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.02 3.61 0.07 0.21 0.29 15.64 14.75 0.13 0.09 0.13 s orbitals: 0.00 0.00 0.01 0.02 0.03 0.00 0.00 0.02 0.01 0.01 p orbitals: 0.02 3.59 0.05 0.18 0.23 15.53 14.64 0.10 0.08 0.10 d orbitals: 0.00 0.03 0.01 0.02 0.03 0.11 0.11 0.00 0.00 0.02 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.02 3.61 0.07 0.21 0.29 15.64 14.75 0.13 0.09 0.13 s orbitals: 0.00 0.00 0.01 0.02 0.03 0.00 0.00 0.02 0.01 0.01 p orbitals: 0.02 3.59 0.05 0.18 0.23 15.53 14.64 0.10 0.08 0.10 d orbitals: 0.00 0.03 0.01 0.02 0.03 0.11 0.11 0.00 0.00 0.02 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.00 0.18 0.04 0.17 0.26 13.05 13.23 0.19 0.20 0.13 s orbitals: 0.00 0.00 0.02 0.05 0.07 0.00 0.00 0.02 0.01 0.02 p orbitals: -0.01 0.09 0.01 0.10 0.15 13.05 13.23 0.17 0.19 0.08 d orbitals: 0.00 0.09 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.03 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.00 0.18 0.04 0.17 0.26 13.05 13.23 0.19 0.20 0.13 s orbitals: 0.00 0.00 0.02 0.05 0.07 0.00 0.00 0.02 0.01 0.02 p orbitals: -0.01 0.09 0.01 0.10 0.15 13.05 13.23 0.17 0.19 0.08 d orbitals: 0.00 0.09 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.03 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.02 0.06 0.08 0.17 0.27 18.26 18.15 0.11 0.07 0.10 s orbitals: 0.00 0.00 0.01 0.02 0.04 0.00 0.00 0.01 0.00 0.02 p orbitals: 0.02 0.00 0.06 0.15 0.23 18.18 18.07 0.10 0.07 0.07 d orbitals: 0.00 0.06 0.00 0.00 0.00 0.09 0.08 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.02 0.06 0.08 0.17 0.27 18.26 18.15 0.11 0.07 0.10 s orbitals: 0.00 0.00 0.01 0.02 0.04 0.00 0.00 0.01 0.00 0.02 p orbitals: 0.02 0.00 0.06 0.15 0.23 18.18 18.07 0.10 0.07 0.07 d orbitals: 0.00 0.06 0.00 0.00 0.00 0.09 0.08 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 0.00 0.02 0.03 0.07 0.00 0.00 0.04 0.00 0.11 s orbitals: 0.00 0.00 0.02 0.03 0.07 0.00 0.00 0.04 0.00 0.11 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.00 0.02 0.03 0.07 0.00 0.00 0.04 0.00 0.11 s orbitals: 0.00 0.00 0.02 0.03 0.07 0.00 0.00 0.04 0.00 0.11 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.00 0.01 0.02 0.05 0.00 0.00 0.05 0.00 0.13 s orbitals: 0.00 0.00 0.01 0.02 0.05 0.00 0.00 0.05 0.00 0.13 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.00 0.01 0.02 0.05 0.00 0.00 0.05 0.00 0.13 s orbitals: 0.00 0.00 0.01 0.02 0.05 0.00 0.00 0.05 0.00 0.13 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.00 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.08 s orbitals: 0.00 0.00 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.08 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.00 0.00 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.08 s orbitals: 0.00 0.00 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.08 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.00 0.01 0.03 0.04 0.00 0.00 0.01 0.00 0.05 s orbitals: 0.00 0.00 0.01 0.03 0.04 0.00 0.00 0.01 0.00 0.05 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.00 0.01 0.03 0.04 0.00 0.00 0.01 0.00 0.05 s orbitals: 0.00 0.00 0.01 0.03 0.04 0.00 0.00 0.01 0.00 0.05 -------------------------------------------------------------------------------------------- ATOM# 21S : 1.83 0.08 6.09 19.94 6.26 0.06 0.12 38.58 32.80 20.20 s orbitals: 0.22 0.00 0.00 1.52 0.72 0.00 0.00 0.00 0.03 0.00 p orbitals: 1.55 0.08 6.05 18.25 5.47 0.06 0.11 38.51 32.75 20.16 d orbitals: 0.06 0.00 0.04 0.17 0.07 0.00 0.00 0.06 0.02 0.04 -------------------------------------------------------------------------------------------- ATOM# 22S : 1.83 0.08 6.09 19.94 6.26 0.06 0.12 38.58 32.80 20.20 s orbitals: 0.22 0.00 0.00 1.52 0.72 0.00 0.00 0.00 0.03 0.00 p orbitals: 1.55 0.08 6.05 18.25 5.47 0.06 0.11 38.51 32.75 20.16 d orbitals: 0.06 0.00 0.04 0.17 0.07 0.00 0.00 0.06 0.02 0.04 -------------------------------------------------------------------------------------------- ATOM# 23C : 1.57 0.01 0.44 3.14 0.51 0.02 0.01 1.19 0.77 0.26 s orbitals: 0.07 0.00 0.00 0.10 0.01 0.00 0.00 0.00 0.00 0.00 p orbitals: 1.49 0.01 0.41 2.97 0.48 0.02 0.01 1.04 0.62 0.18 d orbitals: 0.01 0.00 0.03 0.07 0.02 0.00 0.00 0.15 0.14 0.08 -------------------------------------------------------------------------------------------- ATOM# 24C : 1.57 0.01 0.44 3.14 0.51 0.02 0.01 1.19 0.77 0.26 s orbitals: 0.07 0.00 0.00 0.10 0.01 0.00 0.00 0.00 0.00 0.00 p orbitals: 1.49 0.01 0.41 2.97 0.48 0.02 0.01 1.04 0.62 0.18 d orbitals: 0.01 0.00 0.03 0.07 0.02 0.00 0.00 0.15 0.14 0.08 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.03 0.00 0.00 1.26 0.37 0.00 0.00 0.00 1.17 0.00 s orbitals: 0.03 0.00 0.00 1.26 0.37 0.00 0.00 0.00 1.17 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.03 0.00 0.00 1.26 0.37 0.00 0.00 0.00 1.17 0.00 s orbitals: 0.03 0.00 0.00 1.26 0.37 0.00 0.00 0.00 1.17 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.19 0.01 0.39 0.02 0.04 0.00 0.01 1.20 0.32 0.40 s orbitals: 0.19 0.01 0.39 0.02 0.04 0.00 0.01 1.20 0.32 0.40 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.19 0.01 0.39 0.02 0.04 0.00 0.01 1.20 0.32 0.40 s orbitals: 0.19 0.01 0.39 0.02 0.04 0.00 0.01 1.20 0.32 0.40 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.18 0.01 0.38 0.05 0.01 0.01 0.00 1.16 0.40 0.34 s orbitals: 0.18 0.01 0.38 0.05 0.01 0.01 0.00 1.16 0.40 0.34 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.18 0.01 0.38 0.05 0.01 0.01 0.00 1.16 0.40 0.34 s orbitals: 0.18 0.01 0.38 0.05 0.01 0.01 0.00 1.16 0.40 0.34 -------------------------------------------------------------------------------------------- Beta MO: 91 92 93 94 95 96 97 98 99 100 LUMO+1 LUMO+2 LUMO+3 LUMO+4 LUMO+5 LUMO+6 LUMO+7 LUMO+8 LUMO+9 LUMO+10 Energy(eV): -3.34 -2.95 -2.91 -2.70 -1.97 -1.87 -1.61 -1.32 -0.98 -0.74 Symmetry: au ag ag au ag au au ag ag au ============================================================================================ ATOM# 1Cu: 15.80 2.70 40.69 5.02 1.63 0.68 35.81 1.29 2.06 14.11 s orbitals: 0.01 1.30 39.02 0.05 0.01 0.33 35.88 0.25 1.01 13.82 p orbitals: 15.54 1.09 0.38 4.41 1.44 0.07 -0.96 0.18 0.94 -0.36 d orbitals: 0.25 0.31 1.30 0.57 0.18 0.28 0.90 0.85 0.11 0.65 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 15.80 2.70 40.69 5.02 1.63 0.68 35.81 1.29 2.06 14.11 s orbitals: 0.01 1.30 39.02 0.05 0.01 0.33 35.88 0.25 1.01 13.82 p orbitals: 15.54 1.09 0.38 4.41 1.44 0.07 -0.96 0.18 0.94 -0.36 d orbitals: 0.25 0.31 1.30 0.57 0.18 0.28 0.90 0.85 0.11 0.65 -------------------------------------------------------------------------------------------- ATOM# 3N : 3.17 8.03 0.82 4.26 5.68 7.42 0.15 -0.03 0.38 0.58 s orbitals: 0.00 0.00 -0.02 0.00 0.00 0.00 -0.28 -0.06 0.06 -0.29 p orbitals: 3.05 7.84 0.81 4.12 5.52 7.31 0.34 0.01 0.28 0.86 d orbitals: 0.12 0.19 0.03 0.15 0.16 0.11 0.08 0.01 0.04 0.01 -------------------------------------------------------------------------------------------- ATOM# 4N : 3.17 8.03 0.82 4.26 5.68 7.42 0.15 -0.03 0.38 0.58 s orbitals: 0.00 0.00 -0.02 0.00 0.00 0.00 -0.28 -0.06 0.06 -0.29 p orbitals: 3.05 7.84 0.81 4.12 5.52 7.31 0.34 0.01 0.28 0.86 d orbitals: 0.12 0.19 0.03 0.15 0.16 0.11 0.08 0.01 0.04 0.01 -------------------------------------------------------------------------------------------- ATOM# 5N : 3.37 9.12 0.30 6.63 1.28 0.81 -1.04 -0.03 -3.09 -2.90 s orbitals: 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.92 -0.05 -1.15 -0.39 p orbitals: 3.27 8.93 0.31 6.52 1.04 0.57 -0.20 0.00 -2.05 -2.58 d orbitals: 0.10 0.20 0.03 0.11 0.25 0.24 0.08 0.02 0.11 0.07 -------------------------------------------------------------------------------------------- ATOM# 6N : 3.37 9.12 0.30 6.63 1.28 0.81 -1.04 -0.03 -3.09 -2.90 s orbitals: 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.92 -0.05 -1.15 -0.39 p orbitals: 3.27 8.93 0.31 6.52 1.04 0.57 -0.20 0.00 -2.05 -2.58 d orbitals: 0.10 0.20 0.03 0.11 0.25 0.24 0.08 0.02 0.11 0.07 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.78 0.23 0.06 0.92 22.74 21.90 0.11 0.36 0.23 0.23 s orbitals: 0.00 0.00 -0.09 0.00 0.00 0.00 -0.20 0.00 0.12 0.16 p orbitals: 0.73 0.02 0.11 0.72 22.60 21.76 0.22 0.34 0.03 0.03 d orbitals: 0.05 0.21 0.03 0.19 0.14 0.14 0.09 0.01 0.08 0.05 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.78 0.23 0.06 0.92 22.74 21.90 0.11 0.36 0.23 0.23 s orbitals: 0.00 0.00 -0.09 0.00 0.00 0.00 -0.20 0.00 0.12 0.16 p orbitals: 0.73 0.02 0.11 0.72 22.60 21.76 0.22 0.34 0.03 0.03 d orbitals: 0.05 0.21 0.03 0.19 0.14 0.14 0.09 0.01 0.08 0.05 -------------------------------------------------------------------------------------------- ATOM# 9C : 10.04 23.35 0.79 13.75 0.92 1.88 -0.25 -0.02 0.91 1.87 s orbitals: 0.00 0.00 -0.21 0.00 0.00 -0.01 -0.65 -0.10 -0.47 0.27 p orbitals: 10.01 23.22 0.97 13.64 0.75 1.69 0.32 0.07 1.32 1.57 d orbitals: 0.03 0.13 0.03 0.11 0.17 0.19 0.08 0.01 0.05 0.03 -------------------------------------------------------------------------------------------- ATOM# 10C : 10.04 23.35 0.79 13.75 0.92 1.88 -0.25 -0.02 0.91 1.87 s orbitals: 0.00 0.00 -0.21 0.00 0.00 -0.01 -0.65 -0.10 -0.47 0.27 p orbitals: 10.01 23.22 0.97 13.64 0.75 1.69 0.32 0.07 1.32 1.57 d orbitals: 0.03 0.13 0.03 0.11 0.17 0.19 0.08 0.01 0.05 0.03 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.72 6.03 0.20 8.64 16.99 14.05 0.56 0.37 1.19 0.92 s orbitals: 0.00 0.00 -0.06 0.00 0.00 0.00 -0.44 -0.02 -0.30 -0.03 p orbitals: 0.66 5.92 0.23 8.57 16.75 13.82 0.91 0.37 1.40 0.91 d orbitals: 0.06 0.12 0.02 0.07 0.24 0.24 0.09 0.02 0.09 0.04 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.72 6.03 0.20 8.64 16.99 14.05 0.56 0.37 1.19 0.92 s orbitals: 0.00 0.00 -0.06 0.00 0.00 0.00 -0.44 -0.02 -0.30 -0.03 p orbitals: 0.66 5.92 0.23 8.57 16.75 13.82 0.91 0.37 1.40 0.91 d orbitals: 0.06 0.12 0.02 0.07 0.24 0.24 0.09 0.02 0.09 0.04 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 0.02 0.45 0.00 0.02 0.00 0.96 0.52 0.93 0.21 s orbitals: 0.00 0.02 0.45 0.00 0.02 0.00 0.96 0.52 0.93 0.21 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.02 0.45 0.00 0.02 0.00 0.96 0.52 0.93 0.21 s orbitals: 0.00 0.02 0.45 0.00 0.02 0.00 0.96 0.52 0.93 0.21 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.00 0.67 0.00 0.00 0.02 1.25 0.82 1.58 0.50 s orbitals: 0.00 0.00 0.67 0.00 0.00 0.02 1.25 0.82 1.58 0.50 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.00 0.67 0.00 0.00 0.02 1.25 0.82 1.58 0.50 s orbitals: 0.00 0.00 0.67 0.00 0.00 0.02 1.25 0.82 1.58 0.50 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.02 0.63 0.00 0.01 0.05 11.24 2.68 39.15 34.09 s orbitals: 0.00 0.02 0.63 0.00 0.01 0.05 11.24 2.68 39.15 34.09 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.00 0.02 0.63 0.00 0.01 0.05 11.24 2.68 39.15 34.09 s orbitals: 0.00 0.02 0.63 0.00 0.01 0.05 11.24 2.68 39.15 34.09 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.00 0.18 0.00 0.00 0.01 1.39 0.25 2.10 0.94 s orbitals: 0.00 0.00 0.18 0.00 0.00 0.01 1.39 0.25 2.10 0.94 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.00 0.18 0.00 0.00 0.01 1.39 0.25 2.10 0.94 s orbitals: 0.00 0.00 0.18 0.00 0.00 0.01 1.39 0.25 2.10 0.94 -------------------------------------------------------------------------------------------- ATOM# 21S : 9.70 0.18 0.81 6.61 0.41 1.97 -0.38 27.29 2.63 -0.67 s orbitals: 0.61 -0.09 -2.38 0.37 0.02 0.09 0.00 1.17 -0.03 -0.01 p orbitals: 7.84 0.25 3.12 5.51 0.34 1.71 -0.64 23.62 2.29 -0.80 d orbitals: 1.25 0.02 0.07 0.72 0.05 0.17 0.26 2.49 0.36 0.14 -------------------------------------------------------------------------------------------- ATOM# 22S : 9.70 0.18 0.81 6.61 0.41 1.97 -0.38 27.29 2.63 -0.67 s orbitals: 0.61 -0.09 -2.38 0.37 0.02 0.09 0.00 1.17 -0.03 -0.01 p orbitals: 7.84 0.25 3.12 5.51 0.34 1.71 -0.64 23.62 2.29 -0.80 d orbitals: 1.25 0.02 0.07 0.72 0.05 0.17 0.26 2.49 0.36 0.14 -------------------------------------------------------------------------------------------- ATOM# 23C : 3.42 0.24 2.55 2.19 0.10 0.60 0.10 10.65 0.30 0.15 s orbitals: 0.19 0.02 -0.55 0.09 -0.02 0.00 0.00 0.69 -0.12 0.00 p orbitals: 3.23 0.21 3.05 2.10 0.12 0.59 0.08 9.91 0.41 0.15 d orbitals: 0.00 0.00 0.05 0.00 0.00 0.00 0.02 0.05 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 24C : 3.42 0.24 2.55 2.19 0.10 0.60 0.10 10.65 0.30 0.15 s orbitals: 0.19 0.02 -0.55 0.09 -0.02 0.00 0.00 0.69 -0.12 0.00 p orbitals: 3.23 0.21 3.05 2.10 0.12 0.59 0.08 9.91 0.41 0.15 d orbitals: 0.00 0.00 0.05 0.00 0.00 0.00 0.02 0.05 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 25H : 1.71 0.04 1.60 0.98 0.01 0.21 0.00 1.20 1.33 0.00 s orbitals: 1.71 0.04 1.60 0.98 0.01 0.21 0.00 1.20 1.33 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 1.71 0.04 1.60 0.98 0.01 0.21 0.00 1.20 1.33 0.00 s orbitals: 1.71 0.04 1.60 0.98 0.01 0.21 0.00 1.20 1.33 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.64 0.00 0.10 0.44 0.21 0.23 0.09 2.23 0.10 -0.02 s orbitals: 0.64 0.00 0.10 0.44 0.21 0.23 0.09 2.23 0.10 -0.02 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.64 0.00 0.10 0.44 0.21 0.23 0.09 2.23 0.10 -0.02 s orbitals: 0.64 0.00 0.10 0.44 0.21 0.23 0.09 2.23 0.10 -0.02 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.63 0.03 0.16 0.57 -0.01 0.20 0.02 2.41 0.19 -0.01 s orbitals: 0.63 0.03 0.16 0.57 -0.01 0.20 0.02 2.41 0.19 -0.01 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.63 0.03 0.16 0.57 -0.01 0.20 0.02 2.41 0.19 -0.01 s orbitals: 0.63 0.03 0.16 0.57 -0.01 0.20 0.02 2.41 0.19 -0.01 -------------------------------------------------------------------------------------------- Beta MO: 101 102 103 104 105 106 107 108 109 110 LUMO+11 LUMO+12 LUMO+13 LUMO+14 LUMO+15 LUMO+16 LUMO+17 LUMO+18 LUMO+19 LUMO+20 Energy(eV): -0.16 -0.10 0.09 0.22 0.64 0.65 0.90 0.97 1.27 1.32 Symmetry: ag au ag au ag au au ag au ag ============================================================================================ ATOM# 1Cu: 27.96 9.99 20.56 20.88 10.15 16.25 10.52 4.70 11.19 9.56 s orbitals: 20.92 2.27 2.34 17.87 4.27 2.99 5.37 0.00 9.40 1.43 p orbitals: 5.96 7.38 17.96 2.52 5.75 13.07 5.15 4.61 1.58 7.95 d orbitals: 1.08 0.34 0.25 0.48 0.13 0.19 0.01 0.08 0.21 0.19 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 27.96 9.99 20.56 20.88 10.15 16.25 10.52 4.70 11.19 9.56 s orbitals: 20.92 2.27 2.34 17.87 4.27 2.99 5.37 0.00 9.40 1.43 p orbitals: 5.96 7.38 17.96 2.52 5.75 13.07 5.15 4.61 1.58 7.95 d orbitals: 1.08 0.34 0.25 0.48 0.13 0.19 0.01 0.08 0.21 0.19 -------------------------------------------------------------------------------------------- ATOM# 3N : -0.08 -0.44 0.68 0.12 -0.45 -0.01 -0.52 -0.28 -0.71 0.42 s orbitals: -0.11 0.07 -0.06 0.52 -0.30 0.02 -0.19 -0.26 -1.03 0.02 p orbitals: 0.01 -0.57 0.71 -0.45 -0.23 -0.10 -0.42 -0.18 0.05 0.32 d orbitals: 0.01 0.06 0.04 0.06 0.09 0.08 0.09 0.17 0.27 0.08 -------------------------------------------------------------------------------------------- ATOM# 4N : -0.08 -0.44 0.68 0.12 -0.45 -0.01 -0.52 -0.28 -0.71 0.42 s orbitals: -0.11 0.07 -0.06 0.52 -0.30 0.02 -0.19 -0.26 -1.03 0.02 p orbitals: 0.01 -0.57 0.71 -0.45 -0.23 -0.10 -0.42 -0.18 0.05 0.32 d orbitals: 0.01 0.06 0.04 0.06 0.09 0.08 0.09 0.17 0.27 0.08 -------------------------------------------------------------------------------------------- ATOM# 5N : -0.39 0.06 -0.04 -0.18 -1.31 -0.33 -1.32 -0.23 -0.27 0.76 s orbitals: 0.00 -0.06 -0.09 0.03 -1.41 -0.39 -1.44 -0.06 -0.29 0.14 p orbitals: -0.41 0.06 0.02 -0.24 -0.04 0.02 0.00 -0.20 0.00 0.53 d orbitals: 0.02 0.05 0.03 0.03 0.14 0.04 0.12 0.03 0.02 0.09 -------------------------------------------------------------------------------------------- ATOM# 6N : -0.39 0.06 -0.04 -0.18 -1.31 -0.33 -1.32 -0.23 -0.27 0.76 s orbitals: 0.00 -0.06 -0.09 0.03 -1.41 -0.39 -1.44 -0.06 -0.29 0.14 p orbitals: -0.41 0.06 0.02 -0.24 -0.04 0.02 0.00 -0.20 0.00 0.53 d orbitals: 0.02 0.05 0.03 0.03 0.14 0.04 0.12 0.03 0.02 0.09 -------------------------------------------------------------------------------------------- ATOM# 7C : -0.28 1.04 0.83 -1.38 2.32 0.58 1.87 2.72 3.06 -1.06 s orbitals: -0.18 0.05 -0.04 0.66 1.58 0.19 1.39 0.51 1.63 2.35 p orbitals: -0.11 0.97 0.83 -2.05 0.67 0.36 0.38 2.00 1.22 -3.50 d orbitals: 0.00 0.01 0.03 0.01 0.08 0.03 0.09 0.21 0.21 0.08 -------------------------------------------------------------------------------------------- ATOM# 8C : -0.28 1.04 0.83 -1.38 2.32 0.58 1.87 2.72 3.06 -1.06 s orbitals: -0.18 0.05 -0.04 0.66 1.58 0.19 1.39 0.51 1.63 2.35 p orbitals: -0.11 0.97 0.83 -2.05 0.67 0.36 0.38 2.00 1.22 -3.50 d orbitals: 0.00 0.01 0.03 0.01 0.08 0.03 0.09 0.21 0.21 0.08 -------------------------------------------------------------------------------------------- ATOM# 9C : -0.01 1.18 1.45 0.26 4.30 2.30 2.00 4.12 5.02 1.37 s orbitals: 0.27 2.26 1.08 0.36 4.35 0.80 0.97 1.06 3.14 0.06 p orbitals: -0.29 -1.16 0.30 -0.10 -0.22 1.43 0.92 2.94 1.63 1.20 d orbitals: 0.01 0.07 0.07 0.00 0.17 0.07 0.10 0.12 0.25 0.11 -------------------------------------------------------------------------------------------- ATOM# 10C : -0.01 1.18 1.45 0.26 4.30 2.30 2.00 4.12 5.02 1.37 s orbitals: 0.27 2.26 1.08 0.36 4.35 0.80 0.97 1.06 3.14 0.06 p orbitals: -0.29 -1.16 0.30 -0.10 -0.22 1.43 0.92 2.94 1.63 1.20 d orbitals: 0.01 0.07 0.07 0.00 0.17 0.07 0.10 0.12 0.25 0.11 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.51 0.41 0.32 0.90 3.56 0.26 1.67 0.26 2.10 0.24 s orbitals: 0.04 0.55 0.44 0.07 2.30 1.22 3.26 1.26 -0.31 0.81 p orbitals: 0.46 -0.19 -0.15 0.81 1.12 -1.01 -1.74 -1.16 2.34 -0.63 d orbitals: 0.01 0.05 0.03 0.02 0.13 0.05 0.15 0.17 0.07 0.06 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.51 0.41 0.32 0.90 3.56 0.26 1.67 0.26 2.10 0.24 s orbitals: 0.04 0.55 0.44 0.07 2.30 1.22 3.26 1.26 -0.31 0.81 p orbitals: 0.46 -0.19 -0.15 0.81 1.12 -1.01 -1.74 -1.16 2.34 -0.63 d orbitals: 0.01 0.05 0.03 0.02 0.13 0.05 0.15 0.17 0.07 0.06 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.85 0.80 2.72 11.12 3.48 0.53 5.62 0.11 0.25 27.77 s orbitals: 0.85 0.80 2.72 11.12 3.48 0.53 5.62 0.11 0.25 27.77 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.85 0.80 2.72 11.12 3.48 0.53 5.62 0.11 0.25 27.77 s orbitals: 0.85 0.80 2.72 11.12 3.48 0.53 5.62 0.11 0.25 27.77 -------------------------------------------------------------------------------------------- ATOM# 15H : 4.74 18.39 6.26 2.65 11.81 1.33 0.33 11.08 12.84 0.84 s orbitals: 4.74 18.39 6.26 2.65 11.81 1.33 0.33 11.08 12.84 0.84 -------------------------------------------------------------------------------------------- ATOM# 16H : 4.74 18.39 6.26 2.65 11.81 1.33 0.33 11.08 12.84 0.84 s orbitals: 4.74 18.39 6.26 2.65 11.81 1.33 0.33 11.08 12.84 0.84 -------------------------------------------------------------------------------------------- ATOM# 17H : 2.83 0.38 -0.01 1.11 2.95 0.24 2.16 0.70 -0.02 0.41 s orbitals: 2.83 0.38 -0.01 1.11 2.95 0.24 2.16 0.70 -0.02 0.41 -------------------------------------------------------------------------------------------- ATOM# 18H : 2.83 0.38 -0.01 1.11 2.95 0.24 2.16 0.70 -0.02 0.41 s orbitals: 2.83 0.38 -0.01 1.11 2.95 0.24 2.16 0.70 -0.02 0.41 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.06 1.32 0.79 0.23 8.22 5.55 20.67 25.20 11.76 3.01 s orbitals: 0.06 1.32 0.79 0.23 8.22 5.55 20.67 25.20 11.76 3.01 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.06 1.32 0.79 0.23 8.22 5.55 20.67 25.20 11.76 3.01 s orbitals: 0.06 1.32 0.79 0.23 8.22 5.55 20.67 25.20 11.76 3.01 -------------------------------------------------------------------------------------------- ATOM# 21S : 4.58 2.96 4.59 3.91 0.98 10.84 3.58 0.94 1.27 3.59 s orbitals: 0.09 -0.80 0.03 -0.35 0.16 -0.11 0.10 -0.05 -0.03 0.10 p orbitals: 2.74 3.55 3.44 3.30 0.53 9.86 3.11 0.78 0.70 3.35 d orbitals: 1.76 0.21 1.13 0.95 0.28 1.09 0.37 0.21 0.60 0.15 -------------------------------------------------------------------------------------------- ATOM# 22S : 4.58 2.96 4.59 3.91 0.98 10.84 3.58 0.94 1.27 3.59 s orbitals: 0.09 -0.80 0.03 -0.35 0.16 -0.11 0.10 -0.05 -0.03 0.10 p orbitals: 2.74 3.55 3.44 3.30 0.53 9.86 3.11 0.78 0.70 3.35 d orbitals: 1.76 0.21 1.13 0.95 0.28 1.09 0.37 0.21 0.60 0.15 -------------------------------------------------------------------------------------------- ATOM# 23C : 1.84 2.53 2.75 1.72 0.26 10.56 0.58 0.10 -0.20 -0.04 s orbitals: -0.44 -1.88 -0.07 -0.86 -0.25 0.41 -0.06 -0.07 -0.40 -0.05 p orbitals: 2.07 4.33 2.66 2.53 0.47 9.96 0.62 0.16 0.19 0.01 d orbitals: 0.21 0.08 0.16 0.05 0.03 0.20 0.02 0.01 0.02 0.01 -------------------------------------------------------------------------------------------- ATOM# 24C : 1.84 2.53 2.75 1.72 0.26 10.56 0.58 0.10 -0.20 -0.04 s orbitals: -0.44 -1.88 -0.07 -0.86 -0.25 0.41 -0.06 -0.07 -0.40 -0.05 p orbitals: 2.07 4.33 2.66 2.53 0.47 9.96 0.62 0.16 0.19 0.01 d orbitals: 0.21 0.08 0.16 0.05 0.03 0.20 0.02 0.01 0.02 0.01 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.30 0.85 -0.06 0.77 1.75 1.68 0.03 0.28 2.14 2.95 s orbitals: 0.30 0.85 -0.06 0.77 1.75 1.68 0.03 0.28 2.14 2.95 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.30 0.85 -0.06 0.77 1.75 1.68 0.03 0.28 2.14 2.95 s orbitals: 0.30 0.85 -0.06 0.77 1.75 1.68 0.03 0.28 2.14 2.95 -------------------------------------------------------------------------------------------- ATOM# 27H : 2.01 2.41 6.90 7.89 -0.14 -0.07 1.50 0.04 0.00 0.12 s orbitals: 2.01 2.41 6.90 7.89 -0.14 -0.07 1.50 0.04 0.00 0.12 -------------------------------------------------------------------------------------------- ATOM# 28H : 2.01 2.41 6.90 7.89 -0.14 -0.07 1.50 0.04 0.00 0.12 s orbitals: 2.01 2.41 6.90 7.89 -0.14 -0.07 1.50 0.04 0.00 0.12 -------------------------------------------------------------------------------------------- ATOM# 29H : 5.08 8.12 2.27 0.01 2.14 0.28 1.30 0.26 1.58 0.06 s orbitals: 5.08 8.12 2.27 0.01 2.14 0.28 1.30 0.26 1.58 0.06 -------------------------------------------------------------------------------------------- ATOM# 30H : 5.08 8.12 2.27 0.01 2.14 0.28 1.30 0.26 1.58 0.06 s orbitals: 5.08 8.12 2.27 0.01 2.14 0.28 1.30 0.26 1.58 0.06 -------------------------------------------------------------------------------------------- Beta MO: 111 112 113 114 115 116 117 118 119 120 LUMO+21 LUMO+22 LUMO+23 LUMO+24 LUMO+25 LUMO+26 LUMO+27 LUMO+28 LUMO+29 LUMO+30 Energy(eV): 1.60 1.61 1.72 1.84 1.85 2.18 2.33 2.35 2.81 3.05 Symmetry: ag au au ag au ag au ag au ag ============================================================================================ ATOM# 1Cu: 10.18 8.36 4.10 7.01 2.72 15.87 5.63 10.32 0.97 10.06 s orbitals: 4.25 4.16 3.05 5.07 -0.02 0.13 0.05 0.12 -1.13 0.23 p orbitals: 5.67 4.00 0.69 1.75 2.69 15.42 5.12 10.05 2.09 9.74 d orbitals: 0.26 0.20 0.36 0.19 0.05 0.32 0.45 0.15 0.00 0.09 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 10.18 8.36 4.10 7.01 2.72 15.87 5.63 10.32 0.97 10.06 s orbitals: 4.25 4.16 3.05 5.07 -0.02 0.13 0.05 0.12 -1.13 0.23 p orbitals: 5.67 4.00 0.69 1.75 2.69 15.42 5.12 10.05 2.09 9.74 d orbitals: 0.26 0.20 0.36 0.19 0.05 0.32 0.45 0.15 0.00 0.09 -------------------------------------------------------------------------------------------- ATOM# 3N : -1.70 0.18 0.34 0.07 0.30 3.74 4.69 2.13 1.25 -1.38 s orbitals: -1.92 -0.10 0.23 -0.01 -0.03 -0.02 0.06 -0.04 -0.04 0.29 p orbitals: 0.22 0.21 0.07 0.06 0.29 3.46 4.36 2.01 1.00 -1.78 d orbitals: 0.00 0.07 0.04 0.03 0.04 0.30 0.28 0.16 0.29 0.11 -------------------------------------------------------------------------------------------- ATOM# 4N : -1.70 0.18 0.34 0.07 0.30 3.74 4.69 2.13 1.25 -1.38 s orbitals: -1.92 -0.10 0.23 -0.01 -0.03 -0.02 0.06 -0.04 -0.04 0.29 p orbitals: 0.22 0.21 0.07 0.06 0.29 3.46 4.36 2.01 1.00 -1.78 d orbitals: 0.00 0.07 0.04 0.03 0.04 0.30 0.28 0.16 0.29 0.11 -------------------------------------------------------------------------------------------- ATOM# 5N : -0.19 0.48 -0.06 -0.15 0.07 1.73 5.31 1.98 0.36 -1.68 s orbitals: 0.02 0.02 -0.02 -0.04 0.04 -0.01 0.11 -0.09 -2.33 -3.39 p orbitals: -0.21 0.41 -0.05 -0.11 0.02 1.63 4.82 1.87 2.32 1.53 d orbitals: 0.00 0.06 0.00 0.00 0.01 0.12 0.38 0.20 0.37 0.18 -------------------------------------------------------------------------------------------- ATOM# 6N : -0.19 0.48 -0.06 -0.15 0.07 1.73 5.31 1.98 0.36 -1.68 s orbitals: 0.02 0.02 -0.02 -0.04 0.04 -0.01 0.11 -0.09 -2.33 -3.39 p orbitals: -0.21 0.41 -0.05 -0.11 0.02 1.63 4.82 1.87 2.32 1.53 d orbitals: 0.00 0.06 0.00 0.00 0.01 0.12 0.38 0.20 0.37 0.18 -------------------------------------------------------------------------------------------- ATOM# 7C : 6.01 -0.11 1.29 -0.13 0.36 1.50 5.90 1.59 9.09 1.29 s orbitals: 1.32 0.82 0.10 -0.02 1.20 0.36 0.06 -0.02 -0.08 1.57 p orbitals: 4.63 -1.00 1.18 -0.11 -0.87 1.03 5.39 1.43 8.91 -0.44 d orbitals: 0.06 0.07 0.02 0.00 0.03 0.11 0.45 0.19 0.27 0.15 -------------------------------------------------------------------------------------------- ATOM# 8C : 6.01 -0.11 1.29 -0.13 0.36 1.50 5.90 1.59 9.09 1.29 s orbitals: 1.32 0.82 0.10 -0.02 1.20 0.36 0.06 -0.02 -0.08 1.57 p orbitals: 4.63 -1.00 1.18 -0.11 -0.87 1.03 5.39 1.43 8.91 -0.44 d orbitals: 0.06 0.07 0.02 0.00 0.03 0.11 0.45 0.19 0.27 0.15 -------------------------------------------------------------------------------------------- ATOM# 9C : 4.01 0.92 1.28 0.15 0.64 2.52 3.08 1.73 20.75 15.55 s orbitals: 0.13 0.42 0.11 0.09 0.02 1.96 1.70 0.46 0.23 0.14 p orbitals: 3.83 0.45 1.16 0.06 0.56 0.39 1.10 1.10 19.89 15.01 d orbitals: 0.05 0.05 0.01 0.00 0.06 0.17 0.27 0.17 0.63 0.40 -------------------------------------------------------------------------------------------- ATOM# 10C : 4.01 0.92 1.28 0.15 0.64 2.52 3.08 1.73 20.75 15.55 s orbitals: 0.13 0.42 0.11 0.09 0.02 1.96 1.70 0.46 0.23 0.14 p orbitals: 3.83 0.45 1.16 0.06 0.56 0.39 1.10 1.10 19.89 15.01 d orbitals: 0.05 0.05 0.01 0.00 0.06 0.17 0.27 0.17 0.63 0.40 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.42 0.11 -0.04 0.00 0.20 4.42 11.86 6.34 6.32 11.93 s orbitals: 0.92 0.34 -0.09 0.01 0.00 0.36 1.76 0.53 -1.06 0.36 p orbitals: -0.54 -0.28 0.04 -0.01 0.20 3.95 9.54 5.58 7.06 11.24 d orbitals: 0.04 0.05 0.01 0.00 0.00 0.12 0.57 0.23 0.31 0.33 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.42 0.11 -0.04 0.00 0.20 4.42 11.86 6.34 6.32 11.93 s orbitals: 0.92 0.34 -0.09 0.01 0.00 0.36 1.76 0.53 -1.06 0.36 p orbitals: -0.54 -0.28 0.04 -0.01 0.20 3.95 9.54 5.58 7.06 11.24 d orbitals: 0.04 0.05 0.01 0.00 0.00 0.12 0.57 0.23 0.31 0.33 -------------------------------------------------------------------------------------------- ATOM# 13H : 1.60 7.76 0.45 1.22 10.25 1.07 3.38 2.21 0.40 1.96 s orbitals: 1.60 7.76 0.45 1.22 10.25 1.07 3.38 2.21 0.40 1.96 -------------------------------------------------------------------------------------------- ATOM# 14H : 1.60 7.76 0.45 1.22 10.25 1.07 3.38 2.21 0.40 1.96 s orbitals: 1.60 7.76 0.45 1.22 10.25 1.07 3.38 2.21 0.40 1.96 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.67 0.25 0.58 0.74 2.04 3.29 0.42 0.06 0.14 1.82 s orbitals: 0.67 0.25 0.58 0.74 2.04 3.29 0.42 0.06 0.14 1.82 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.67 0.25 0.58 0.74 2.04 3.29 0.42 0.06 0.14 1.82 s orbitals: 0.67 0.25 0.58 0.74 2.04 3.29 0.42 0.06 0.14 1.82 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.04 0.04 0.05 0.19 0.17 0.03 0.49 0.32 0.56 1.47 s orbitals: 0.04 0.04 0.05 0.19 0.17 0.03 0.49 0.32 0.56 1.47 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.04 0.04 0.05 0.19 0.17 0.03 0.49 0.32 0.56 1.47 s orbitals: 0.04 0.04 0.05 0.19 0.17 0.03 0.49 0.32 0.56 1.47 -------------------------------------------------------------------------------------------- ATOM# 19H : 5.46 2.67 0.48 0.10 0.23 0.98 1.11 0.01 3.52 4.42 s orbitals: 5.46 2.67 0.48 0.10 0.23 0.98 1.11 0.01 3.52 4.42 -------------------------------------------------------------------------------------------- ATOM# 20H : 5.46 2.67 0.48 0.10 0.23 0.98 1.11 0.01 3.52 4.42 s orbitals: 5.46 2.67 0.48 0.10 0.23 0.98 1.11 0.01 3.52 4.42 -------------------------------------------------------------------------------------------- ATOM# 21S : 1.59 2.32 2.77 5.25 0.29 3.49 0.98 0.74 3.17 1.58 s orbitals: 0.34 0.00 0.01 0.18 -0.01 0.00 -0.17 0.01 -0.08 -0.04 p orbitals: 0.69 1.25 1.73 4.90 -0.07 2.13 0.90 0.42 3.06 0.35 d orbitals: 0.56 1.07 1.03 0.17 0.38 1.36 0.25 0.32 0.19 1.27 -------------------------------------------------------------------------------------------- ATOM# 22S : 1.59 2.32 2.77 5.25 0.29 3.49 0.98 0.74 3.17 1.58 s orbitals: 0.34 0.00 0.01 0.18 -0.01 0.00 -0.17 0.01 -0.08 -0.04 p orbitals: 0.69 1.25 1.73 4.90 -0.07 2.13 0.90 0.42 3.06 0.35 d orbitals: 0.56 1.07 1.03 0.17 0.38 1.36 0.25 0.32 0.19 1.27 -------------------------------------------------------------------------------------------- ATOM# 23C : 1.28 2.49 7.26 3.56 2.50 1.50 0.41 2.75 0.61 0.51 s orbitals: -1.55 -1.55 -0.08 -2.31 -1.18 -0.03 -0.18 0.00 -0.02 -0.09 p orbitals: 2.75 3.85 6.99 5.70 3.53 1.46 0.58 2.66 0.61 0.55 d orbitals: 0.07 0.20 0.35 0.16 0.15 0.07 0.02 0.09 0.01 0.05 -------------------------------------------------------------------------------------------- ATOM# 24C : 1.28 2.49 7.26 3.56 2.50 1.50 0.41 2.75 0.61 0.51 s orbitals: -1.55 -1.55 -0.08 -2.31 -1.18 -0.03 -0.18 0.00 -0.02 -0.09 p orbitals: 2.75 3.85 6.99 5.70 3.53 1.46 0.58 2.66 0.61 0.55 d orbitals: 0.07 0.20 0.35 0.16 0.15 0.07 0.02 0.09 0.01 0.05 -------------------------------------------------------------------------------------------- ATOM# 25H : 17.68 20.81 7.10 2.89 2.50 0.49 3.45 0.37 0.18 1.51 s orbitals: 17.68 20.81 7.10 2.89 2.50 0.49 3.45 0.37 0.18 1.51 -------------------------------------------------------------------------------------------- ATOM# 26H : 17.68 20.81 7.10 2.89 2.50 0.49 3.45 0.37 0.18 1.51 s orbitals: 17.68 20.81 7.10 2.89 2.50 0.49 3.45 0.37 0.18 1.51 -------------------------------------------------------------------------------------------- ATOM# 27H : 2.15 0.01 7.80 13.49 20.54 5.09 0.13 10.13 2.10 0.35 s orbitals: 2.15 0.01 7.80 13.49 20.54 5.09 0.13 10.13 2.10 0.35 -------------------------------------------------------------------------------------------- ATOM# 28H : 2.15 0.01 7.80 13.49 20.54 5.09 0.13 10.13 2.10 0.35 s orbitals: 2.15 0.01 7.80 13.49 20.54 5.09 0.13 10.13 2.10 0.35 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.80 3.70 16.59 15.59 7.18 4.28 3.15 9.30 0.60 0.61 s orbitals: 0.80 3.70 16.59 15.59 7.18 4.28 3.15 9.30 0.60 0.61 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.80 3.70 16.59 15.59 7.18 4.28 3.15 9.30 0.60 0.61 s orbitals: 0.80 3.70 16.59 15.59 7.18 4.28 3.15 9.30 0.60 0.61 -------------------------------------------------------------------------------------------- Beta MO: 121 122 123 124 125 126 127 128 129 130 LUMO+31 LUMO+32 LUMO+33 LUMO+34 LUMO+35 LUMO+36 LUMO+37 LUMO+38 LUMO+39 LUMO+40 Energy(eV): 3.20 3.25 3.92 5.05 5.15 5.27 5.50 5.98 6.30 6.77 Symmetry: ag au ag ag au ag au au ag ag ============================================================================================ ATOM# 1Cu: 12.45 16.80 24.05 -0.55 1.87 2.32 0.20 1.27 8.53 2.00 s orbitals: 1.73 0.05 5.77 -1.14 -0.07 -0.60 -2.29 -0.15 0.53 1.01 p orbitals: 10.35 16.38 18.23 -1.10 -3.81 0.86 2.50 0.53 7.16 0.47 d orbitals: 0.37 0.38 0.05 1.69 5.76 2.06 -0.01 0.88 0.84 0.52 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 12.45 16.80 24.05 -0.55 1.87 2.32 0.20 1.27 8.53 2.00 s orbitals: 1.73 0.05 5.77 -1.14 -0.07 -0.60 -2.29 -0.15 0.53 1.01 p orbitals: 10.35 16.38 18.23 -1.10 -3.81 0.86 2.50 0.53 7.16 0.47 d orbitals: 0.37 0.38 0.05 1.69 5.76 2.06 -0.01 0.88 0.84 0.52 -------------------------------------------------------------------------------------------- ATOM# 3N : -0.55 -4.22 -2.22 -6.58 -0.53 -2.70 -5.85 -0.20 -11.11 0.52 s orbitals: 0.56 0.02 0.26 -3.84 -0.33 -1.53 -5.85 -0.24 -4.76 -0.24 p orbitals: -1.31 -4.34 -2.83 -2.80 -0.42 -1.31 -0.11 0.04 -6.43 0.66 d orbitals: 0.20 0.09 0.35 0.06 0.21 0.14 0.10 0.01 0.08 0.10 -------------------------------------------------------------------------------------------- ATOM# 4N : -0.55 -4.22 -2.22 -6.58 -0.53 -2.70 -5.85 -0.20 -11.11 0.52 s orbitals: 0.56 0.02 0.26 -3.84 -0.33 -1.53 -5.85 -0.24 -4.76 -0.24 p orbitals: -1.31 -4.34 -2.83 -2.80 -0.42 -1.31 -0.11 0.04 -6.43 0.66 d orbitals: 0.20 0.09 0.35 0.06 0.21 0.14 0.10 0.01 0.08 0.10 -------------------------------------------------------------------------------------------- ATOM# 5N : 3.09 0.19 1.13 -0.30 -2.03 -2.32 1.44 0.21 -5.61 0.55 s orbitals: -0.42 -0.58 0.13 -0.23 -0.76 -1.45 -0.73 -0.07 -2.91 0.07 p orbitals: 3.12 0.68 0.85 -0.49 -1.28 -1.00 1.10 0.24 -3.06 0.20 d orbitals: 0.38 0.10 0.15 0.42 0.00 0.13 1.07 0.05 0.37 0.28 -------------------------------------------------------------------------------------------- ATOM# 6N : 3.09 0.19 1.13 -0.30 -2.03 -2.32 1.44 0.21 -5.61 0.55 s orbitals: -0.42 -0.58 0.13 -0.23 -0.76 -1.45 -0.73 -0.07 -2.91 0.07 p orbitals: 3.12 0.68 0.85 -0.49 -1.28 -1.00 1.10 0.24 -3.06 0.20 d orbitals: 0.38 0.10 0.15 0.42 0.00 0.13 1.07 0.05 0.37 0.28 -------------------------------------------------------------------------------------------- ATOM# 7C : 14.41 8.83 1.54 5.39 4.51 7.05 3.92 0.50 5.29 0.08 s orbitals: -0.15 1.24 -0.03 1.38 -0.37 -0.20 1.68 0.08 1.74 -0.28 p orbitals: 14.16 7.38 1.44 3.99 4.82 7.16 2.25 0.43 3.46 0.35 d orbitals: 0.40 0.21 0.14 0.02 0.07 0.09 -0.01 0.00 0.09 0.01 -------------------------------------------------------------------------------------------- ATOM# 8C : 14.41 8.83 1.54 5.39 4.51 7.05 3.92 0.50 5.29 0.08 s orbitals: -0.15 1.24 -0.03 1.38 -0.37 -0.20 1.68 0.08 1.74 -0.28 p orbitals: 14.16 7.38 1.44 3.99 4.82 7.16 2.25 0.43 3.46 0.35 d orbitals: 0.40 0.21 0.14 0.02 0.07 0.09 -0.01 0.00 0.09 0.01 -------------------------------------------------------------------------------------------- ATOM# 9C : 6.73 5.06 2.71 18.04 5.95 10.17 23.52 0.88 23.65 2.73 s orbitals: 2.43 0.91 0.12 6.44 1.74 2.92 8.92 0.44 10.95 0.32 p orbitals: 4.09 4.11 2.36 11.53 4.15 7.17 14.50 0.43 12.44 2.36 d orbitals: 0.20 0.04 0.23 0.07 0.06 0.08 0.09 0.01 0.26 0.06 -------------------------------------------------------------------------------------------- ATOM# 10C : 6.73 5.06 2.71 18.04 5.95 10.17 23.52 0.88 23.65 2.73 s orbitals: 2.43 0.91 0.12 6.44 1.74 2.92 8.92 0.44 10.95 0.32 p orbitals: 4.09 4.11 2.36 11.53 4.15 7.17 14.50 0.43 12.44 2.36 d orbitals: 0.20 0.04 0.23 0.07 0.06 0.08 0.09 0.01 0.26 0.06 -------------------------------------------------------------------------------------------- ATOM# 11C : 1.54 4.46 1.24 5.44 1.22 2.31 13.21 0.02 2.70 2.88 s orbitals: -0.27 0.61 0.29 -1.80 0.76 0.58 -1.05 0.03 0.12 0.26 p orbitals: 1.51 3.75 0.85 7.06 0.46 1.70 13.78 -0.01 2.52 2.49 d orbitals: 0.30 0.09 0.10 0.18 0.00 0.03 0.48 0.01 0.06 0.14 -------------------------------------------------------------------------------------------- ATOM# 12C : 1.54 4.46 1.24 5.44 1.22 2.31 13.21 0.02 2.70 2.88 s orbitals: -0.27 0.61 0.29 -1.80 0.76 0.58 -1.05 0.03 0.12 0.26 p orbitals: 1.51 3.75 0.85 7.06 0.46 1.70 13.78 -0.01 2.52 2.49 d orbitals: 0.30 0.09 0.10 0.18 0.00 0.03 0.48 0.01 0.06 0.14 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.15 5.71 0.07 2.10 -0.03 1.27 0.61 0.02 2.03 -0.13 s orbitals: 0.15 5.71 0.07 2.10 -0.03 1.27 0.61 0.02 2.03 -0.13 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.15 5.71 0.07 2.10 -0.03 1.27 0.61 0.02 2.03 -0.13 s orbitals: 0.15 5.71 0.07 2.10 -0.03 1.27 0.61 0.02 2.03 -0.13 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.36 5.40 0.12 0.51 0.02 2.88 2.50 0.25 5.61 0.22 s orbitals: 0.36 5.40 0.12 0.51 0.02 2.88 2.50 0.25 5.61 0.22 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.36 5.40 0.12 0.51 0.02 2.88 2.50 0.25 5.61 0.22 s orbitals: 0.36 5.40 0.12 0.51 0.02 2.88 2.50 0.25 5.61 0.22 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.28 1.13 0.19 0.03 0.40 0.27 0.30 0.02 0.40 0.16 s orbitals: 0.28 1.13 0.19 0.03 0.40 0.27 0.30 0.02 0.40 0.16 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.28 1.13 0.19 0.03 0.40 0.27 0.30 0.02 0.40 0.16 s orbitals: 0.28 1.13 0.19 0.03 0.40 0.27 0.30 0.02 0.40 0.16 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.33 1.27 0.07 0.05 0.49 0.31 -0.04 0.00 -0.05 0.19 s orbitals: 0.33 1.27 0.07 0.05 0.49 0.31 -0.04 0.00 -0.05 0.19 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.33 1.27 0.07 0.05 0.49 0.31 -0.04 0.00 -0.05 0.19 s orbitals: 0.33 1.27 0.07 0.05 0.49 0.31 -0.04 0.00 -0.05 0.19 -------------------------------------------------------------------------------------------- ATOM# 21S : 2.72 1.57 17.18 22.69 37.65 26.23 8.85 43.22 17.16 34.89 s orbitals: -0.17 -1.08 -1.46 -0.15 -2.54 -0.10 -0.04 0.17 -0.26 0.20 p orbitals: 1.35 1.90 17.08 22.12 38.27 23.87 8.24 40.14 16.42 33.69 d orbitals: 1.54 0.75 1.57 0.71 1.93 2.47 0.65 2.90 1.00 1.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 2.72 1.57 17.18 22.69 37.65 26.23 8.85 43.22 17.16 34.89 s orbitals: -0.17 -1.08 -1.46 -0.15 -2.54 -0.10 -0.04 0.17 -0.26 0.20 p orbitals: 1.35 1.90 17.08 22.12 38.27 23.87 8.24 40.14 16.42 33.69 d orbitals: 1.54 0.75 1.57 0.71 1.93 2.47 0.65 2.90 1.00 1.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 1.77 0.24 -0.63 2.08 -0.07 1.36 0.57 1.39 1.00 1.58 s orbitals: -0.51 0.07 -0.62 0.09 -0.12 0.07 0.01 0.33 0.08 0.58 p orbitals: 2.15 0.15 -0.03 1.79 -0.01 1.10 0.54 0.63 0.89 0.55 d orbitals: 0.12 0.02 0.02 0.21 0.06 0.19 0.02 0.43 0.02 0.44 -------------------------------------------------------------------------------------------- ATOM# 24C : 1.77 0.24 -0.63 2.08 -0.07 1.36 0.57 1.39 1.00 1.58 s orbitals: -0.51 0.07 -0.62 0.09 -0.12 0.07 0.01 0.33 0.08 0.58 p orbitals: 2.15 0.15 -0.03 1.79 -0.01 1.10 0.54 0.63 0.89 0.55 d orbitals: 0.12 0.02 0.02 0.21 0.06 0.19 0.02 0.43 0.02 0.44 -------------------------------------------------------------------------------------------- ATOM# 25H : 6.08 1.73 3.31 0.37 0.42 0.14 0.22 2.51 0.04 0.90 s orbitals: 6.08 1.73 3.31 0.37 0.42 0.14 0.22 2.51 0.04 0.90 -------------------------------------------------------------------------------------------- ATOM# 26H : 6.08 1.73 3.31 0.37 0.42 0.14 0.22 2.51 0.04 0.90 s orbitals: 6.08 1.73 3.31 0.37 0.42 0.14 0.22 2.51 0.04 0.90 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.58 1.13 0.60 0.07 -0.02 0.64 0.23 -0.10 0.19 1.67 s orbitals: 0.58 1.13 0.60 0.07 -0.02 0.64 0.23 -0.10 0.19 1.67 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.58 1.13 0.60 0.07 -0.02 0.64 0.23 -0.10 0.19 1.67 s orbitals: 0.58 1.13 0.60 0.07 -0.02 0.64 0.23 -0.10 0.19 1.67 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.06 0.71 0.64 0.67 0.15 0.08 0.31 0.01 0.20 1.74 s orbitals: 0.06 0.71 0.64 0.67 0.15 0.08 0.31 0.01 0.20 1.74 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.06 0.71 0.64 0.67 0.15 0.08 0.31 0.01 0.20 1.74 s orbitals: 0.06 0.71 0.64 0.67 0.15 0.08 0.31 0.01 0.20 1.74 -------------------------------------------------------------------------------------------- Beta MO: 131 132 133 134 135 136 137 138 139 140 LUMO+41 LUMO+42 LUMO+43 LUMO+44 LUMO+45 LUMO+46 LUMO+47 LUMO+48 LUMO+49 LUMO+50 Energy(eV): 7.17 7.52 7.97 8.80 8.82 9.93 10.04 10.71 11.16 11.20 Symmetry: au au ag au ag au ag au ag au ============================================================================================ ATOM# 1Cu: 4.56 5.91 0.86 0.34 1.02 10.33 8.33 9.84 0.48 23.10 s orbitals: -2.20 -0.22 0.14 0.01 0.10 -0.02 -0.08 0.00 0.01 0.07 p orbitals: 6.19 5.30 0.20 0.38 0.31 0.59 0.03 1.34 0.06 20.60 d orbitals: 0.57 0.84 0.52 -0.04 0.62 9.76 8.37 8.50 0.41 2.44 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 4.56 5.91 0.86 0.34 1.02 10.33 8.33 9.84 0.48 23.10 s orbitals: -2.20 -0.22 0.14 0.01 0.10 -0.02 -0.08 0.00 0.01 0.07 p orbitals: 6.19 5.30 0.20 0.38 0.31 0.59 0.03 1.34 0.06 20.60 d orbitals: 0.57 0.84 0.52 -0.04 0.62 9.76 8.37 8.50 0.41 2.44 -------------------------------------------------------------------------------------------- ATOM# 3N : -7.67 -1.42 0.41 2.69 4.91 -0.05 0.74 0.27 -1.35 -6.20 s orbitals: -2.12 -1.10 0.07 -0.78 -0.96 0.02 0.06 0.02 0.00 1.18 p orbitals: -5.56 -0.33 0.32 3.11 5.38 -0.17 0.54 -0.18 -1.44 -8.00 d orbitals: 0.02 0.01 0.03 0.35 0.49 0.11 0.14 0.43 0.10 0.62 -------------------------------------------------------------------------------------------- ATOM# 4N : -7.67 -1.42 0.41 2.69 4.91 -0.05 0.74 0.27 -1.35 -6.20 s orbitals: -2.12 -1.10 0.07 -0.78 -0.96 0.02 0.06 0.02 0.00 1.18 p orbitals: -5.56 -0.33 0.32 3.11 5.38 -0.17 0.54 -0.18 -1.44 -8.00 d orbitals: 0.02 0.01 0.03 0.35 0.49 0.11 0.14 0.43 0.10 0.62 -------------------------------------------------------------------------------------------- ATOM# 5N : -5.02 -6.11 -6.46 0.04 0.20 0.20 1.25 -0.39 -0.29 -1.22 s orbitals: -1.91 -1.79 -1.76 -2.07 -1.23 -0.11 -0.13 0.04 0.00 -3.47 p orbitals: -3.50 -4.40 -4.73 1.61 0.98 0.08 0.89 -0.50 -0.38 1.22 d orbitals: 0.39 0.07 0.03 0.50 0.46 0.23 0.49 0.07 0.09 1.03 -------------------------------------------------------------------------------------------- ATOM# 6N : -5.02 -6.11 -6.46 0.04 0.20 0.20 1.25 -0.39 -0.29 -1.22 s orbitals: -1.91 -1.79 -1.76 -2.07 -1.23 -0.11 -0.13 0.04 0.00 -3.47 p orbitals: -3.50 -4.40 -4.73 1.61 0.98 0.08 0.89 -0.50 -0.38 1.22 d orbitals: 0.39 0.07 0.03 0.50 0.46 0.23 0.49 0.07 0.09 1.03 -------------------------------------------------------------------------------------------- ATOM# 7C : 3.75 8.67 0.82 12.99 14.92 1.63 4.12 7.64 9.78 5.57 s orbitals: 0.55 -1.38 0.54 12.34 10.86 0.64 1.13 0.19 -0.02 1.00 p orbitals: 3.12 9.83 0.11 0.38 3.77 0.81 2.53 7.37 9.76 4.13 d orbitals: 0.08 0.22 0.17 0.27 0.28 0.18 0.46 0.08 0.04 0.44 -------------------------------------------------------------------------------------------- ATOM# 8C : 3.75 8.67 0.82 12.99 14.92 1.63 4.12 7.64 9.78 5.57 s orbitals: 0.55 -1.38 0.54 12.34 10.86 0.64 1.13 0.19 -0.02 1.00 p orbitals: 3.12 9.83 0.11 0.38 3.77 0.81 2.53 7.37 9.76 4.13 d orbitals: 0.08 0.22 0.17 0.27 0.28 0.18 0.46 0.08 0.04 0.44 -------------------------------------------------------------------------------------------- ATOM# 9C : 18.56 22.05 16.84 1.79 2.75 3.26 2.51 18.54 26.85 7.52 s orbitals: 5.58 8.52 8.03 1.85 0.15 0.57 1.50 0.02 0.11 1.83 p orbitals: 12.59 12.98 8.12 -0.15 2.54 2.58 0.91 18.38 26.68 5.22 d orbitals: 0.40 0.55 0.69 0.10 0.06 0.12 0.11 0.14 0.06 0.47 -------------------------------------------------------------------------------------------- ATOM# 10C : 18.56 22.05 16.84 1.79 2.75 3.26 2.51 18.54 26.85 7.52 s orbitals: 5.58 8.52 8.03 1.85 0.15 0.57 1.50 0.02 0.11 1.83 p orbitals: 12.59 12.98 8.12 -0.15 2.54 2.58 0.91 18.38 26.68 5.22 d orbitals: 0.40 0.55 0.69 0.10 0.06 0.12 0.11 0.14 0.06 0.47 -------------------------------------------------------------------------------------------- ATOM# 11C : 3.29 10.73 15.53 14.24 12.94 0.45 1.68 3.21 12.65 2.52 s orbitals: 0.74 0.78 4.75 15.41 11.47 -0.02 0.50 -0.02 0.01 0.30 p orbitals: 2.34 9.74 10.40 -1.62 1.16 0.37 0.99 3.21 12.58 1.84 d orbitals: 0.21 0.22 0.39 0.45 0.32 0.11 0.19 0.02 0.06 0.38 -------------------------------------------------------------------------------------------- ATOM# 12C : 3.29 10.73 15.53 14.24 12.94 0.45 1.68 3.21 12.65 2.52 s orbitals: 0.74 0.78 4.75 15.41 11.47 -0.02 0.50 -0.02 0.01 0.30 p orbitals: 2.34 9.74 10.40 -1.62 1.16 0.37 0.99 3.21 12.58 1.84 d orbitals: 0.21 0.22 0.39 0.45 0.32 0.11 0.19 0.02 0.06 0.38 -------------------------------------------------------------------------------------------- ATOM# 13H : 1.89 0.00 0.54 5.12 4.77 0.43 0.50 0.14 0.00 1.55 s orbitals: 1.89 0.00 0.54 5.12 4.77 0.43 0.50 0.14 0.00 1.55 -------------------------------------------------------------------------------------------- ATOM# 14H : 1.89 0.00 0.54 5.12 4.77 0.43 0.50 0.14 0.00 1.55 s orbitals: 1.89 0.00 0.54 5.12 4.77 0.43 0.50 0.14 0.00 1.55 -------------------------------------------------------------------------------------------- ATOM# 15H : 3.50 2.05 1.66 0.41 0.05 0.26 0.13 0.00 0.03 1.61 s orbitals: 3.50 2.05 1.66 0.41 0.05 0.26 0.13 0.00 0.03 1.61 -------------------------------------------------------------------------------------------- ATOM# 16H : 3.50 2.05 1.66 0.41 0.05 0.26 0.13 0.00 0.03 1.61 s orbitals: 3.50 2.05 1.66 0.41 0.05 0.26 0.13 0.00 0.03 1.61 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.58 0.33 0.40 0.27 0.32 0.41 0.54 0.15 0.02 1.86 s orbitals: 0.58 0.33 0.40 0.27 0.32 0.41 0.54 0.15 0.02 1.86 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.58 0.33 0.40 0.27 0.32 0.41 0.54 0.15 0.02 1.86 s orbitals: 0.58 0.33 0.40 0.27 0.32 0.41 0.54 0.15 0.02 1.86 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.18 1.73 8.64 6.33 0.26 0.62 -0.02 0.00 0.65 s orbitals: 0.00 0.18 1.73 8.64 6.33 0.26 0.62 -0.02 0.00 0.65 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.18 1.73 8.64 6.33 0.26 0.62 -0.02 0.00 0.65 s orbitals: 0.00 0.18 1.73 8.64 6.33 0.26 0.62 -0.02 0.00 0.65 -------------------------------------------------------------------------------------------- ATOM# 21S : 26.33 7.01 16.66 3.34 1.48 10.74 12.61 4.23 0.63 11.63 s orbitals: 0.00 0.56 -0.01 0.29 0.08 0.04 0.76 -0.05 0.00 0.01 p orbitals: 24.13 6.03 16.42 2.45 0.41 -0.10 0.50 0.66 -0.02 9.59 d orbitals: 2.20 0.43 0.25 0.59 0.98 10.80 11.34 3.63 0.64 2.03 -------------------------------------------------------------------------------------------- ATOM# 22S : 26.33 7.01 16.66 3.34 1.48 10.74 12.61 4.23 0.63 11.63 s orbitals: 0.00 0.56 -0.01 0.29 0.08 0.04 0.76 -0.05 0.00 0.01 p orbitals: 24.13 6.03 16.42 2.45 0.41 -0.10 0.50 0.66 -0.02 9.59 d orbitals: 2.20 0.43 0.25 0.59 0.98 10.80 11.34 3.63 0.64 2.03 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.20 0.61 0.74 0.09 0.23 19.07 14.47 5.44 1.05 1.30 s orbitals: 0.00 0.08 0.02 0.00 0.01 0.00 0.07 0.03 0.01 0.00 p orbitals: 0.13 0.51 0.65 0.08 0.20 18.37 13.69 4.98 1.00 1.17 d orbitals: 0.07 0.02 0.07 0.00 0.03 0.70 0.70 0.43 0.05 0.12 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.20 0.61 0.74 0.09 0.23 19.07 14.47 5.44 1.05 1.30 s orbitals: 0.00 0.08 0.02 0.00 0.01 0.00 0.07 0.03 0.01 0.00 p orbitals: 0.13 0.51 0.65 0.08 0.20 18.37 13.69 4.98 1.00 1.17 d orbitals: 0.07 0.02 0.07 0.00 0.03 0.70 0.70 0.43 0.05 0.12 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 -0.03 0.00 -0.01 0.02 0.00 2.39 0.18 0.02 0.02 s orbitals: 0.00 -0.03 0.00 -0.01 0.02 0.00 2.39 0.18 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.00 -0.03 0.00 -0.01 0.02 0.00 2.39 0.18 0.02 0.02 s orbitals: 0.00 -0.03 0.00 -0.01 0.02 0.00 2.39 0.18 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.03 0.06 0.18 0.02 0.00 1.40 -0.01 0.58 0.08 0.12 s orbitals: 0.03 0.06 0.18 0.02 0.00 1.40 -0.01 0.58 0.08 0.12 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.03 0.06 0.18 0.02 0.00 1.40 -0.01 0.58 0.08 0.12 s orbitals: 0.03 0.06 0.18 0.02 0.00 1.40 -0.01 0.58 0.08 0.12 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 -0.04 0.07 0.04 0.04 1.61 0.14 0.20 0.05 -0.03 s orbitals: 0.00 -0.04 0.07 0.04 0.04 1.61 0.14 0.20 0.05 -0.03 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 -0.04 0.07 0.04 0.04 1.61 0.14 0.20 0.05 -0.03 s orbitals: 0.00 -0.04 0.07 0.04 0.04 1.61 0.14 0.20 0.05 -0.03 -------------------------------------------------------------------------------------------- Beta MO: 141 142 143 144 145 146 147 148 149 150 LUMO+51 LUMO+52 LUMO+53 LUMO+54 LUMO+55 LUMO+56 LUMO+57 LUMO+58 LUMO+59 LUMO+60 Energy(eV): 11.37 11.51 11.70 12.06 12.16 12.43 12.45 12.60 12.78 13.02 Symmetry: ag au au ag ag au ag au au ag ============================================================================================ ATOM# 1Cu: 2.01 6.22 5.18 2.67 0.81 11.29 0.52 1.06 7.05 0.60 s orbitals: 0.09 -0.60 -0.12 0.01 0.00 -0.37 0.10 0.04 -0.01 0.20 p orbitals: -0.15 4.95 1.64 1.45 0.07 10.95 0.17 0.48 3.26 -0.03 d orbitals: 2.06 1.87 3.66 1.20 0.74 0.71 0.25 0.53 3.80 0.43 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 2.01 6.22 5.18 2.67 0.81 11.29 0.52 1.06 7.05 0.60 s orbitals: 0.09 -0.60 -0.12 0.01 0.00 -0.37 0.10 0.04 -0.01 0.20 p orbitals: -0.15 4.95 1.64 1.45 0.07 10.95 0.17 0.48 3.26 -0.03 d orbitals: 2.06 1.87 3.66 1.20 0.74 0.71 0.25 0.53 3.80 0.43 -------------------------------------------------------------------------------------------- ATOM# 3N : -2.81 -0.88 0.21 1.17 1.43 1.80 0.05 -0.20 -0.48 0.74 s orbitals: -0.72 -0.84 -0.06 -0.02 -0.21 0.21 0.02 -0.03 0.11 -0.51 p orbitals: -2.35 -0.40 0.18 1.05 1.35 1.54 -0.02 -0.29 -0.72 0.97 d orbitals: 0.26 0.36 0.09 0.13 0.29 0.05 0.05 0.12 0.13 0.28 -------------------------------------------------------------------------------------------- ATOM# 4N : -2.81 -0.88 0.21 1.17 1.43 1.80 0.05 -0.20 -0.48 0.74 s orbitals: -0.72 -0.84 -0.06 -0.02 -0.21 0.21 0.02 -0.03 0.11 -0.51 p orbitals: -2.35 -0.40 0.18 1.05 1.35 1.54 -0.02 -0.29 -0.72 0.97 d orbitals: 0.26 0.36 0.09 0.13 0.29 0.05 0.05 0.12 0.13 0.28 -------------------------------------------------------------------------------------------- ATOM# 5N : -3.47 -1.18 0.19 -0.06 0.12 0.07 -0.10 0.02 -0.04 2.67 s orbitals: -2.65 0.50 -0.17 -0.84 -3.10 -2.79 -0.26 -0.21 -0.75 0.13 p orbitals: -1.48 -1.92 0.27 0.29 0.67 0.85 0.03 0.14 0.17 2.19 d orbitals: 0.66 0.25 0.09 0.48 2.55 2.01 0.12 0.09 0.54 0.35 -------------------------------------------------------------------------------------------- ATOM# 6N : -3.47 -1.18 0.19 -0.06 0.12 0.07 -0.10 0.02 -0.04 2.67 s orbitals: -2.65 0.50 -0.17 -0.84 -3.10 -2.79 -0.26 -0.21 -0.75 0.13 p orbitals: -1.48 -1.92 0.27 0.29 0.67 0.85 0.03 0.14 0.17 2.19 d orbitals: 0.66 0.25 0.09 0.48 2.55 2.01 0.12 0.09 0.54 0.35 -------------------------------------------------------------------------------------------- ATOM# 7C : 18.62 12.01 6.77 0.39 1.52 1.53 10.98 7.66 3.67 5.08 s orbitals: 4.90 1.24 0.72 0.04 -0.15 0.68 0.00 0.18 3.03 -0.53 p orbitals: 12.64 9.77 5.85 0.25 1.14 0.61 10.75 7.27 0.24 5.38 d orbitals: 1.08 1.00 0.20 0.10 0.52 0.24 0.23 0.21 0.40 0.23 -------------------------------------------------------------------------------------------- ATOM# 8C : 18.62 12.01 6.77 0.39 1.52 1.53 10.98 7.66 3.67 5.08 s orbitals: 4.90 1.24 0.72 0.04 -0.15 0.68 0.00 0.18 3.03 -0.53 p orbitals: 12.64 9.77 5.85 0.25 1.14 0.61 10.75 7.27 0.24 5.38 d orbitals: 1.08 1.00 0.20 0.10 0.52 0.24 0.23 0.21 0.40 0.23 -------------------------------------------------------------------------------------------- ATOM# 9C : 13.48 9.06 4.53 1.65 8.76 11.41 19.32 18.61 3.10 4.86 s orbitals: 6.69 4.36 0.68 0.36 1.03 2.26 0.10 0.10 0.87 1.24 p orbitals: 6.64 4.61 3.80 1.22 7.42 9.03 19.00 18.26 2.16 3.51 d orbitals: 0.15 0.10 0.05 0.06 0.30 0.11 0.23 0.25 0.07 0.11 -------------------------------------------------------------------------------------------- ATOM# 10C : 13.48 9.06 4.53 1.65 8.76 11.41 19.32 18.61 3.10 4.86 s orbitals: 6.69 4.36 0.68 0.36 1.03 2.26 0.10 0.10 0.87 1.24 p orbitals: 6.64 4.61 3.80 1.22 7.42 9.03 19.00 18.26 2.16 3.51 d orbitals: 0.15 0.10 0.05 0.06 0.30 0.11 0.23 0.25 0.07 0.11 -------------------------------------------------------------------------------------------- ATOM# 11C : 6.21 16.64 15.33 6.01 21.44 8.65 11.01 12.67 7.48 5.06 s orbitals: 1.37 0.17 0.18 0.46 1.38 3.39 0.05 0.46 -0.17 3.05 p orbitals: 4.19 16.09 14.98 5.47 19.75 5.06 10.74 11.94 7.55 1.31 d orbitals: 0.65 0.38 0.17 0.08 0.31 0.20 0.21 0.28 0.10 0.70 -------------------------------------------------------------------------------------------- ATOM# 12C : 6.21 16.64 15.33 6.01 21.44 8.65 11.01 12.67 7.48 5.06 s orbitals: 1.37 0.17 0.18 0.46 1.38 3.39 0.05 0.46 -0.17 3.05 p orbitals: 4.19 16.09 14.98 5.47 19.75 5.06 10.74 11.94 7.55 1.31 d orbitals: 0.65 0.38 0.17 0.08 0.31 0.20 0.21 0.28 0.10 0.70 -------------------------------------------------------------------------------------------- ATOM# 13H : 3.43 1.71 0.52 0.00 0.05 0.33 0.02 0.01 1.91 0.07 s orbitals: 3.43 1.71 0.52 0.00 0.05 0.33 0.02 0.01 1.91 0.07 -------------------------------------------------------------------------------------------- ATOM# 14H : 3.43 1.71 0.52 0.00 0.05 0.33 0.02 0.01 1.91 0.07 s orbitals: 3.43 1.71 0.52 0.00 0.05 0.33 0.02 0.01 1.91 0.07 -------------------------------------------------------------------------------------------- ATOM# 15H : 1.64 1.40 0.27 0.04 0.45 0.00 0.01 0.15 -0.03 0.10 s orbitals: 1.64 1.40 0.27 0.04 0.45 0.00 0.01 0.15 -0.03 0.10 -------------------------------------------------------------------------------------------- ATOM# 16H : 1.64 1.40 0.27 0.04 0.45 0.00 0.01 0.15 -0.03 0.10 s orbitals: 1.64 1.40 0.27 0.04 0.45 0.00 0.01 0.15 -0.03 0.10 -------------------------------------------------------------------------------------------- ATOM# 17H : -0.24 0.52 -0.03 1.36 8.77 5.96 0.07 0.02 1.71 0.01 s orbitals: -0.24 0.52 -0.03 1.36 8.77 5.96 0.07 0.02 1.71 0.01 -------------------------------------------------------------------------------------------- ATOM# 18H : -0.24 0.52 -0.03 1.36 8.77 5.96 0.07 0.02 1.71 0.01 s orbitals: -0.24 0.52 -0.03 1.36 8.77 5.96 0.07 0.02 1.71 0.01 -------------------------------------------------------------------------------------------- ATOM# 19H : 1.08 0.71 0.22 0.15 0.39 0.42 0.00 0.45 0.20 4.12 s orbitals: 1.08 0.71 0.22 0.15 0.39 0.42 0.00 0.45 0.20 4.12 -------------------------------------------------------------------------------------------- ATOM# 20H : 1.08 0.71 0.22 0.15 0.39 0.42 0.00 0.45 0.20 4.12 s orbitals: 1.08 0.71 0.22 0.15 0.39 0.42 0.00 0.45 0.20 4.12 -------------------------------------------------------------------------------------------- ATOM# 21S : 5.26 3.05 4.32 8.89 2.64 5.01 1.24 1.72 12.22 5.00 s orbitals: 0.35 -0.05 -0.15 0.05 0.24 -0.35 0.53 -0.30 -0.16 -0.73 p orbitals: 1.29 1.22 -0.05 -0.68 0.44 2.41 -0.18 0.82 6.44 3.40 d orbitals: 3.61 1.88 4.52 9.52 1.97 2.95 0.89 1.19 5.94 2.33 -------------------------------------------------------------------------------------------- ATOM# 22S : 5.26 3.05 4.32 8.89 2.64 5.01 1.24 1.72 12.22 5.00 s orbitals: 0.35 -0.05 -0.15 0.05 0.24 -0.35 0.53 -0.30 -0.16 -0.73 p orbitals: 1.29 1.22 -0.05 -0.68 0.44 2.41 -0.18 0.82 6.44 3.40 d orbitals: 3.61 1.88 4.52 9.52 1.97 2.95 0.89 1.19 5.94 2.33 -------------------------------------------------------------------------------------------- ATOM# 23C : 3.91 0.55 11.54 25.33 3.25 3.58 6.72 7.80 13.37 22.82 s orbitals: 0.01 0.04 0.09 0.00 -0.01 -0.06 0.06 0.04 -0.38 0.15 p orbitals: 3.78 0.45 10.86 23.99 3.09 3.53 6.41 7.52 13.41 22.12 d orbitals: 0.12 0.06 0.60 1.34 0.16 0.11 0.24 0.24 0.34 0.55 -------------------------------------------------------------------------------------------- ATOM# 24C : 3.91 0.55 11.54 25.33 3.25 3.58 6.72 7.80 13.37 22.82 s orbitals: 0.01 0.04 0.09 0.00 -0.01 -0.06 0.06 0.04 -0.38 0.15 p orbitals: 3.78 0.45 10.86 23.99 3.09 3.53 6.41 7.52 13.41 22.12 d orbitals: 0.12 0.06 0.60 1.34 0.16 0.11 0.24 0.24 0.34 0.55 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.95 0.09 0.26 0.01 0.02 0.02 -0.19 0.02 0.16 -0.50 s orbitals: 0.95 0.09 0.26 0.01 0.02 0.02 -0.19 0.02 0.16 -0.50 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.95 0.09 0.26 0.01 0.02 0.02 -0.19 0.02 0.16 -0.50 s orbitals: 0.95 0.09 0.26 0.01 0.02 0.02 -0.19 0.02 0.16 -0.50 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.01 0.09 0.20 1.16 0.25 -0.01 0.08 -0.03 -0.22 -0.28 s orbitals: 0.01 0.09 0.20 1.16 0.25 -0.01 0.08 -0.03 -0.22 -0.28 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.01 0.09 0.20 1.16 0.25 -0.01 0.08 -0.03 -0.22 -0.28 s orbitals: 0.01 0.09 0.20 1.16 0.25 -0.01 0.08 -0.03 -0.22 -0.28 -------------------------------------------------------------------------------------------- ATOM# 29H : -0.08 0.01 0.48 1.23 0.12 -0.07 0.29 0.05 -0.08 -0.35 s orbitals: -0.08 0.01 0.48 1.23 0.12 -0.07 0.29 0.05 -0.08 -0.35 -------------------------------------------------------------------------------------------- ATOM# 30H : -0.08 0.01 0.48 1.23 0.12 -0.07 0.29 0.05 -0.08 -0.35 s orbitals: -0.08 0.01 0.48 1.23 0.12 -0.07 0.29 0.05 -0.08 -0.35 -------------------------------------------------------------------------------------------- Beta MO: 151 152 153 154 155 156 157 158 159 160 LUMO+61 LUMO+62 LUMO+63 LUMO+64 LUMO+65 LUMO+66 LUMO+67 LUMO+68 LUMO+69 LUMO+70 Energy(eV): 13.13 13.20 13.44 13.64 13.83 13.89 14.15 14.59 14.70 14.76 Symmetry: ag au au ag au ag au au ag au ============================================================================================ ATOM# 1Cu: 0.70 0.82 9.05 1.42 3.98 1.05 7.41 4.89 5.27 14.61 s orbitals: 0.18 -0.02 0.02 0.13 0.14 -0.02 0.05 -0.05 -0.32 -0.15 p orbitals: 0.10 0.30 1.59 -0.05 0.32 0.39 2.04 0.18 0.67 0.53 d orbitals: 0.42 0.55 7.44 1.33 3.52 0.67 5.32 4.76 4.92 14.23 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.70 0.82 9.05 1.42 3.98 1.05 7.41 4.89 5.27 14.61 s orbitals: 0.18 -0.02 0.02 0.13 0.14 -0.02 0.05 -0.05 -0.32 -0.15 p orbitals: 0.10 0.30 1.59 -0.05 0.32 0.39 2.04 0.18 0.67 0.53 d orbitals: 0.42 0.55 7.44 1.33 3.52 0.67 5.32 4.76 4.92 14.23 -------------------------------------------------------------------------------------------- ATOM# 3N : 1.15 2.20 1.09 1.34 -3.32 -0.67 -0.53 -1.56 -0.46 0.34 s orbitals: 0.23 -0.05 -0.01 -2.16 -2.02 -0.02 -0.01 -0.61 0.57 -2.73 p orbitals: 0.76 2.15 0.81 1.35 -3.18 -0.90 -0.59 -1.58 -1.71 2.23 d orbitals: 0.16 0.10 0.30 2.15 1.88 0.25 0.07 0.63 0.68 0.84 -------------------------------------------------------------------------------------------- ATOM# 4N : 1.15 2.20 1.09 1.34 -3.32 -0.67 -0.53 -1.56 -0.46 0.34 s orbitals: 0.23 -0.05 -0.01 -2.16 -2.02 -0.02 -0.01 -0.61 0.57 -2.73 p orbitals: 0.76 2.15 0.81 1.35 -3.18 -0.90 -0.59 -1.58 -1.71 2.23 d orbitals: 0.16 0.10 0.30 2.15 1.88 0.25 0.07 0.63 0.68 0.84 -------------------------------------------------------------------------------------------- ATOM# 5N : 2.15 5.05 1.24 -3.31 -5.10 1.40 0.78 1.02 1.33 2.43 s orbitals: -0.21 -0.09 0.02 -1.75 -2.78 -0.30 0.00 0.12 -0.15 -0.01 p orbitals: 1.38 4.18 1.09 -2.57 -3.67 1.44 0.70 0.83 1.46 2.22 d orbitals: 0.98 0.96 0.13 1.01 1.36 0.26 0.07 0.07 0.02 0.22 -------------------------------------------------------------------------------------------- ATOM# 6N : 2.15 5.05 1.24 -3.31 -5.10 1.40 0.78 1.02 1.33 2.43 s orbitals: -0.21 -0.09 0.02 -1.75 -2.78 -0.30 0.00 0.12 -0.15 -0.01 p orbitals: 1.38 4.18 1.09 -2.57 -3.67 1.44 0.70 0.83 1.46 2.22 d orbitals: 0.98 0.96 0.13 1.01 1.36 0.26 0.07 0.07 0.02 0.22 -------------------------------------------------------------------------------------------- ATOM# 7C : 3.81 5.40 10.68 6.48 8.57 25.60 10.56 14.26 6.38 9.73 s orbitals: 0.13 -0.10 0.39 1.88 1.05 0.45 0.52 6.95 4.34 0.40 p orbitals: 3.31 5.10 10.19 3.99 6.75 24.96 10.00 6.62 1.78 9.05 d orbitals: 0.38 0.40 0.10 0.61 0.77 0.20 0.04 0.68 0.26 0.28 -------------------------------------------------------------------------------------------- ATOM# 8C : 3.81 5.40 10.68 6.48 8.57 25.60 10.56 14.26 6.38 9.73 s orbitals: 0.13 -0.10 0.39 1.88 1.05 0.45 0.52 6.95 4.34 0.40 p orbitals: 3.31 5.10 10.19 3.99 6.75 24.96 10.00 6.62 1.78 9.05 d orbitals: 0.38 0.40 0.10 0.61 0.77 0.20 0.04 0.68 0.26 0.28 -------------------------------------------------------------------------------------------- ATOM# 9C : 14.81 13.01 2.57 21.20 27.66 2.11 1.72 5.17 7.99 9.39 s orbitals: 3.51 5.64 0.22 1.82 2.23 1.03 0.62 1.22 5.21 3.36 p orbitals: 10.75 6.50 2.21 18.18 24.61 1.04 1.01 3.40 2.27 5.85 d orbitals: 0.55 0.87 0.14 1.20 0.83 0.04 0.09 0.54 0.51 0.19 -------------------------------------------------------------------------------------------- ATOM# 10C : 14.81 13.01 2.57 21.20 27.66 2.11 1.72 5.17 7.99 9.39 s orbitals: 3.51 5.64 0.22 1.82 2.23 1.03 0.62 1.22 5.21 3.36 p orbitals: 10.75 6.50 2.21 18.18 24.61 1.04 1.01 3.40 2.27 5.85 d orbitals: 0.55 0.87 0.14 1.20 0.83 0.04 0.09 0.54 0.51 0.19 -------------------------------------------------------------------------------------------- ATOM# 11C : 6.90 8.41 6.39 13.32 11.58 16.81 7.25 3.87 1.83 1.31 s orbitals: 5.79 8.08 0.87 2.52 2.00 -0.07 -0.14 0.62 -0.49 -0.49 p orbitals: -0.17 -1.32 5.39 9.98 8.63 16.76 7.33 3.20 2.23 1.71 d orbitals: 1.28 1.65 0.13 0.82 0.95 0.12 0.06 0.05 0.09 0.09 -------------------------------------------------------------------------------------------- ATOM# 12C : 6.90 8.41 6.39 13.32 11.58 16.81 7.25 3.87 1.83 1.31 s orbitals: 5.79 8.08 0.87 2.52 2.00 -0.07 -0.14 0.62 -0.49 -0.49 p orbitals: -0.17 -1.32 5.39 9.98 8.63 16.76 7.33 3.20 2.23 1.71 d orbitals: 1.28 1.65 0.13 0.82 0.95 0.12 0.06 0.05 0.09 0.09 -------------------------------------------------------------------------------------------- ATOM# 13H : -0.38 -0.61 0.19 2.75 1.41 0.69 0.30 3.14 1.45 0.00 s orbitals: -0.38 -0.61 0.19 2.75 1.41 0.69 0.30 3.14 1.45 0.00 -------------------------------------------------------------------------------------------- ATOM# 14H : -0.38 -0.61 0.19 2.75 1.41 0.69 0.30 3.14 1.45 0.00 s orbitals: -0.38 -0.61 0.19 2.75 1.41 0.69 0.30 3.14 1.45 0.00 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.89 2.82 0.65 2.99 0.02 0.03 0.37 1.87 2.87 0.67 s orbitals: 0.89 2.82 0.65 2.99 0.02 0.03 0.37 1.87 2.87 0.67 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.89 2.82 0.65 2.99 0.02 0.03 0.37 1.87 2.87 0.67 s orbitals: 0.89 2.82 0.65 2.99 0.02 0.03 0.37 1.87 2.87 0.67 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.03 0.00 0.09 0.91 1.18 0.03 0.06 0.09 0.02 0.05 s orbitals: 0.03 0.00 0.09 0.91 1.18 0.03 0.06 0.09 0.02 0.05 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.03 0.00 0.09 0.91 1.18 0.03 0.06 0.09 0.02 0.05 s orbitals: 0.03 0.00 0.09 0.91 1.18 0.03 0.06 0.09 0.02 0.05 -------------------------------------------------------------------------------------------- ATOM# 19H : 7.95 9.97 0.60 -0.23 0.17 0.02 0.02 -0.03 -0.24 -0.11 s orbitals: 7.95 9.97 0.60 -0.23 0.17 0.02 0.02 -0.03 -0.24 -0.11 -------------------------------------------------------------------------------------------- ATOM# 20H : 7.95 9.97 0.60 -0.23 0.17 0.02 0.02 -0.03 -0.24 -0.11 s orbitals: 7.95 9.97 0.60 -0.23 0.17 0.02 0.02 -0.03 -0.24 -0.11 -------------------------------------------------------------------------------------------- ATOM# 21S : 2.59 0.73 11.23 2.85 3.11 1.04 10.23 9.92 22.79 11.43 s orbitals: 1.02 0.00 0.11 1.34 0.42 0.01 0.40 6.07 8.52 0.33 p orbitals: 1.33 0.35 1.27 0.42 0.66 0.60 0.44 0.57 3.91 0.79 d orbitals: 0.23 0.38 9.85 1.10 2.03 0.42 9.39 3.27 10.35 10.30 -------------------------------------------------------------------------------------------- ATOM# 22S : 2.59 0.73 11.23 2.85 3.11 1.04 10.23 9.92 22.79 11.43 s orbitals: 1.02 0.00 0.11 1.34 0.42 0.01 0.40 6.07 8.52 0.33 p orbitals: 1.33 0.35 1.27 0.42 0.66 0.60 0.44 0.57 3.91 0.79 d orbitals: 0.23 0.38 9.85 1.10 2.03 0.42 9.39 3.27 10.35 10.30 -------------------------------------------------------------------------------------------- ATOM# 23C : 10.01 2.25 6.03 0.32 0.76 1.91 12.17 7.90 1.06 0.08 s orbitals: -0.02 0.03 0.18 -0.03 -0.01 0.01 0.12 -0.19 -0.20 0.00 p orbitals: 9.84 2.17 5.68 0.35 0.73 1.81 11.68 7.68 1.15 0.07 d orbitals: 0.20 0.05 0.17 0.01 0.04 0.09 0.37 0.40 0.11 0.01 -------------------------------------------------------------------------------------------- ATOM# 24C : 10.01 2.25 6.03 0.32 0.76 1.91 12.17 7.90 1.06 0.08 s orbitals: -0.02 0.03 0.18 -0.03 -0.01 0.01 0.12 -0.19 -0.20 0.00 p orbitals: 9.84 2.17 5.68 0.35 0.73 1.81 11.68 7.68 1.15 0.07 d orbitals: 0.20 0.05 0.17 0.01 0.04 0.09 0.37 0.40 0.11 0.01 -------------------------------------------------------------------------------------------- ATOM# 25H : -0.46 -0.01 0.14 -0.09 -0.03 0.00 -0.39 -0.54 -0.13 0.00 s orbitals: -0.46 -0.01 0.14 -0.09 -0.03 0.00 -0.39 -0.54 -0.13 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : -0.46 -0.01 0.14 -0.09 -0.03 0.00 -0.39 -0.54 -0.13 0.00 s orbitals: -0.46 -0.01 0.14 -0.09 -0.03 0.00 -0.39 -0.54 -0.13 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : -0.08 -0.04 0.09 0.02 0.02 0.09 0.05 -0.03 -0.04 0.00 s orbitals: -0.08 -0.04 0.09 0.02 0.02 0.09 0.05 -0.03 -0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 28H : -0.08 -0.04 0.09 0.02 0.02 0.09 0.05 -0.03 -0.04 0.00 s orbitals: -0.08 -0.04 0.09 0.02 0.02 0.09 0.05 -0.03 -0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 29H : -0.07 0.01 -0.04 0.01 -0.02 -0.11 0.00 0.03 -0.12 0.06 s orbitals: -0.07 0.01 -0.04 0.01 -0.02 -0.11 0.00 0.03 -0.12 0.06 -------------------------------------------------------------------------------------------- ATOM# 30H : -0.07 0.01 -0.04 0.01 -0.02 -0.11 0.00 0.03 -0.12 0.06 s orbitals: -0.07 0.01 -0.04 0.01 -0.02 -0.11 0.00 0.03 -0.12 0.06 -------------------------------------------------------------------------------------------- Beta MO: 161 162 163 164 165 166 167 168 169 170 LUMO+71 LUMO+72 LUMO+73 LUMO+74 LUMO+75 LUMO+76 LUMO+77 LUMO+78 LUMO+79 LUMO+80 Energy(eV): 14.96 15.79 15.96 17.19 17.25 17.36 17.68 17.79 18.30 18.42 Symmetry: ag au ag ag au au ag ag au ag ============================================================================================ ATOM# 1Cu: 4.90 10.21 3.47 1.64 0.88 11.34 5.74 6.53 3.99 11.62 s orbitals: -0.56 -0.02 -0.38 -0.03 -0.11 0.00 -0.64 0.10 0.01 -0.06 p orbitals: 0.83 -0.63 0.17 0.07 0.19 0.87 -0.19 0.38 0.41 0.13 d orbitals: 4.63 10.85 3.68 1.60 0.79 10.47 6.57 6.05 3.57 11.55 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 4.90 10.21 3.47 1.64 0.88 11.34 5.74 6.53 3.99 11.62 s orbitals: -0.56 -0.02 -0.38 -0.03 -0.11 0.00 -0.64 0.10 0.01 -0.06 p orbitals: 0.83 -0.63 0.17 0.07 0.19 0.87 -0.19 0.38 0.41 0.13 d orbitals: 4.63 10.85 3.68 1.60 0.79 10.47 6.57 6.05 3.57 11.55 -------------------------------------------------------------------------------------------- ATOM# 3N : -3.31 1.62 0.16 0.43 0.07 1.76 0.45 3.63 3.80 4.90 s orbitals: -0.01 -0.03 -5.59 0.01 -0.75 -1.64 -0.05 -0.27 -0.13 -1.07 p orbitals: -3.95 1.17 4.88 0.26 0.51 2.49 0.34 3.53 3.77 4.98 d orbitals: 0.65 0.49 0.87 0.16 0.31 0.91 0.16 0.37 0.16 0.99 -------------------------------------------------------------------------------------------- ATOM# 4N : -3.31 1.62 0.16 0.43 0.07 1.76 0.45 3.63 3.80 4.90 s orbitals: -0.01 -0.03 -5.59 0.01 -0.75 -1.64 -0.05 -0.27 -0.13 -1.07 p orbitals: -3.95 1.17 4.88 0.26 0.51 2.49 0.34 3.53 3.77 4.98 d orbitals: 0.65 0.49 0.87 0.16 0.31 0.91 0.16 0.37 0.16 0.99 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.72 0.26 1.98 43.52 40.59 5.94 1.62 4.70 2.77 1.41 s orbitals: 0.05 0.01 -0.21 0.00 -0.03 -0.60 -0.02 0.11 -0.04 -0.34 p orbitals: 0.57 0.22 1.09 43.31 40.22 5.85 1.55 4.24 2.53 1.42 d orbitals: 0.10 0.03 1.10 0.21 0.40 0.69 0.10 0.34 0.29 0.34 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.72 0.26 1.98 43.52 40.59 5.94 1.62 4.70 2.77 1.41 s orbitals: 0.05 0.01 -0.21 0.00 -0.03 -0.60 -0.02 0.11 -0.04 -0.34 p orbitals: 0.57 0.22 1.09 43.31 40.22 5.85 1.55 4.24 2.53 1.42 d orbitals: 0.10 0.03 1.10 0.21 0.40 0.69 0.10 0.34 0.29 0.34 -------------------------------------------------------------------------------------------- ATOM# 7C : 12.77 5.83 15.36 0.80 1.43 -0.04 0.60 1.83 6.44 3.36 s orbitals: 6.70 1.82 1.22 0.00 0.16 -0.19 0.01 -0.30 -0.08 -1.86 p orbitals: 5.27 3.66 13.73 0.72 1.18 -0.13 0.57 1.60 5.57 4.64 d orbitals: 0.80 0.35 0.41 0.07 0.09 0.28 0.02 0.53 0.95 0.58 -------------------------------------------------------------------------------------------- ATOM# 8C : 12.77 5.83 15.36 0.80 1.43 -0.04 0.60 1.83 6.44 3.36 s orbitals: 6.70 1.82 1.22 0.00 0.16 -0.19 0.01 -0.30 -0.08 -1.86 p orbitals: 5.27 3.66 13.73 0.72 1.18 -0.13 0.57 1.60 5.57 4.64 d orbitals: 0.80 0.35 0.41 0.07 0.09 0.28 0.02 0.53 0.95 0.58 -------------------------------------------------------------------------------------------- ATOM# 9C : 7.42 2.50 12.60 0.00 1.25 0.91 0.88 12.60 12.93 -0.56 s orbitals: 0.57 0.69 3.22 0.00 0.25 0.00 -0.01 -0.84 -0.76 0.09 p orbitals: 6.45 1.60 8.80 0.04 0.77 0.08 0.69 12.45 13.25 -1.19 d orbitals: 0.39 0.21 0.58 -0.03 0.22 0.82 0.20 0.99 0.44 0.54 -------------------------------------------------------------------------------------------- ATOM# 10C : 7.42 2.50 12.60 0.00 1.25 0.91 0.88 12.60 12.93 -0.56 s orbitals: 0.57 0.69 3.22 0.00 0.25 0.00 -0.01 -0.84 -0.76 0.09 p orbitals: 6.45 1.60 8.80 0.04 0.77 0.08 0.69 12.45 13.25 -1.19 d orbitals: 0.39 0.21 0.58 -0.03 0.22 0.82 0.20 0.99 0.44 0.54 -------------------------------------------------------------------------------------------- ATOM# 11C : 2.20 1.49 1.44 0.62 1.23 10.27 1.13 5.30 2.39 12.56 s orbitals: 1.41 0.16 -0.84 0.00 0.10 2.14 0.11 0.42 -0.01 1.50 p orbitals: 0.80 1.29 1.57 0.65 1.09 8.00 1.01 4.65 1.95 11.01 d orbitals: 0.00 0.04 0.71 -0.03 0.03 0.13 0.02 0.22 0.46 0.05 -------------------------------------------------------------------------------------------- ATOM# 12C : 2.20 1.49 1.44 0.62 1.23 10.27 1.13 5.30 2.39 12.56 s orbitals: 1.41 0.16 -0.84 0.00 0.10 2.14 0.11 0.42 -0.01 1.50 p orbitals: 0.80 1.29 1.57 0.65 1.09 8.00 1.01 4.65 1.95 11.01 d orbitals: 0.00 0.04 0.71 -0.03 0.03 0.13 0.02 0.22 0.46 0.05 -------------------------------------------------------------------------------------------- ATOM# 13H : 2.80 2.00 0.47 0.00 0.18 0.81 0.01 1.67 2.73 0.77 s orbitals: 2.80 2.00 0.47 0.00 0.18 0.81 0.01 1.67 2.73 0.77 -------------------------------------------------------------------------------------------- ATOM# 14H : 2.80 2.00 0.47 0.00 0.18 0.81 0.01 1.67 2.73 0.77 s orbitals: 2.80 2.00 0.47 0.00 0.18 0.81 0.01 1.67 2.73 0.77 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.16 1.16 1.74 -0.03 1.23 2.94 0.65 1.91 -0.80 2.14 s orbitals: 0.16 1.16 1.74 -0.03 1.23 2.94 0.65 1.91 -0.80 2.14 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.16 1.16 1.74 -0.03 1.23 2.94 0.65 1.91 -0.80 2.14 s orbitals: 0.16 1.16 1.74 -0.03 1.23 2.94 0.65 1.91 -0.80 2.14 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.21 0.02 1.31 0.00 0.10 0.14 0.08 0.27 0.77 0.13 s orbitals: 0.21 0.02 1.31 0.00 0.10 0.14 0.08 0.27 0.77 0.13 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.21 0.02 1.31 0.00 0.10 0.14 0.08 0.27 0.77 0.13 s orbitals: 0.21 0.02 1.31 0.00 0.10 0.14 0.08 0.27 0.77 0.13 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.20 -0.01 0.31 0.01 -0.06 -0.61 0.00 0.47 0.72 -1.06 s orbitals: 0.20 -0.01 0.31 0.01 -0.06 -0.61 0.00 0.47 0.72 -1.06 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.20 -0.01 0.31 0.01 -0.06 -0.61 0.00 0.47 0.72 -1.06 s orbitals: 0.20 -0.01 0.31 0.01 -0.06 -0.61 0.00 0.47 0.72 -1.06 -------------------------------------------------------------------------------------------- ATOM# 21S : 20.89 8.78 7.83 0.68 2.60 7.38 12.45 7.99 10.82 9.70 s orbitals: 7.19 4.54 0.80 0.11 0.00 0.07 4.12 0.39 2.41 0.01 p orbitals: 3.83 -0.74 2.61 0.10 -0.03 0.14 -0.91 0.06 0.68 0.56 d orbitals: 9.87 4.98 4.42 0.46 2.63 7.17 9.24 7.55 7.73 9.13 -------------------------------------------------------------------------------------------- ATOM# 22S : 20.89 8.78 7.83 0.68 2.60 7.38 12.45 7.99 10.82 9.70 s orbitals: 7.19 4.54 0.80 0.11 0.00 0.07 4.12 0.39 2.41 0.01 p orbitals: 3.83 -0.74 2.61 0.10 -0.03 0.14 -0.91 0.06 0.68 0.56 d orbitals: 9.87 4.98 4.42 0.46 2.63 7.17 9.24 7.55 7.73 9.13 -------------------------------------------------------------------------------------------- ATOM# 23C : 1.24 17.88 2.62 2.36 0.61 10.61 31.30 3.76 3.01 5.81 s orbitals: -0.10 0.01 0.36 0.01 0.00 0.00 0.12 0.04 -0.02 0.03 p orbitals: 1.20 17.21 2.07 2.18 0.49 9.80 29.62 3.61 2.67 5.45 d orbitals: 0.13 0.66 0.19 0.17 0.12 0.81 1.56 0.11 0.36 0.33 -------------------------------------------------------------------------------------------- ATOM# 24C : 1.24 17.88 2.62 2.36 0.61 10.61 31.30 3.76 3.01 5.81 s orbitals: -0.10 0.01 0.36 0.01 0.00 0.00 0.12 0.04 -0.02 0.03 p orbitals: 1.20 17.21 2.07 2.18 0.49 9.80 29.62 3.61 2.67 5.45 d orbitals: 0.13 0.66 0.19 0.17 0.12 0.81 1.56 0.11 0.36 0.33 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.07 -1.01 0.97 -0.18 -0.03 0.00 -3.07 -0.21 -0.19 0.06 s orbitals: 0.07 -1.01 0.97 -0.18 -0.03 0.00 -3.07 -0.21 -0.19 0.06 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.07 -1.01 0.97 -0.18 -0.03 0.00 -3.07 -0.21 -0.19 0.06 s orbitals: 0.07 -1.01 0.97 -0.18 -0.03 0.00 -3.07 -0.21 -0.19 0.06 -------------------------------------------------------------------------------------------- ATOM# 27H : -0.23 -0.39 -0.10 0.04 0.00 -0.68 -1.14 0.01 -0.11 -0.62 s orbitals: -0.23 -0.39 -0.10 0.04 0.00 -0.68 -1.14 0.01 -0.11 -0.62 -------------------------------------------------------------------------------------------- ATOM# 28H : -0.23 -0.39 -0.10 0.04 0.00 -0.68 -1.14 0.01 -0.11 -0.62 s orbitals: -0.23 -0.39 -0.10 0.04 0.00 -0.68 -1.14 0.01 -0.11 -0.62 -------------------------------------------------------------------------------------------- ATOM# 29H : -0.01 -0.35 -0.16 0.11 -0.07 -0.76 -0.70 -0.44 0.73 -0.23 s orbitals: -0.01 -0.35 -0.16 0.11 -0.07 -0.76 -0.70 -0.44 0.73 -0.23 -------------------------------------------------------------------------------------------- ATOM# 30H : -0.01 -0.35 -0.16 0.11 -0.07 -0.76 -0.70 -0.44 0.73 -0.23 s orbitals: -0.01 -0.35 -0.16 0.11 -0.07 -0.76 -0.70 -0.44 0.73 -0.23 -------------------------------------------------------------------------------------------- Beta MO: 171 172 173 174 175 176 177 178 179 180 Energy(eV): 18.65 18.92 19.30 19.30 19.48 19.65 19.91 20.01 20.06 20.17 Symmetry: ag au au ag ag au ag au au au ============================================================================================ ATOM# 1Cu: 6.25 13.37 2.76 6.90 5.97 3.68 1.76 1.99 3.99 1.38 s orbitals: -0.04 -0.27 -0.09 -0.02 -0.18 -0.13 -0.08 -0.03 -0.09 -0.08 p orbitals: 0.17 0.83 0.40 0.75 0.14 0.19 0.15 0.08 -0.02 -0.17 d orbitals: 6.12 12.80 2.45 6.18 6.01 3.62 1.69 1.95 4.11 1.63 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 6.25 13.37 2.76 6.90 5.97 3.68 1.76 1.99 3.99 1.38 s orbitals: -0.04 -0.27 -0.09 -0.02 -0.18 -0.13 -0.08 -0.03 -0.09 -0.08 p orbitals: 0.17 0.83 0.40 0.75 0.14 0.19 0.15 0.08 -0.02 -0.17 d orbitals: 6.12 12.80 2.45 6.18 6.01 3.62 1.69 1.95 4.11 1.63 -------------------------------------------------------------------------------------------- ATOM# 3N : 2.18 -1.07 2.65 20.33 3.04 3.93 1.59 0.16 1.70 3.24 s orbitals: -0.20 -1.65 -1.62 0.00 -0.08 -0.86 -0.46 -0.44 -0.13 -0.29 p orbitals: 1.76 0.26 4.01 20.09 2.98 4.39 1.43 0.17 1.46 3.43 d orbitals: 0.62 0.33 0.26 0.24 0.14 0.40 0.62 0.44 0.36 0.11 -------------------------------------------------------------------------------------------- ATOM# 4N : 2.18 -1.07 2.65 20.33 3.04 3.93 1.59 0.16 1.70 3.24 s orbitals: -0.20 -1.65 -1.62 0.00 -0.08 -0.86 -0.46 -0.44 -0.13 -0.29 p orbitals: 1.76 0.26 4.01 20.09 2.98 4.39 1.43 0.17 1.46 3.43 d orbitals: 0.62 0.33 0.26 0.24 0.14 0.40 0.62 0.44 0.36 0.11 -------------------------------------------------------------------------------------------- ATOM# 5N : 1.13 2.26 3.21 2.68 0.87 3.32 26.55 18.67 8.54 0.40 s orbitals: -0.18 0.04 -0.10 0.01 -0.14 -0.11 0.58 0.31 0.27 -0.03 p orbitals: 1.16 1.46 3.13 2.61 0.44 2.85 25.37 18.02 8.21 0.38 d orbitals: 0.14 0.76 0.17 0.06 0.57 0.58 0.60 0.35 0.06 0.05 -------------------------------------------------------------------------------------------- ATOM# 6N : 1.13 2.26 3.21 2.68 0.87 3.32 26.55 18.67 8.54 0.40 s orbitals: -0.18 0.04 -0.10 0.01 -0.14 -0.11 0.58 0.31 0.27 -0.03 p orbitals: 1.16 1.46 3.13 2.61 0.44 2.85 25.37 18.02 8.21 0.38 d orbitals: 0.14 0.76 0.17 0.06 0.57 0.58 0.60 0.35 0.06 0.05 -------------------------------------------------------------------------------------------- ATOM# 7C : 6.10 10.19 2.57 0.61 6.90 5.83 5.57 7.50 3.21 1.39 s orbitals: 2.11 -1.32 -0.44 0.33 -2.66 -1.10 1.72 1.38 -0.04 0.28 p orbitals: 2.93 11.08 2.84 0.06 9.24 6.21 3.41 5.96 2.91 0.99 d orbitals: 1.05 0.44 0.17 0.22 0.32 0.72 0.45 0.16 0.34 0.13 -------------------------------------------------------------------------------------------- ATOM# 8C : 6.10 10.19 2.57 0.61 6.90 5.83 5.57 7.50 3.21 1.39 s orbitals: 2.11 -1.32 -0.44 0.33 -2.66 -1.10 1.72 1.38 -0.04 0.28 p orbitals: 2.93 11.08 2.84 0.06 9.24 6.21 3.41 5.96 2.91 0.99 d orbitals: 1.05 0.44 0.17 0.22 0.32 0.72 0.45 0.16 0.34 0.13 -------------------------------------------------------------------------------------------- ATOM# 9C : 1.72 6.24 1.93 1.61 0.69 0.45 -1.68 0.44 -1.50 1.98 s orbitals: 1.02 1.97 0.08 0.17 -0.01 0.34 0.06 0.41 -0.11 0.68 p orbitals: 0.70 4.09 1.75 1.47 0.60 0.08 -2.11 -0.29 -1.82 1.29 d orbitals: 0.00 0.19 0.10 -0.03 0.10 0.03 0.37 0.32 0.43 0.02 -------------------------------------------------------------------------------------------- ATOM# 10C : 1.72 6.24 1.93 1.61 0.69 0.45 -1.68 0.44 -1.50 1.98 s orbitals: 1.02 1.97 0.08 0.17 -0.01 0.34 0.06 0.41 -0.11 0.68 p orbitals: 0.70 4.09 1.75 1.47 0.60 0.08 -2.11 -0.29 -1.82 1.29 d orbitals: 0.00 0.19 0.10 -0.03 0.10 0.03 0.37 0.32 0.43 0.02 -------------------------------------------------------------------------------------------- ATOM# 11C : 1.30 6.91 16.48 2.41 22.65 13.29 -1.02 -1.82 -0.64 -0.12 s orbitals: 0.00 -0.77 -2.22 -0.04 -3.05 -0.70 -1.08 -1.48 -0.22 -0.03 p orbitals: 1.06 6.95 18.54 2.23 25.04 13.72 -0.18 -0.48 -0.72 -0.14 d orbitals: 0.23 0.73 0.16 0.22 0.66 0.27 0.25 0.14 0.29 0.06 -------------------------------------------------------------------------------------------- ATOM# 12C : 1.30 6.91 16.48 2.41 22.65 13.29 -1.02 -1.82 -0.64 -0.12 s orbitals: 0.00 -0.77 -2.22 -0.04 -3.05 -0.70 -1.08 -1.48 -0.22 -0.03 p orbitals: 1.06 6.95 18.54 2.23 25.04 13.72 -0.18 -0.48 -0.72 -0.14 d orbitals: 0.23 0.73 0.16 0.22 0.66 0.27 0.25 0.14 0.29 0.06 -------------------------------------------------------------------------------------------- ATOM# 13H : 5.01 -0.55 -0.49 0.40 -1.23 3.33 0.13 -0.39 0.01 0.53 s orbitals: 5.01 -0.55 -0.49 0.40 -1.23 3.33 0.13 -0.39 0.01 0.53 -------------------------------------------------------------------------------------------- ATOM# 14H : 5.01 -0.55 -0.49 0.40 -1.23 3.33 0.13 -0.39 0.01 0.53 s orbitals: 5.01 -0.55 -0.49 0.40 -1.23 3.33 0.13 -0.39 0.01 0.53 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.03 0.26 0.06 -0.58 0.23 0.10 2.71 2.06 1.96 -0.46 s orbitals: 0.03 0.26 0.06 -0.58 0.23 0.10 2.71 2.06 1.96 -0.46 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.03 0.26 0.06 -0.58 0.23 0.10 2.71 2.06 1.96 -0.46 s orbitals: 0.03 0.26 0.06 -0.58 0.23 0.10 2.71 2.06 1.96 -0.46 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.51 0.97 0.27 0.27 0.03 1.74 10.28 7.16 1.64 0.17 s orbitals: 0.51 0.97 0.27 0.27 0.03 1.74 10.28 7.16 1.64 0.17 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.51 0.97 0.27 0.27 0.03 1.74 10.28 7.16 1.64 0.17 s orbitals: 0.51 0.97 0.27 0.27 0.03 1.74 10.28 7.16 1.64 0.17 -------------------------------------------------------------------------------------------- ATOM# 19H : -0.25 1.00 -1.75 -0.03 -0.59 -1.13 -0.33 -0.35 0.64 -0.01 s orbitals: -0.25 1.00 -1.75 -0.03 -0.59 -1.13 -0.33 -0.35 0.64 -0.01 -------------------------------------------------------------------------------------------- ATOM# 20H : -0.25 1.00 -1.75 -0.03 -0.59 -1.13 -0.33 -0.35 0.64 -0.01 s orbitals: -0.25 1.00 -1.75 -0.03 -0.59 -1.13 -0.33 -0.35 0.64 -0.01 -------------------------------------------------------------------------------------------- ATOM# 21S : 15.44 2.33 13.90 10.99 8.13 8.99 3.36 8.20 12.23 19.47 s orbitals: 0.01 0.10 0.45 0.02 0.70 1.98 0.47 3.72 1.40 3.53 p orbitals: 0.71 0.52 -0.16 0.09 1.08 0.28 0.29 0.50 0.23 1.03 d orbitals: 14.72 1.72 13.61 10.87 6.35 6.73 2.59 3.99 10.61 14.91 -------------------------------------------------------------------------------------------- ATOM# 22S : 15.44 2.33 13.90 10.99 8.13 8.99 3.36 8.20 12.23 19.47 s orbitals: 0.01 0.10 0.45 0.02 0.70 1.98 0.47 3.72 1.40 3.53 p orbitals: 0.71 0.52 -0.16 0.09 1.08 0.28 0.29 0.50 0.23 1.03 d orbitals: 14.72 1.72 13.61 10.87 6.35 6.73 2.59 3.99 10.61 14.91 -------------------------------------------------------------------------------------------- ATOM# 23C : 12.84 6.10 9.52 4.07 2.19 5.93 0.67 3.63 11.29 11.44 s orbitals: 0.00 0.00 0.05 -0.02 -0.31 -0.05 -0.05 -0.43 -0.30 -1.50 p orbitals: 11.75 5.24 8.51 3.46 2.20 5.10 0.63 3.47 10.11 11.35 d orbitals: 1.09 0.86 0.96 0.63 0.30 0.88 0.10 0.58 1.49 1.59 -------------------------------------------------------------------------------------------- ATOM# 24C : 12.84 6.10 9.52 4.07 2.19 5.93 0.67 3.63 11.29 11.44 s orbitals: 0.00 0.00 0.05 -0.02 -0.31 -0.05 -0.05 -0.43 -0.30 -1.50 p orbitals: 11.75 5.24 8.51 3.46 2.20 5.10 0.63 3.47 10.11 11.35 d orbitals: 1.09 0.86 0.96 0.63 0.30 0.88 0.10 0.58 1.49 1.59 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.02 0.00 -0.45 0.00 0.23 -0.07 0.06 0.95 0.67 3.82 s orbitals: 0.02 0.00 -0.45 0.00 0.23 -0.07 0.06 0.95 0.67 3.82 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.02 0.00 -0.45 0.00 0.23 -0.07 0.06 0.95 0.67 3.82 s orbitals: 0.02 0.00 -0.45 0.00 0.23 -0.07 0.06 0.95 0.67 3.82 -------------------------------------------------------------------------------------------- ATOM# 27H : -0.87 1.18 0.65 0.42 0.07 -0.26 0.35 -0.42 0.23 7.37 s orbitals: -0.87 1.18 0.65 0.42 0.07 -0.26 0.35 -0.42 0.23 7.37 -------------------------------------------------------------------------------------------- ATOM# 28H : -0.87 1.18 0.65 0.42 0.07 -0.26 0.35 -0.42 0.23 7.37 s orbitals: -0.87 1.18 0.65 0.42 0.07 -0.26 0.35 -0.42 0.23 7.37 -------------------------------------------------------------------------------------------- ATOM# 29H : -1.40 0.81 -1.33 -0.09 0.83 0.87 0.00 2.22 6.02 -0.60 s orbitals: -1.40 0.81 -1.33 -0.09 0.83 0.87 0.00 2.22 6.02 -0.60 -------------------------------------------------------------------------------------------- ATOM# 30H : -1.40 0.81 -1.33 -0.09 0.83 0.87 0.00 2.22 6.02 -0.60 s orbitals: -1.40 0.81 -1.33 -0.09 0.83 0.87 0.00 2.22 6.02 -0.60 -------------------------------------------------------------------------------------------- Beta MO: 181 182 183 184 185 186 187 188 189 190 Energy(eV): 20.70 20.92 21.01 21.23 21.33 21.47 21.59 21.79 21.87 21.93 Symmetry: ag ag au ag au au ag ag au au ============================================================================================ ATOM# 1Cu: 5.51 7.47 3.75 3.90 0.76 1.08 0.57 0.11 1.28 5.41 s orbitals: -0.11 0.00 -0.03 -0.11 -0.02 -0.03 0.00 0.02 0.00 0.00 p orbitals: 0.20 2.01 1.30 -0.24 0.24 0.55 0.31 0.03 0.25 -0.02 d orbitals: 5.42 5.46 2.47 4.25 0.53 0.57 0.27 0.06 1.03 5.43 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 5.51 7.47 3.75 3.90 0.76 1.08 0.57 0.11 1.28 5.41 s orbitals: -0.11 0.00 -0.03 -0.11 -0.02 -0.03 0.00 0.02 0.00 0.00 p orbitals: 0.20 2.01 1.30 -0.24 0.24 0.55 0.31 0.03 0.25 -0.02 d orbitals: 5.42 5.46 2.47 4.25 0.53 0.57 0.27 0.06 1.03 5.43 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.38 5.89 4.91 -0.46 7.95 1.05 2.36 1.70 6.78 22.85 s orbitals: -0.02 0.03 -0.14 -0.02 0.01 -0.14 0.00 0.02 -0.04 0.00 p orbitals: 0.37 5.83 4.90 -0.50 7.89 1.19 2.31 1.55 6.67 22.46 d orbitals: 0.04 0.03 0.14 0.05 0.05 0.00 0.04 0.13 0.15 0.39 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.38 5.89 4.91 -0.46 7.95 1.05 2.36 1.70 6.78 22.85 s orbitals: -0.02 0.03 -0.14 -0.02 0.01 -0.14 0.00 0.02 -0.04 0.00 p orbitals: 0.37 5.83 4.90 -0.50 7.89 1.19 2.31 1.55 6.67 22.46 d orbitals: 0.04 0.03 0.14 0.05 0.05 0.00 0.04 0.13 0.15 0.39 -------------------------------------------------------------------------------------------- ATOM# 5N : 2.28 6.15 0.04 6.89 6.32 10.93 3.50 15.54 13.39 5.17 s orbitals: 0.16 0.15 0.07 0.53 0.06 0.31 0.13 0.45 0.87 0.20 p orbitals: 2.06 6.02 -0.14 5.92 6.18 10.46 3.30 15.00 12.24 4.57 d orbitals: 0.06 -0.02 0.11 0.45 0.08 0.16 0.07 0.08 0.28 0.40 -------------------------------------------------------------------------------------------- ATOM# 6N : 2.28 6.15 0.04 6.89 6.32 10.93 3.50 15.54 13.39 5.17 s orbitals: 0.16 0.15 0.07 0.53 0.06 0.31 0.13 0.45 0.87 0.20 p orbitals: 2.06 6.02 -0.14 5.92 6.18 10.46 3.30 15.00 12.24 4.57 d orbitals: 0.06 -0.02 0.11 0.45 0.08 0.16 0.07 0.08 0.28 0.40 -------------------------------------------------------------------------------------------- ATOM# 7C : 1.32 6.36 10.44 14.30 2.35 9.46 0.92 2.88 5.83 0.97 s orbitals: -0.01 0.18 5.08 4.58 1.22 3.29 0.01 0.20 0.10 0.07 p orbitals: 1.33 5.97 5.26 9.53 0.96 6.06 0.82 2.43 5.21 0.32 d orbitals: 0.00 0.22 0.10 0.18 0.17 0.11 0.09 0.26 0.52 0.59 -------------------------------------------------------------------------------------------- ATOM# 8C : 1.32 6.36 10.44 14.30 2.35 9.46 0.92 2.88 5.83 0.97 s orbitals: -0.01 0.18 5.08 4.58 1.22 3.29 0.01 0.20 0.10 0.07 p orbitals: 1.33 5.97 5.26 9.53 0.96 6.06 0.82 2.43 5.21 0.32 d orbitals: 0.00 0.22 0.10 0.18 0.17 0.11 0.09 0.26 0.52 0.59 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.12 12.15 12.92 0.45 0.62 2.77 2.84 18.84 14.97 4.14 s orbitals: -0.15 4.34 10.45 -1.23 -0.65 -1.96 2.22 15.64 11.27 3.59 p orbitals: 0.17 7.50 2.33 1.70 1.12 4.70 0.51 3.20 3.43 0.10 d orbitals: 0.10 0.32 0.14 -0.02 0.15 0.03 0.10 0.00 0.28 0.44 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.12 12.15 12.92 0.45 0.62 2.77 2.84 18.84 14.97 4.14 s orbitals: -0.15 4.34 10.45 -1.23 -0.65 -1.96 2.22 15.64 11.27 3.59 p orbitals: 0.17 7.50 2.33 1.70 1.12 4.70 0.51 3.20 3.43 0.10 d orbitals: 0.10 0.32 0.14 -0.02 0.15 0.03 0.10 0.00 0.28 0.44 -------------------------------------------------------------------------------------------- ATOM# 11C : 1.63 0.34 6.34 17.02 1.28 7.91 0.69 1.02 1.53 0.29 s orbitals: 0.83 0.25 5.07 12.91 1.72 7.91 0.02 1.56 0.43 0.00 p orbitals: 0.66 -0.11 1.24 3.75 -0.64 -0.32 0.59 -0.88 0.62 -0.15 d orbitals: 0.14 0.20 0.03 0.36 0.20 0.32 0.09 0.34 0.49 0.44 -------------------------------------------------------------------------------------------- ATOM# 12C : 1.63 0.34 6.34 17.02 1.28 7.91 0.69 1.02 1.53 0.29 s orbitals: 0.83 0.25 5.07 12.91 1.72 7.91 0.02 1.56 0.43 0.00 p orbitals: 0.66 -0.11 1.24 3.75 -0.64 -0.32 0.59 -0.88 0.62 -0.15 d orbitals: 0.14 0.20 0.03 0.36 0.20 0.32 0.09 0.34 0.49 0.44 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 0.68 -1.27 -2.10 -0.47 -1.57 0.13 0.08 0.88 0.06 s orbitals: 0.00 0.68 -1.27 -2.10 -0.47 -1.57 0.13 0.08 0.88 0.06 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.68 -1.27 -2.10 -0.47 -1.57 0.13 0.08 0.88 0.06 s orbitals: 0.00 0.68 -1.27 -2.10 -0.47 -1.57 0.13 0.08 0.88 0.06 -------------------------------------------------------------------------------------------- ATOM# 15H : -0.13 -2.90 -1.58 0.00 -0.44 -1.16 0.04 0.68 0.36 0.59 s orbitals: -0.13 -2.90 -1.58 0.00 -0.44 -1.16 0.04 0.68 0.36 0.59 -------------------------------------------------------------------------------------------- ATOM# 16H : -0.13 -2.90 -1.58 0.00 -0.44 -1.16 0.04 0.68 0.36 0.59 s orbitals: -0.13 -2.90 -1.58 0.00 -0.44 -1.16 0.04 0.68 0.36 0.59 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.03 0.10 0.03 0.95 0.03 0.24 0.07 -0.07 0.06 -0.05 s orbitals: 0.03 0.10 0.03 0.95 0.03 0.24 0.07 -0.07 0.06 -0.05 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.03 0.10 0.03 0.95 0.03 0.24 0.07 -0.07 0.06 -0.05 s orbitals: 0.03 0.10 0.03 0.95 0.03 0.24 0.07 -0.07 0.06 -0.05 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.26 0.32 -0.79 -0.61 0.56 0.85 -0.21 0.10 -0.56 -0.06 s orbitals: 0.26 0.32 -0.79 -0.61 0.56 0.85 -0.21 0.10 -0.56 -0.06 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.26 0.32 -0.79 -0.61 0.56 0.85 -0.21 0.10 -0.56 -0.06 s orbitals: 0.26 0.32 -0.79 -0.61 0.56 0.85 -0.21 0.10 -0.56 -0.06 -------------------------------------------------------------------------------------------- ATOM# 21S : 10.45 9.37 13.58 4.18 4.50 2.88 2.54 2.10 1.90 4.06 s orbitals: 1.76 -0.01 7.85 0.92 2.65 0.31 0.08 0.06 0.29 -0.05 p orbitals: -0.27 0.11 -0.05 0.56 0.49 0.08 0.18 0.60 0.40 0.23 d orbitals: 8.95 9.26 5.78 2.71 1.36 2.48 2.28 1.44 1.20 3.88 -------------------------------------------------------------------------------------------- ATOM# 22S : 10.45 9.37 13.58 4.18 4.50 2.88 2.54 2.10 1.90 4.06 s orbitals: 1.76 -0.01 7.85 0.92 2.65 0.31 0.08 0.06 0.29 -0.05 p orbitals: -0.27 0.11 -0.05 0.56 0.49 0.08 0.18 0.60 0.40 0.23 d orbitals: 8.95 9.26 5.78 2.71 1.36 2.48 2.28 1.44 1.20 3.88 -------------------------------------------------------------------------------------------- ATOM# 23C : 10.97 1.41 1.86 2.36 7.88 5.37 11.89 2.15 1.12 2.27 s orbitals: -0.26 0.04 0.53 -0.14 -0.16 -0.01 0.03 0.18 -0.02 -0.07 p orbitals: 8.43 0.88 1.02 1.83 5.32 3.84 8.38 1.12 0.72 1.52 d orbitals: 2.80 0.49 0.31 0.68 2.72 1.54 3.48 0.85 0.43 0.82 -------------------------------------------------------------------------------------------- ATOM# 24C : 10.97 1.41 1.86 2.36 7.88 5.37 11.89 2.15 1.12 2.27 s orbitals: -0.26 0.04 0.53 -0.14 -0.16 -0.01 0.03 0.18 -0.02 -0.07 p orbitals: 8.43 0.88 1.02 1.83 5.32 3.84 8.38 1.12 0.72 1.52 d orbitals: 2.80 0.49 0.31 0.68 2.72 1.54 3.48 0.85 0.43 0.82 -------------------------------------------------------------------------------------------- ATOM# 25H : 3.67 0.47 0.13 2.45 9.29 4.53 0.00 0.24 2.20 4.27 s orbitals: 3.67 0.47 0.13 2.45 9.29 4.53 0.00 0.24 2.20 4.27 -------------------------------------------------------------------------------------------- ATOM# 26H : 3.67 0.47 0.13 2.45 9.29 4.53 0.00 0.24 2.20 4.27 s orbitals: 3.67 0.47 0.13 2.45 9.29 4.53 0.00 0.24 2.20 4.27 -------------------------------------------------------------------------------------------- ATOM# 27H : 5.88 2.19 -0.09 0.03 6.96 0.24 11.61 2.89 0.25 0.00 s orbitals: 5.88 2.19 -0.09 0.03 6.96 0.24 11.61 2.89 0.25 0.00 -------------------------------------------------------------------------------------------- ATOM# 28H : 5.88 2.19 -0.09 0.03 6.96 0.24 11.61 2.89 0.25 0.00 s orbitals: 5.88 2.19 -0.09 0.03 6.96 0.24 11.61 2.89 0.25 0.00 -------------------------------------------------------------------------------------------- ATOM# 29H : 7.63 0.00 -0.25 0.63 2.42 5.42 13.04 1.75 0.01 0.01 s orbitals: 7.63 0.00 -0.25 0.63 2.42 5.42 13.04 1.75 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 30H : 7.63 0.00 -0.25 0.63 2.42 5.42 13.04 1.75 0.01 0.01 s orbitals: 7.63 0.00 -0.25 0.63 2.42 5.42 13.04 1.75 0.01 0.01 -------------------------------------------------------------------------------------------- Beta MO: 191 192 193 194 195 196 197 198 199 200 Energy(eV): 22.21 22.67 23.23 23.57 24.30 24.33 24.68 24.80 25.04 25.72 Symmetry: ag au ag ag au ag au ag ag ag ============================================================================================ ATOM# 1Cu: 2.65 10.41 20.16 17.35 -0.07 21.66 0.97 3.54 9.63 5.89 s orbitals: -1.14 0.04 0.91 0.03 0.00 0.00 -0.11 0.02 0.08 0.06 p orbitals: 0.26 0.06 0.05 0.02 -0.28 0.23 0.49 0.08 0.15 1.33 d orbitals: 3.53 10.31 19.20 17.30 0.21 21.43 0.59 3.44 9.40 4.51 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 2.65 10.41 20.16 17.35 -0.07 21.66 0.97 3.54 9.63 5.89 s orbitals: -1.14 0.04 0.91 0.03 0.00 0.00 -0.11 0.02 0.08 0.06 p orbitals: 0.26 0.06 0.05 0.02 -0.28 0.23 0.49 0.08 0.15 1.33 d orbitals: 3.53 10.31 19.20 17.30 0.21 21.43 0.59 3.44 9.40 4.51 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.02 0.22 1.10 0.99 0.16 18.28 9.74 3.41 1.00 14.24 s orbitals: 0.21 0.02 -0.35 0.29 0.00 0.00 0.42 0.77 -0.05 0.68 p orbitals: -0.21 0.10 1.19 0.45 0.13 15.67 9.08 2.14 0.74 13.19 d orbitals: 0.02 0.10 0.25 0.26 0.03 2.61 0.23 0.50 0.31 0.37 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.02 0.22 1.10 0.99 0.16 18.28 9.74 3.41 1.00 14.24 s orbitals: 0.21 0.02 -0.35 0.29 0.00 0.00 0.42 0.77 -0.05 0.68 p orbitals: -0.21 0.10 1.19 0.45 0.13 15.67 9.08 2.14 0.74 13.19 d orbitals: 0.02 0.10 0.25 0.26 0.03 2.61 0.23 0.50 0.31 0.37 -------------------------------------------------------------------------------------------- ATOM# 5N : 1.51 1.48 0.87 0.65 0.01 2.49 2.18 3.78 0.25 7.14 s orbitals: -0.02 -0.03 0.12 0.03 0.00 0.00 0.85 2.28 -0.04 0.83 p orbitals: 1.48 1.50 0.71 0.55 0.00 1.69 1.00 1.15 0.16 4.81 d orbitals: 0.05 0.01 0.04 0.08 0.01 0.80 0.33 0.36 0.13 1.50 -------------------------------------------------------------------------------------------- ATOM# 6N : 1.51 1.48 0.87 0.65 0.01 2.49 2.18 3.78 0.25 7.14 s orbitals: -0.02 -0.03 0.12 0.03 0.00 0.00 0.85 2.28 -0.04 0.83 p orbitals: 1.48 1.50 0.71 0.55 0.00 1.69 1.00 1.15 0.16 4.81 d orbitals: 0.05 0.01 0.04 0.08 0.01 0.80 0.33 0.36 0.13 1.50 -------------------------------------------------------------------------------------------- ATOM# 7C : 2.98 2.40 4.11 2.18 0.02 3.27 18.93 22.32 1.52 16.45 s orbitals: 0.99 1.45 2.65 2.01 0.00 -0.28 11.25 18.05 0.03 4.35 p orbitals: 1.94 0.91 1.37 0.13 0.00 2.08 6.70 3.61 1.32 11.72 d orbitals: 0.05 0.04 0.09 0.04 0.02 1.47 0.97 0.65 0.17 0.39 -------------------------------------------------------------------------------------------- ATOM# 8C : 2.98 2.40 4.11 2.18 0.02 3.27 18.93 22.32 1.52 16.45 s orbitals: 0.99 1.45 2.65 2.01 0.00 -0.28 11.25 18.05 0.03 4.35 p orbitals: 1.94 0.91 1.37 0.13 0.00 2.08 6.70 3.61 1.32 11.72 d orbitals: 0.05 0.04 0.09 0.04 0.02 1.47 0.97 0.65 0.17 0.39 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.90 2.17 1.12 0.90 0.01 0.41 0.78 0.66 2.18 -3.49 s orbitals: -0.15 0.19 -0.17 -0.23 0.00 -0.06 -0.26 0.15 0.31 -0.64 p orbitals: 1.03 1.97 1.26 1.06 0.00 -0.96 0.69 0.35 1.68 -3.59 d orbitals: 0.02 0.00 0.03 0.07 0.02 1.42 0.35 0.16 0.18 0.75 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.90 2.17 1.12 0.90 0.01 0.41 0.78 0.66 2.18 -3.49 s orbitals: -0.15 0.19 -0.17 -0.23 0.00 -0.06 -0.26 0.15 0.31 -0.64 p orbitals: 1.03 1.97 1.26 1.06 0.00 -0.96 0.69 0.35 1.68 -3.59 d orbitals: 0.02 0.00 0.03 0.07 0.02 1.42 0.35 0.16 0.18 0.75 -------------------------------------------------------------------------------------------- ATOM# 11C : -0.14 -0.13 -0.43 -0.11 0.01 1.92 19.03 15.47 3.16 2.13 s orbitals: 0.42 0.16 -0.04 0.03 0.00 0.25 15.62 15.63 1.94 0.37 p orbitals: -0.58 -0.30 -0.40 -0.19 0.00 0.96 2.75 -0.70 1.08 1.35 d orbitals: 0.02 0.02 0.01 0.05 0.01 0.71 0.66 0.54 0.14 0.42 -------------------------------------------------------------------------------------------- ATOM# 12C : -0.14 -0.13 -0.43 -0.11 0.01 1.92 19.03 15.47 3.16 2.13 s orbitals: 0.42 0.16 -0.04 0.03 0.00 0.25 15.62 15.63 1.94 0.37 p orbitals: -0.58 -0.30 -0.40 -0.19 0.00 0.96 2.75 -0.70 1.08 1.35 d orbitals: 0.02 0.02 0.01 0.05 0.01 0.71 0.66 0.54 0.14 0.42 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.02 -0.28 -0.44 -0.03 0.02 -0.59 -3.92 -4.27 0.41 1.07 s orbitals: 0.02 -0.28 -0.44 -0.03 0.02 -0.59 -3.92 -4.27 0.41 1.07 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.02 -0.28 -0.44 -0.03 0.02 -0.59 -3.92 -4.27 0.41 1.07 s orbitals: 0.02 -0.28 -0.44 -0.03 0.02 -0.59 -3.92 -4.27 0.41 1.07 -------------------------------------------------------------------------------------------- ATOM# 15H : -0.10 -0.32 -0.18 -0.17 0.02 -0.04 0.48 0.01 -0.47 0.05 s orbitals: -0.10 -0.32 -0.18 -0.17 0.02 -0.04 0.48 0.01 -0.47 0.05 -------------------------------------------------------------------------------------------- ATOM# 16H : -0.10 -0.32 -0.18 -0.17 0.02 -0.04 0.48 0.01 -0.47 0.05 s orbitals: -0.10 -0.32 -0.18 -0.17 0.02 -0.04 0.48 0.01 -0.47 0.05 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.01 0.00 -0.05 0.00 0.00 0.00 -0.12 -0.38 -0.01 -0.42 s orbitals: 0.01 0.00 -0.05 0.00 0.00 0.00 -0.12 -0.38 -0.01 -0.42 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.01 0.00 -0.05 0.00 0.00 0.00 -0.12 -0.38 -0.01 -0.42 s orbitals: 0.01 0.00 -0.05 0.00 0.00 0.00 -0.12 -0.38 -0.01 -0.42 -------------------------------------------------------------------------------------------- ATOM# 19H : -0.02 -0.04 0.05 0.02 0.00 -0.17 -2.10 -1.67 -0.39 1.09 s orbitals: -0.02 -0.04 0.05 0.02 0.00 -0.17 -2.10 -1.67 -0.39 1.09 -------------------------------------------------------------------------------------------- ATOM# 20H : -0.02 -0.04 0.05 0.02 0.00 -0.17 -2.10 -1.67 -0.39 1.09 s orbitals: -0.02 -0.04 0.05 0.02 0.00 -0.17 -2.10 -1.67 -0.39 1.09 -------------------------------------------------------------------------------------------- ATOM# 21S : 22.41 10.41 15.22 16.20 12.81 1.71 3.59 1.31 7.00 5.21 s orbitals: 9.77 0.10 3.25 0.18 4.01 0.02 2.35 0.09 1.55 0.25 p orbitals: 0.17 0.10 0.02 0.24 0.76 0.07 0.09 0.18 0.83 0.19 d orbitals: 12.48 10.20 11.94 15.77 8.04 1.62 1.15 1.04 4.62 4.77 -------------------------------------------------------------------------------------------- ATOM# 22S : 22.41 10.41 15.22 16.20 12.81 1.71 3.59 1.31 7.00 5.21 s orbitals: 9.77 0.10 3.25 0.18 4.01 0.02 2.35 0.09 1.55 0.25 p orbitals: 0.17 0.10 0.02 0.24 0.76 0.07 0.09 0.18 0.83 0.19 d orbitals: 12.48 10.20 11.94 15.77 8.04 1.62 1.15 1.04 4.62 4.77 -------------------------------------------------------------------------------------------- ATOM# 23C : 6.93 7.36 7.60 4.89 22.08 0.55 0.23 3.18 15.06 0.67 s orbitals: 0.31 0.00 4.93 2.34 22.72 0.42 0.22 2.46 14.84 0.54 p orbitals: 5.24 4.82 1.91 1.46 -0.71 0.03 -0.03 0.56 -0.06 0.10 d orbitals: 1.38 2.55 0.76 1.09 0.07 0.09 0.04 0.16 0.28 0.03 -------------------------------------------------------------------------------------------- ATOM# 24C : 6.93 7.36 7.60 4.89 22.08 0.55 0.23 3.18 15.06 0.67 s orbitals: 0.31 0.00 4.93 2.34 22.72 0.42 0.22 2.46 14.84 0.54 p orbitals: 5.24 4.82 1.91 1.46 -0.71 0.03 -0.03 0.56 -0.06 0.10 d orbitals: 1.38 2.55 0.76 1.09 0.07 0.09 0.04 0.16 0.28 0.03 -------------------------------------------------------------------------------------------- ATOM# 25H : 13.24 0.00 1.63 0.29 4.34 0.11 -0.03 1.36 6.51 0.03 s orbitals: 13.24 0.00 1.63 0.29 4.34 0.11 -0.03 1.36 6.51 0.03 -------------------------------------------------------------------------------------------- ATOM# 26H : 13.24 0.00 1.63 0.29 4.34 0.11 -0.03 1.36 6.51 0.03 s orbitals: 13.24 0.00 1.63 0.29 4.34 0.11 -0.03 1.36 6.51 0.03 -------------------------------------------------------------------------------------------- ATOM# 27H : -0.30 8.16 -0.31 3.69 5.46 -0.02 0.06 0.25 2.58 0.02 s orbitals: -0.30 8.16 -0.31 3.69 5.46 -0.02 0.06 0.25 2.58 0.02 -------------------------------------------------------------------------------------------- ATOM# 28H : -0.30 8.16 -0.31 3.69 5.46 -0.02 0.06 0.25 2.58 0.02 s orbitals: -0.30 8.16 -0.31 3.69 5.46 -0.02 0.06 0.25 2.58 0.02 -------------------------------------------------------------------------------------------- ATOM# 29H : -0.12 8.16 -0.43 3.16 5.14 0.44 0.18 1.01 1.57 -0.08 s orbitals: -0.12 8.16 -0.43 3.16 5.14 0.44 0.18 1.01 1.57 -0.08 -------------------------------------------------------------------------------------------- ATOM# 30H : -0.12 8.16 -0.43 3.16 5.14 0.44 0.18 1.01 1.57 -0.08 s orbitals: -0.12 8.16 -0.43 3.16 5.14 0.44 0.18 1.01 1.57 -0.08 -------------------------------------------------------------------------------------------- Beta MO: 201 202 203 204 205 206 207 208 209 210 Energy(eV): 25.79 27.88 28.11 29.16 29.29 29.89 30.29 31.70 31.92 32.15 Symmetry: au ag au au ag au ag au ag au ============================================================================================ ATOM# 1Cu: 1.29 28.68 21.70 9.40 4.88 8.60 10.83 -0.03 1.65 23.54 s orbitals: -0.09 -0.62 2.14 0.32 0.04 0.13 -0.01 -0.05 -0.11 0.71 p orbitals: 0.78 2.84 2.55 1.61 0.90 0.91 1.60 -0.20 -0.05 -3.65 d orbitals: 0.60 26.46 17.01 7.47 3.94 7.56 9.23 0.21 1.82 26.49 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 1.29 28.68 21.70 9.40 4.88 8.60 10.83 -0.03 1.65 23.54 s orbitals: -0.09 -0.62 2.14 0.32 0.04 0.13 -0.01 -0.05 -0.11 0.71 p orbitals: 0.78 2.84 2.55 1.61 0.90 0.91 1.60 -0.20 -0.05 -3.65 d orbitals: 0.60 26.46 17.01 7.47 3.94 7.56 9.23 0.21 1.82 26.49 -------------------------------------------------------------------------------------------- ATOM# 3N : 14.08 1.68 4.02 5.25 8.29 0.76 3.55 1.98 2.99 23.79 s orbitals: 1.13 0.61 1.97 0.05 0.78 0.22 0.15 -0.08 -0.13 -1.74 p orbitals: 12.57 0.61 1.10 4.54 6.42 0.07 2.81 1.80 2.55 22.53 d orbitals: 0.38 0.47 0.95 0.66 1.09 0.47 0.58 0.25 0.57 3.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 14.08 1.68 4.02 5.25 8.29 0.76 3.55 1.98 2.99 23.79 s orbitals: 1.13 0.61 1.97 0.05 0.78 0.22 0.15 -0.08 -0.13 -1.74 p orbitals: 12.57 0.61 1.10 4.54 6.42 0.07 2.81 1.80 2.55 22.53 d orbitals: 0.38 0.47 0.95 0.66 1.09 0.47 0.58 0.25 0.57 3.00 -------------------------------------------------------------------------------------------- ATOM# 5N : 7.89 0.91 1.81 5.75 12.19 8.01 8.19 34.23 31.09 0.78 s orbitals: 1.90 -0.01 0.03 1.36 2.11 0.03 2.89 14.85 9.37 0.10 p orbitals: 4.37 0.74 1.64 3.45 8.75 7.23 4.59 16.62 18.52 0.40 d orbitals: 1.63 0.18 0.14 0.94 1.33 0.75 0.71 2.77 3.20 0.28 -------------------------------------------------------------------------------------------- ATOM# 6N : 7.89 0.91 1.81 5.75 12.19 8.01 8.19 34.23 31.09 0.78 s orbitals: 1.90 -0.01 0.03 1.36 2.11 0.03 2.89 14.85 9.37 0.10 p orbitals: 4.37 0.74 1.64 3.45 8.75 7.23 4.59 16.62 18.52 0.40 d orbitals: 1.63 0.18 0.14 0.94 1.33 0.75 0.71 2.77 3.20 0.28 -------------------------------------------------------------------------------------------- ATOM# 7C : 20.73 -0.14 0.24 4.82 2.25 0.15 1.49 2.72 5.95 -1.74 s orbitals: 13.69 0.37 0.46 -0.32 -0.18 -0.02 -0.15 0.00 0.38 -0.43 p orbitals: 6.81 -0.57 -0.39 4.73 2.01 -0.23 1.00 2.61 5.25 -1.45 d orbitals: 0.23 0.06 0.17 0.40 0.42 0.40 0.64 0.11 0.32 0.15 -------------------------------------------------------------------------------------------- ATOM# 8C : 20.73 -0.14 0.24 4.82 2.25 0.15 1.49 2.72 5.95 -1.74 s orbitals: 13.69 0.37 0.46 -0.32 -0.18 -0.02 -0.15 0.00 0.38 -0.43 p orbitals: 6.81 -0.57 -0.39 4.73 2.01 -0.23 1.00 2.61 5.25 -1.45 d orbitals: 0.23 0.06 0.17 0.40 0.42 0.40 0.64 0.11 0.32 0.15 -------------------------------------------------------------------------------------------- ATOM# 9C : -4.32 0.70 0.44 0.28 1.97 9.30 10.78 3.66 2.94 -2.55 s orbitals: -1.05 -0.03 0.09 0.04 0.10 0.04 -0.02 1.75 1.62 -1.39 p orbitals: -3.92 0.67 0.22 0.19 1.67 8.50 9.89 1.51 0.29 -1.58 d orbitals: 0.65 0.06 0.13 0.06 0.20 0.76 0.91 0.39 1.02 0.43 -------------------------------------------------------------------------------------------- ATOM# 10C : -4.32 0.70 0.44 0.28 1.97 9.30 10.78 3.66 2.94 -2.55 s orbitals: -1.05 -0.03 0.09 0.04 0.10 0.04 -0.02 1.75 1.62 -1.39 p orbitals: -3.92 0.67 0.22 0.19 1.67 8.50 9.89 1.51 0.29 -1.58 d orbitals: 0.65 0.06 0.13 0.06 0.20 0.76 0.91 0.39 1.02 0.43 -------------------------------------------------------------------------------------------- ATOM# 11C : 3.05 1.66 1.18 7.92 11.42 8.76 4.91 2.31 2.67 2.03 s orbitals: 3.47 0.40 0.07 -0.10 0.09 0.69 1.12 2.31 1.93 1.06 p orbitals: -0.84 1.11 0.97 7.49 10.33 6.80 2.78 -0.13 0.67 0.83 d orbitals: 0.42 0.15 0.15 0.53 1.00 1.27 1.02 0.13 0.06 0.13 -------------------------------------------------------------------------------------------- ATOM# 12C : 3.05 1.66 1.18 7.92 11.42 8.76 4.91 2.31 2.67 2.03 s orbitals: 3.47 0.40 0.07 -0.10 0.09 0.69 1.12 2.31 1.93 1.06 p orbitals: -0.84 1.11 0.97 7.49 10.33 6.80 2.78 -0.13 0.67 0.83 d orbitals: 0.42 0.15 0.15 0.53 1.00 1.27 1.02 0.13 0.06 0.13 -------------------------------------------------------------------------------------------- ATOM# 13H : 2.65 0.08 0.30 0.40 1.67 0.01 0.22 0.51 1.70 0.40 s orbitals: 2.65 0.08 0.30 0.40 1.67 0.01 0.22 0.51 1.70 0.40 -------------------------------------------------------------------------------------------- ATOM# 14H : 2.65 0.08 0.30 0.40 1.67 0.01 0.22 0.51 1.70 0.40 s orbitals: 2.65 0.08 0.30 0.40 1.67 0.01 0.22 0.51 1.70 0.40 -------------------------------------------------------------------------------------------- ATOM# 15H : -0.28 0.14 0.30 0.01 -0.03 0.42 2.37 1.11 0.38 0.01 s orbitals: -0.28 0.14 0.30 0.01 -0.03 0.42 2.37 1.11 0.38 0.01 -------------------------------------------------------------------------------------------- ATOM# 16H : -0.28 0.14 0.30 0.01 -0.03 0.42 2.37 1.11 0.38 0.01 s orbitals: -0.28 0.14 0.30 0.01 -0.03 0.42 2.37 1.11 0.38 0.01 -------------------------------------------------------------------------------------------- ATOM# 17H : -0.63 -0.01 0.01 -0.09 -0.13 -0.02 -0.37 -2.24 -1.86 0.00 s orbitals: -0.63 -0.01 0.01 -0.09 -0.13 -0.02 -0.37 -2.24 -1.86 0.00 -------------------------------------------------------------------------------------------- ATOM# 18H : -0.63 -0.01 0.01 -0.09 -0.13 -0.02 -0.37 -2.24 -1.86 0.00 s orbitals: -0.63 -0.01 0.01 -0.09 -0.13 -0.02 -0.37 -2.24 -1.86 0.00 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.85 0.45 0.59 1.97 3.29 1.32 0.23 0.63 0.87 0.01 s orbitals: 0.85 0.45 0.59 1.97 3.29 1.32 0.23 0.63 0.87 0.01 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.85 0.45 0.59 1.97 3.29 1.32 0.23 0.63 0.87 0.01 s orbitals: 0.85 0.45 0.59 1.97 3.29 1.32 0.23 0.63 0.87 0.01 -------------------------------------------------------------------------------------------- ATOM# 21S : 4.38 12.13 19.23 7.75 4.04 5.94 7.71 0.95 1.07 1.70 s orbitals: 2.61 4.97 0.06 0.54 0.04 0.00 -0.01 1.25 -0.04 0.61 p orbitals: 0.30 -1.39 0.04 -0.31 0.05 -0.22 0.13 -0.52 0.04 -0.02 d orbitals: 1.47 8.55 19.14 7.52 3.95 6.16 7.58 0.22 1.06 1.11 -------------------------------------------------------------------------------------------- ATOM# 22S : 4.38 12.13 19.23 7.75 4.04 5.94 7.71 0.95 1.07 1.70 s orbitals: 2.61 4.97 0.06 0.54 0.04 0.00 -0.01 1.25 -0.04 0.61 p orbitals: 0.30 -1.39 0.04 -0.31 0.05 -0.22 0.13 -0.52 0.04 -0.02 d orbitals: 1.47 8.55 19.14 7.52 3.95 6.16 7.58 0.22 1.06 1.11 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.13 0.53 0.15 6.12 0.12 6.54 0.13 4.39 0.64 2.00 s orbitals: 0.11 0.04 0.10 5.82 0.05 6.30 0.01 4.56 0.63 1.97 p orbitals: -0.07 0.14 0.00 0.06 0.03 0.01 0.05 -0.19 0.00 -0.02 d orbitals: 0.09 0.35 0.05 0.24 0.04 0.22 0.07 0.02 0.01 0.04 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.13 0.53 0.15 6.12 0.12 6.54 0.13 4.39 0.64 2.00 s orbitals: 0.11 0.04 0.10 5.82 0.05 6.30 0.01 4.56 0.63 1.97 p orbitals: -0.07 0.14 0.00 0.06 0.03 0.01 0.05 -0.19 0.00 -0.02 d orbitals: 0.09 0.35 0.05 0.24 0.04 0.22 0.07 0.02 0.01 0.04 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.01 1.65 0.00 0.03 0.05 0.07 0.00 -0.07 -0.06 -0.01 s orbitals: 0.01 1.65 0.00 0.03 0.05 0.07 0.00 -0.07 -0.06 -0.01 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.01 1.65 0.00 0.03 0.05 0.07 0.00 -0.07 -0.06 -0.01 s orbitals: 0.01 1.65 0.00 0.03 0.05 0.07 0.00 -0.07 -0.06 -0.01 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.15 0.70 0.03 0.10 0.03 0.12 -0.01 -0.13 -0.04 0.28 s orbitals: 0.15 0.70 0.03 0.10 0.03 0.12 -0.01 -0.13 -0.04 0.28 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.15 0.70 0.03 0.10 0.03 0.12 -0.01 -0.13 -0.04 0.28 s orbitals: 0.15 0.70 0.03 0.10 0.03 0.12 -0.01 -0.13 -0.04 0.28 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.84 0.00 0.29 -0.02 0.02 -0.02 -0.02 0.02 -0.26 s orbitals: 0.00 0.84 0.00 0.29 -0.02 0.02 -0.02 -0.02 0.02 -0.26 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.84 0.00 0.29 -0.02 0.02 -0.02 -0.02 0.02 -0.26 s orbitals: 0.00 0.84 0.00 0.29 -0.02 0.02 -0.02 -0.02 0.02 -0.26 -------------------------------------------------------------------------------------------- Beta MO: 211 212 213 214 215 216 217 218 219 220 Energy(eV): 32.39 32.69 32.78 32.85 33.54 33.69 33.75 34.01 34.35 34.63 Symmetry: au au ag ag au ag au ag au au ============================================================================================ ATOM# 1Cu: 4.16 0.58 0.23 0.40 3.22 0.47 5.77 -3.06 0.78 4.08 s orbitals: 0.03 0.01 0.02 0.06 0.00 -0.04 -0.01 -1.90 0.00 -0.48 p orbitals: -0.65 0.03 -0.31 -0.58 0.12 -0.01 0.09 -0.27 0.05 -0.34 d orbitals: 4.78 0.53 0.53 0.92 3.10 0.52 5.69 -0.89 0.73 4.89 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 4.16 0.58 0.23 0.40 3.22 0.47 5.77 -3.06 0.78 4.08 s orbitals: 0.03 0.01 0.02 0.06 0.00 -0.04 -0.01 -1.90 0.00 -0.48 p orbitals: -0.65 0.03 -0.31 -0.58 0.12 -0.01 0.09 -0.27 0.05 -0.34 d orbitals: 4.78 0.53 0.53 0.92 3.10 0.52 5.69 -0.89 0.73 4.89 -------------------------------------------------------------------------------------------- ATOM# 3N : 2.97 3.28 5.34 7.09 18.42 15.62 23.40 35.12 5.79 27.12 s orbitals: -0.04 -0.01 0.00 0.01 0.05 0.10 0.03 3.06 0.00 5.60 p orbitals: 2.26 0.63 3.61 6.38 8.94 1.07 16.95 30.59 2.39 18.36 d orbitals: 0.75 2.67 1.74 0.71 9.43 14.45 6.42 1.47 3.40 3.17 -------------------------------------------------------------------------------------------- ATOM# 4N : 2.97 3.28 5.34 7.09 18.42 15.62 23.40 35.12 5.79 27.12 s orbitals: -0.04 -0.01 0.00 0.01 0.05 0.10 0.03 3.06 0.00 5.60 p orbitals: 2.26 0.63 3.61 6.38 8.94 1.07 16.95 30.59 2.39 18.36 d orbitals: 0.75 2.67 1.74 0.71 9.43 14.45 6.42 1.47 3.40 3.17 -------------------------------------------------------------------------------------------- ATOM# 5N : 3.08 15.82 13.85 9.40 6.10 3.47 1.59 16.10 17.06 27.08 s orbitals: 0.23 0.00 2.19 3.89 0.16 0.51 0.59 15.16 0.20 25.05 p orbitals: 2.24 0.08 0.08 0.00 0.18 0.16 0.26 0.21 0.07 0.46 d orbitals: 0.61 15.74 11.59 5.51 5.76 2.80 0.73 0.73 16.79 1.57 -------------------------------------------------------------------------------------------- ATOM# 6N : 3.08 15.82 13.85 9.40 6.10 3.47 1.59 16.10 17.06 27.08 s orbitals: 0.23 0.00 2.19 3.89 0.16 0.51 0.59 15.16 0.20 25.05 p orbitals: 2.24 0.08 0.08 0.00 0.18 0.16 0.26 0.21 0.07 0.46 d orbitals: 0.61 15.74 11.59 5.51 5.76 2.80 0.73 0.73 16.79 1.57 -------------------------------------------------------------------------------------------- ATOM# 7C : 1.62 8.28 5.17 2.98 4.02 10.99 5.50 -2.57 7.84 2.12 s orbitals: 0.05 -0.05 0.06 0.10 -0.34 -0.03 -0.67 -2.23 -0.01 -0.05 p orbitals: 1.23 0.17 0.08 -0.11 0.58 0.00 0.76 -1.42 -0.03 0.52 d orbitals: 0.34 8.16 5.03 2.99 3.78 11.02 5.41 1.08 7.88 1.64 -------------------------------------------------------------------------------------------- ATOM# 8C : 1.62 8.28 5.17 2.98 4.02 10.99 5.50 -2.57 7.84 2.12 s orbitals: 0.05 -0.05 0.06 0.10 -0.34 -0.03 -0.67 -2.23 -0.01 -0.05 p orbitals: 1.23 0.17 0.08 -0.11 0.58 0.00 0.76 -1.42 -0.03 0.52 d orbitals: 0.34 8.16 5.03 2.99 3.78 11.02 5.41 1.08 7.88 1.64 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.89 14.15 9.57 3.13 10.09 11.07 4.52 -11.80 -0.04 -14.87 s orbitals: 0.21 -0.01 -0.45 -0.75 -0.18 -0.29 -0.20 -7.50 0.01 -10.79 p orbitals: 0.10 0.25 -0.50 -0.93 0.04 -0.12 0.18 -4.97 -0.12 -5.53 d orbitals: 0.57 13.92 10.52 4.80 10.24 11.48 4.54 0.68 0.06 1.45 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.89 14.15 9.57 3.13 10.09 11.07 4.52 -11.80 -0.04 -14.87 s orbitals: 0.21 -0.01 -0.45 -0.75 -0.18 -0.29 -0.20 -7.50 0.01 -10.79 p orbitals: 0.10 0.25 -0.50 -0.93 0.04 -0.12 0.18 -4.97 -0.12 -5.53 d orbitals: 0.57 13.92 10.52 4.80 10.24 11.48 4.54 0.68 0.06 1.45 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.85 7.69 4.48 2.48 4.70 8.16 3.29 -0.23 18.13 -2.43 s orbitals: 0.02 0.02 -0.04 -0.13 -0.10 0.00 -0.32 -0.15 -0.05 -1.22 p orbitals: 0.71 0.16 -0.15 -0.28 0.22 0.18 0.12 -1.10 0.04 -2.56 d orbitals: 0.11 7.51 4.66 2.90 4.59 7.99 3.49 1.02 18.14 1.35 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.85 7.69 4.48 2.48 4.70 8.16 3.29 -0.23 18.13 -2.43 s orbitals: 0.02 0.02 -0.04 -0.13 -0.10 0.00 -0.32 -0.15 -0.05 -1.22 p orbitals: 0.71 0.16 -0.15 -0.28 0.22 0.18 0.12 -1.10 0.04 -2.56 d orbitals: 0.11 7.51 4.66 2.90 4.59 7.99 3.49 1.02 18.14 1.35 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.56 0.02 0.05 0.07 0.27 0.07 0.42 1.37 0.00 2.67 s orbitals: 0.56 0.02 0.05 0.07 0.27 0.07 0.42 1.37 0.00 2.67 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.56 0.02 0.05 0.07 0.27 0.07 0.42 1.37 0.00 2.67 s orbitals: 0.56 0.02 0.05 0.07 0.27 0.07 0.42 1.37 0.00 2.67 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.01 0.03 0.07 0.22 0.57 0.03 1.29 1.62 0.08 2.25 s orbitals: 0.01 0.03 0.07 0.22 0.57 0.03 1.29 1.62 0.08 2.25 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.01 0.03 0.07 0.22 0.57 0.03 1.29 1.62 0.08 2.25 s orbitals: 0.01 0.03 0.07 0.22 0.57 0.03 1.29 1.62 0.08 2.25 -------------------------------------------------------------------------------------------- ATOM# 17H : -0.04 0.00 -0.04 -0.06 0.00 0.00 -0.01 -0.03 0.00 -0.06 s orbitals: -0.04 0.00 -0.04 -0.06 0.00 0.00 -0.01 -0.03 0.00 -0.06 -------------------------------------------------------------------------------------------- ATOM# 18H : -0.04 0.00 -0.04 -0.06 0.00 0.00 -0.01 -0.03 0.00 -0.06 s orbitals: -0.04 0.00 -0.04 -0.06 0.00 0.00 -0.01 -0.03 0.00 -0.06 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.10 0.00 0.03 0.07 0.00 0.01 0.00 0.48 0.01 1.16 s orbitals: 0.10 0.00 0.03 0.07 0.00 0.01 0.00 0.48 0.01 1.16 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.10 0.00 0.03 0.07 0.00 0.01 0.00 0.48 0.01 1.16 s orbitals: 0.10 0.00 0.03 0.07 0.00 0.01 0.00 0.48 0.01 1.16 -------------------------------------------------------------------------------------------- ATOM# 21S : 9.60 0.03 0.61 1.43 2.15 0.05 3.89 3.02 0.29 0.66 s orbitals: 9.73 0.02 1.03 2.53 0.03 0.01 -0.14 4.17 0.05 0.08 p orbitals: -3.48 0.00 -1.28 -2.83 0.41 0.01 0.87 -1.49 0.04 0.35 d orbitals: 3.36 0.01 0.86 1.74 1.71 0.03 3.16 0.34 0.20 0.24 -------------------------------------------------------------------------------------------- ATOM# 22S : 9.60 0.03 0.61 1.43 2.15 0.05 3.89 3.02 0.29 0.66 s orbitals: 9.73 0.02 1.03 2.53 0.03 0.01 -0.14 4.17 0.05 0.08 p orbitals: -3.48 0.00 -1.28 -2.83 0.41 0.01 0.87 -1.49 0.04 0.35 d orbitals: 3.36 0.01 0.86 1.74 1.71 0.03 3.16 0.34 0.20 0.24 -------------------------------------------------------------------------------------------- ATOM# 23C : 28.35 0.12 10.73 23.02 0.48 0.03 0.34 8.55 0.07 0.25 s orbitals: 29.76 0.11 10.92 23.52 0.51 0.02 0.33 9.20 0.05 0.21 p orbitals: -1.48 0.00 -0.26 -0.63 -0.05 0.00 -0.02 -0.74 0.00 0.00 d orbitals: 0.07 0.01 0.07 0.14 0.02 0.01 0.03 0.09 0.02 0.04 -------------------------------------------------------------------------------------------- ATOM# 24C : 28.35 0.12 10.73 23.02 0.48 0.03 0.34 8.55 0.07 0.25 s orbitals: 29.76 0.11 10.92 23.52 0.51 0.02 0.33 9.20 0.05 0.21 p orbitals: -1.48 0.00 -0.26 -0.63 -0.05 0.00 -0.02 -0.74 0.00 0.00 d orbitals: 0.07 0.01 0.07 0.14 0.02 0.01 0.03 0.09 0.02 0.04 -------------------------------------------------------------------------------------------- ATOM# 25H : -0.50 0.00 -0.25 -0.46 -0.03 0.01 -0.03 0.83 0.00 -0.01 s orbitals: -0.50 0.00 -0.25 -0.46 -0.03 0.01 -0.03 0.83 0.00 -0.01 -------------------------------------------------------------------------------------------- ATOM# 26H : -0.50 0.00 -0.25 -0.46 -0.03 0.01 -0.03 0.83 0.00 -0.01 s orbitals: -0.50 0.00 -0.25 -0.46 -0.03 0.01 -0.03 0.83 0.00 -0.01 -------------------------------------------------------------------------------------------- ATOM# 27H : -1.05 -0.01 0.10 0.16 0.04 0.01 0.03 0.28 -0.01 -0.03 s orbitals: -1.05 -0.01 0.10 0.16 0.04 0.01 0.03 0.28 -0.01 -0.03 -------------------------------------------------------------------------------------------- ATOM# 28H : -1.05 -0.01 0.10 0.16 0.04 0.01 0.03 0.28 -0.01 -0.03 s orbitals: -1.05 -0.01 0.10 0.16 0.04 0.01 0.03 0.28 -0.01 -0.03 -------------------------------------------------------------------------------------------- ATOM# 29H : -0.62 0.00 0.06 0.06 -0.02 0.01 0.00 0.32 0.00 0.02 s orbitals: -0.62 0.00 0.06 0.06 -0.02 0.01 0.00 0.32 0.00 0.02 -------------------------------------------------------------------------------------------- ATOM# 30H : -0.62 0.00 0.06 0.06 -0.02 0.01 0.00 0.32 0.00 0.02 s orbitals: -0.62 0.00 0.06 0.06 -0.02 0.01 0.00 0.32 0.00 0.02 -------------------------------------------------------------------------------------------- Beta MO: 221 222 223 224 225 226 227 228 229 230 Energy(eV): 34.63 35.79 38.41 38.52 38.52 38.61 39.71 40.55 40.89 42.20 Symmetry: ag ag ag au ag au au ag ag au ============================================================================================ ATOM# 1Cu: 1.80 17.00 -1.28 0.03 0.03 -0.92 1.49 1.57 4.53 1.37 s orbitals: 0.00 0.01 -0.44 0.00 0.00 -0.10 0.00 -0.62 -0.04 -0.39 p orbitals: 0.01 0.66 -1.10 0.00 0.00 -0.91 0.32 -0.13 0.02 -0.69 d orbitals: 1.79 16.33 0.26 0.03 0.03 0.09 1.17 2.33 4.56 2.45 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 1.80 17.00 -1.28 0.03 0.03 -0.92 1.49 1.57 4.53 1.37 s orbitals: 0.00 0.01 -0.44 0.00 0.00 -0.10 0.00 -0.62 -0.04 -0.39 p orbitals: 0.01 0.66 -1.10 0.00 0.00 -0.91 0.32 -0.13 0.02 -0.69 d orbitals: 1.79 16.33 0.26 0.03 0.03 0.09 1.17 2.33 4.56 2.45 -------------------------------------------------------------------------------------------- ATOM# 3N : 3.72 28.77 59.82 4.21 4.19 58.37 22.20 15.92 21.21 11.59 s orbitals: 0.00 0.90 55.15 0.01 0.03 54.67 0.18 -0.44 0.03 -0.14 p orbitals: 2.25 26.33 -1.91 0.00 0.00 -2.74 0.49 12.92 1.43 9.97 d orbitals: 1.47 1.54 6.59 4.20 4.16 6.43 21.53 3.44 19.76 1.76 -------------------------------------------------------------------------------------------- ATOM# 4N : 3.72 28.77 59.82 4.21 4.19 58.37 22.20 15.92 21.21 11.59 s orbitals: 0.00 0.90 55.15 0.01 0.03 54.67 0.18 -0.44 0.03 -0.14 p orbitals: 2.25 26.33 -1.91 0.00 0.00 -2.74 0.49 12.92 1.43 9.97 d orbitals: 1.47 1.54 6.59 4.20 4.16 6.43 21.53 3.44 19.76 1.76 -------------------------------------------------------------------------------------------- ATOM# 5N : 20.84 0.32 1.78 5.15 5.50 1.26 6.87 32.63 5.94 37.88 s orbitals: 0.00 0.12 -0.04 0.00 0.01 0.18 0.02 20.25 0.87 17.45 p orbitals: 0.06 0.00 0.43 0.09 0.11 -0.08 0.24 7.72 0.59 12.87 d orbitals: 20.78 0.20 1.39 5.06 5.39 1.15 6.62 4.67 4.48 7.55 -------------------------------------------------------------------------------------------- ATOM# 6N : 20.84 0.32 1.78 5.15 5.50 1.26 6.87 32.63 5.94 37.88 s orbitals: 0.00 0.12 -0.04 0.00 0.01 0.18 0.02 20.25 0.87 17.45 p orbitals: 0.06 0.00 0.43 0.09 0.11 -0.08 0.24 7.72 0.59 12.87 d orbitals: 20.78 0.20 1.39 5.06 5.39 1.15 6.62 4.67 4.48 7.55 -------------------------------------------------------------------------------------------- ATOM# 7C : 4.13 1.54 -11.50 15.78 16.20 -10.27 8.52 0.31 8.62 1.03 s orbitals: 0.00 0.22 -4.49 0.00 0.00 -3.99 -0.04 -0.40 0.05 -1.80 p orbitals: -0.08 0.65 -7.16 0.42 0.43 -6.42 0.05 -0.68 0.09 2.87 d orbitals: 4.22 0.67 0.15 15.36 15.78 0.14 8.50 1.39 8.48 -0.03 -------------------------------------------------------------------------------------------- ATOM# 8C : 4.13 1.54 -11.50 15.78 16.20 -10.27 8.52 0.31 8.62 1.03 s orbitals: 0.00 0.22 -4.49 0.00 0.00 -3.99 -0.04 -0.40 0.05 -1.80 p orbitals: -0.08 0.65 -7.16 0.42 0.43 -6.42 0.05 -0.68 0.09 2.87 d orbitals: 4.22 0.67 0.15 15.36 15.78 0.14 8.50 1.39 8.48 -0.03 -------------------------------------------------------------------------------------------- ATOM# 9C : -0.09 -3.22 -7.43 15.20 14.85 -6.90 5.98 -1.72 6.43 -1.90 s orbitals: -0.01 -1.64 -2.14 0.00 0.00 -1.65 0.00 -2.20 -0.10 -1.40 p orbitals: -0.10 -2.79 -5.70 0.51 0.49 -5.80 0.00 -0.46 -0.07 -0.64 d orbitals: 0.02 1.21 0.41 14.69 14.37 0.55 5.98 0.95 6.60 0.15 -------------------------------------------------------------------------------------------- ATOM# 10C : -0.09 -3.22 -7.43 15.20 14.85 -6.90 5.98 -1.72 6.43 -1.90 s orbitals: -0.01 -1.64 -2.14 0.00 0.00 -1.65 0.00 -2.20 -0.10 -1.40 p orbitals: -0.10 -2.79 -5.70 0.51 0.49 -5.80 0.00 -0.46 -0.07 -0.64 d orbitals: 0.02 1.21 0.41 14.69 14.37 0.55 5.98 0.95 6.60 0.15 -------------------------------------------------------------------------------------------- ATOM# 11C : 19.52 -0.29 8.36 9.61 9.20 7.88 4.59 -0.46 3.09 -2.18 s orbitals: 0.00 -0.28 2.32 0.00 0.00 1.95 0.01 -4.20 -0.20 -4.43 p orbitals: 0.16 -0.20 4.65 0.19 0.18 4.83 0.21 3.01 0.21 1.38 d orbitals: 19.36 0.19 1.38 9.42 9.02 1.10 4.37 0.73 3.08 0.87 -------------------------------------------------------------------------------------------- ATOM# 12C : 19.52 -0.29 8.36 9.61 9.20 7.88 4.59 -0.46 3.09 -2.18 s orbitals: 0.00 -0.28 2.32 0.00 0.00 1.95 0.01 -4.20 -0.20 -4.43 p orbitals: 0.16 -0.20 4.65 0.19 0.18 4.83 0.21 3.01 0.21 1.38 d orbitals: 19.36 0.19 1.38 9.42 9.02 1.10 4.37 0.73 3.08 0.87 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 1.19 -0.11 0.00 0.00 -0.14 0.00 -0.38 -0.01 -0.09 s orbitals: 0.00 1.19 -0.11 0.00 0.00 -0.14 0.00 -0.38 -0.01 -0.09 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 1.19 -0.11 0.00 0.00 -0.14 0.00 -0.38 -0.01 -0.09 s orbitals: 0.00 1.19 -0.11 0.00 0.00 -0.14 0.00 -0.38 -0.01 -0.09 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.01 1.26 -0.12 0.00 0.00 -0.07 0.00 0.11 0.01 -0.14 s orbitals: 0.01 1.26 -0.12 0.00 0.00 -0.07 0.00 0.11 0.01 -0.14 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.01 1.26 -0.12 0.00 0.00 -0.07 0.00 0.11 0.01 -0.14 s orbitals: 0.01 1.26 -0.12 0.00 0.00 -0.07 0.00 0.11 0.01 -0.14 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.03 -0.03 0.00 0.00 -0.03 0.00 0.87 0.04 1.69 s orbitals: 0.00 0.03 -0.03 0.00 0.00 -0.03 0.00 0.87 0.04 1.69 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.00 0.03 -0.03 0.00 0.00 -0.03 0.00 0.87 0.04 1.69 s orbitals: 0.00 0.03 -0.03 0.00 0.00 -0.03 0.00 0.87 0.04 1.69 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.02 -0.27 0.00 0.00 -0.26 0.00 0.50 0.02 -0.22 s orbitals: 0.00 0.02 -0.27 0.00 0.00 -0.26 0.00 0.50 0.02 -0.22 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.02 -0.27 0.00 0.00 -0.26 0.00 0.50 0.02 -0.22 s orbitals: 0.00 0.02 -0.27 0.00 0.00 -0.26 0.00 0.50 0.02 -0.22 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.02 2.65 0.23 0.01 0.01 0.61 0.25 0.40 0.08 0.45 s orbitals: 0.01 0.01 0.19 0.00 0.00 0.00 0.03 0.03 0.00 0.00 p orbitals: 0.00 1.08 -0.03 0.01 0.01 0.58 0.13 0.15 0.05 0.34 d orbitals: 0.01 1.57 0.07 0.00 0.00 0.03 0.08 0.22 0.03 0.10 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.02 2.65 0.23 0.01 0.01 0.61 0.25 0.40 0.08 0.45 s orbitals: 0.01 0.01 0.19 0.00 0.00 0.00 0.03 0.03 0.00 0.00 p orbitals: 0.00 1.08 -0.03 0.01 0.01 0.58 0.13 0.15 0.05 0.34 d orbitals: 0.01 1.57 0.07 0.00 0.00 0.03 0.08 0.22 0.03 0.10 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.04 0.73 0.31 0.00 0.00 0.46 0.09 0.14 0.04 0.53 s orbitals: 0.03 0.01 0.23 0.00 0.00 0.01 0.00 0.00 0.00 0.01 p orbitals: 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 d orbitals: 0.01 0.73 0.10 0.00 0.00 0.45 0.09 0.15 0.04 0.50 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.04 0.73 0.31 0.00 0.00 0.46 0.09 0.14 0.04 0.53 s orbitals: 0.03 0.01 0.23 0.00 0.00 0.01 0.00 0.00 0.00 0.01 p orbitals: 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 d orbitals: 0.01 0.73 0.10 0.00 0.00 0.45 0.09 0.15 0.04 0.50 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.05 0.00 0.00 s orbitals: 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.05 0.00 0.00 s orbitals: 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.00 s orbitals: 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.00 s orbitals: 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 s orbitals: 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 s orbitals: 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -------------------------------------------------------------------------------------------- Beta MO: 231 232 233 234 235 236 237 238 239 240 Energy(eV): 43.10 43.21 43.55 43.56 45.37 46.32 47.82 49.46 49.48 49.92 Symmetry: ag au au ag ag au ag au au ag ============================================================================================ ATOM# 1Cu: 0.01 0.13 -0.12 0.45 0.93 1.21 1.44 1.07 1.75 0.19 s orbitals: 0.00 0.00 -0.04 0.00 -0.08 -0.05 -0.15 0.00 -0.02 -0.02 p orbitals: -0.03 0.05 -0.08 0.00 0.27 0.07 1.28 0.85 0.16 0.09 d orbitals: 0.04 0.08 0.00 0.45 0.74 1.19 0.31 0.23 1.62 0.12 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.01 0.13 -0.12 0.45 0.93 1.21 1.44 1.07 1.75 0.19 s orbitals: 0.00 0.00 -0.04 0.00 -0.08 -0.05 -0.15 0.00 -0.02 -0.02 p orbitals: -0.03 0.05 -0.08 0.00 0.27 0.07 1.28 0.85 0.16 0.09 d orbitals: 0.04 0.08 0.00 0.45 0.74 1.19 0.31 0.23 1.62 0.12 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.16 0.05 1.13 0.46 8.59 6.27 16.89 1.05 11.51 0.83 s orbitals: 0.06 0.00 0.49 0.00 1.19 0.13 -0.10 0.15 1.69 0.32 p orbitals: 0.03 0.02 0.32 0.44 0.25 -0.69 3.44 0.72 8.22 0.40 d orbitals: 0.07 0.02 0.32 0.02 7.16 6.83 13.56 0.18 1.61 0.11 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.16 0.05 1.13 0.46 8.59 6.27 16.89 1.05 11.51 0.83 s orbitals: 0.06 0.00 0.49 0.00 1.19 0.13 -0.10 0.15 1.69 0.32 p orbitals: 0.03 0.02 0.32 0.44 0.25 -0.69 3.44 0.72 8.22 0.40 d orbitals: 0.07 0.02 0.32 0.02 7.16 6.83 13.56 0.18 1.61 0.11 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.30 0.04 0.37 0.10 13.06 7.74 13.80 1.21 14.52 1.18 s orbitals: 0.14 0.02 0.04 0.07 0.24 0.21 5.58 0.31 3.97 0.28 p orbitals: 0.11 0.01 0.23 0.02 2.58 -0.04 7.59 0.68 7.40 0.52 d orbitals: 0.05 0.01 0.10 0.01 10.24 7.57 0.63 0.22 3.15 0.38 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.30 0.04 0.37 0.10 13.06 7.74 13.80 1.21 14.52 1.18 s orbitals: 0.14 0.02 0.04 0.07 0.24 0.21 5.58 0.31 3.97 0.28 p orbitals: 0.11 0.01 0.23 0.02 2.58 -0.04 7.59 0.68 7.40 0.52 d orbitals: 0.05 0.01 0.10 0.01 10.24 7.57 0.63 0.22 3.15 0.38 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.08 0.00 0.13 0.08 5.77 10.93 14.82 0.90 9.08 0.72 s orbitals: -0.01 0.00 0.03 0.05 -1.46 0.77 2.68 0.04 0.68 0.05 p orbitals: 0.09 0.00 0.09 -0.01 0.52 1.09 4.20 0.03 0.23 0.00 d orbitals: 0.01 0.01 0.01 0.04 6.70 9.06 7.94 0.83 8.17 0.67 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.08 0.00 0.13 0.08 5.77 10.93 14.82 0.90 9.08 0.72 s orbitals: -0.01 0.00 0.03 0.05 -1.46 0.77 2.68 0.04 0.68 0.05 p orbitals: 0.09 0.00 0.09 -0.01 0.52 1.09 4.20 0.03 0.23 0.00 d orbitals: 0.01 0.01 0.01 0.04 6.70 9.06 7.94 0.83 8.17 0.67 -------------------------------------------------------------------------------------------- ATOM# 9C : -0.03 0.01 -0.05 -0.06 10.19 14.09 1.95 -0.61 -6.16 -0.46 s orbitals: -0.02 0.00 -0.01 0.02 0.84 1.34 -1.54 -0.23 -2.46 -0.20 p orbitals: -0.02 0.00 -0.04 -0.09 0.52 1.40 -2.91 -0.44 -4.83 -0.31 d orbitals: 0.01 0.01 0.01 0.01 8.83 11.35 6.40 0.06 1.14 0.06 -------------------------------------------------------------------------------------------- ATOM# 10C : -0.03 0.01 -0.05 -0.06 10.19 14.09 1.95 -0.61 -6.16 -0.46 s orbitals: -0.02 0.00 -0.01 0.02 0.84 1.34 -1.54 -0.23 -2.46 -0.20 p orbitals: -0.02 0.00 -0.04 -0.09 0.52 1.40 -2.91 -0.44 -4.83 -0.31 d orbitals: 0.01 0.01 0.01 0.01 8.83 11.35 6.40 0.06 1.14 0.06 -------------------------------------------------------------------------------------------- ATOM# 11C : -0.05 0.01 -0.07 -0.01 7.99 8.51 -1.41 1.06 10.66 1.70 s orbitals: -0.04 0.00 -0.05 -0.01 0.79 0.33 -2.54 -0.05 -0.79 -0.01 p orbitals: -0.02 0.01 -0.04 -0.02 1.21 0.57 -3.54 -0.09 -0.98 0.02 d orbitals: 0.01 0.00 0.03 0.02 6.00 7.60 4.67 1.20 12.43 1.68 -------------------------------------------------------------------------------------------- ATOM# 12C : -0.05 0.01 -0.07 -0.01 7.99 8.51 -1.41 1.06 10.66 1.70 s orbitals: -0.04 0.00 -0.05 -0.01 0.79 0.33 -2.54 -0.05 -0.79 -0.01 p orbitals: -0.02 0.01 -0.04 -0.02 1.21 0.57 -3.54 -0.09 -0.98 0.02 d orbitals: 0.01 0.00 0.03 0.02 6.00 7.60 4.67 1.20 12.43 1.68 -------------------------------------------------------------------------------------------- ATOM# 13H : -0.01 0.00 0.10 0.06 1.08 0.18 0.42 0.06 0.88 0.05 s orbitals: -0.01 0.00 0.10 0.06 1.08 0.18 0.42 0.06 0.88 0.05 -------------------------------------------------------------------------------------------- ATOM# 14H : -0.01 0.00 0.10 0.06 1.08 0.18 0.42 0.06 0.88 0.05 s orbitals: -0.01 0.00 0.10 0.06 1.08 0.18 0.42 0.06 0.88 0.05 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.00 0.06 0.08 0.55 0.18 0.04 -0.01 -0.24 -0.02 s orbitals: 0.00 0.00 0.06 0.08 0.55 0.18 0.04 -0.01 -0.24 -0.02 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.00 0.06 0.08 0.55 0.18 0.04 -0.01 -0.24 -0.02 s orbitals: 0.00 0.00 0.06 0.08 0.55 0.18 0.04 -0.01 -0.24 -0.02 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.01 0.00 0.01 0.00 1.67 0.53 0.34 0.11 1.35 0.11 s orbitals: 0.01 0.00 0.01 0.00 1.67 0.53 0.34 0.11 1.35 0.11 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.01 0.00 0.01 0.00 1.67 0.53 0.34 0.11 1.35 0.11 s orbitals: 0.01 0.00 0.01 0.00 1.67 0.53 0.34 0.11 1.35 0.11 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.00 0.00 0.00 -0.14 0.34 -0.09 0.09 0.91 0.14 s orbitals: 0.00 0.00 0.00 0.00 -0.14 0.34 -0.09 0.09 0.91 0.14 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.00 0.00 0.00 -0.14 0.34 -0.09 0.09 0.91 0.14 s orbitals: 0.00 0.00 0.00 0.00 -0.14 0.34 -0.09 0.09 0.91 0.14 -------------------------------------------------------------------------------------------- ATOM# 21S : 6.29 4.88 4.38 4.89 0.16 0.03 1.27 34.28 4.55 33.55 s orbitals: 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.09 0.01 0.07 p orbitals: 4.37 2.85 2.41 2.73 0.14 0.02 1.23 34.16 4.52 33.39 d orbitals: 1.90 2.05 1.96 2.16 0.04 0.01 0.04 0.04 0.03 0.08 -------------------------------------------------------------------------------------------- ATOM# 22S : 6.29 4.88 4.38 4.89 0.16 0.03 1.27 34.28 4.55 33.55 s orbitals: 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.09 0.01 0.07 p orbitals: 4.37 2.85 2.41 2.73 0.14 0.02 1.23 34.16 4.52 33.39 d orbitals: 1.90 2.05 1.96 2.16 0.04 0.01 0.04 0.04 0.03 0.08 -------------------------------------------------------------------------------------------- ATOM# 23C : 43.30 44.94 44.08 44.02 0.14 0.02 0.48 10.17 1.12 11.46 s orbitals: 0.02 0.02 0.00 0.00 0.01 0.00 0.00 -0.21 -0.02 -0.18 p orbitals: 0.44 0.49 0.32 0.46 0.00 0.01 -0.01 0.87 0.09 1.22 d orbitals: 42.84 44.43 43.76 43.56 0.13 0.01 0.49 9.52 1.05 10.42 -------------------------------------------------------------------------------------------- ATOM# 24C : 43.30 44.94 44.08 44.02 0.14 0.02 0.48 10.17 1.12 11.46 s orbitals: 0.02 0.02 0.00 0.00 0.01 0.00 0.00 -0.21 -0.02 -0.18 p orbitals: 0.44 0.49 0.32 0.46 0.00 0.01 -0.01 0.87 0.09 1.22 d orbitals: 42.84 44.43 43.76 43.56 0.13 0.01 0.49 9.52 1.05 10.42 -------------------------------------------------------------------------------------------- ATOM# 25H : -0.01 -0.04 0.00 0.00 0.00 0.00 0.02 0.22 0.02 0.27 s orbitals: -0.01 -0.04 0.00 0.00 0.00 0.00 0.02 0.22 0.02 0.27 -------------------------------------------------------------------------------------------- ATOM# 26H : -0.01 -0.04 0.00 0.00 0.00 0.00 0.02 0.22 0.02 0.27 s orbitals: -0.01 -0.04 0.00 0.00 0.00 0.00 0.02 0.22 0.02 0.27 -------------------------------------------------------------------------------------------- ATOM# 27H : -0.03 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.20 0.01 0.14 s orbitals: -0.03 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.20 0.01 0.14 -------------------------------------------------------------------------------------------- ATOM# 28H : -0.03 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.20 0.01 0.14 s orbitals: -0.03 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.20 0.01 0.14 -------------------------------------------------------------------------------------------- ATOM# 29H : -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.18 0.04 0.15 s orbitals: -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.18 0.04 0.15 -------------------------------------------------------------------------------------------- ATOM# 30H : -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.18 0.04 0.15 s orbitals: -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.18 0.04 0.15 -------------------------------------------------------------------------------------------- Beta MO: 241 242 243 244 245 246 247 248 249 250 Energy(eV): 50.89 51.07 51.20 51.83 52.09 52.76 52.86 53.22 53.81 54.41 Symmetry: ag ag au ag au au ag ag au ag ============================================================================================ ATOM# 1Cu: 0.63 0.11 0.95 0.01 1.26 0.33 -0.33 0.44 1.83 3.79 s orbitals: 0.00 0.00 0.05 0.01 0.31 0.09 0.15 0.07 0.00 0.00 p orbitals: 0.41 -0.10 0.61 0.07 0.22 0.18 -0.53 0.16 1.44 3.57 d orbitals: 0.22 0.21 0.29 -0.07 0.72 0.07 0.05 0.21 0.40 0.22 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.63 0.11 0.95 0.01 1.26 0.33 -0.33 0.44 1.83 3.79 s orbitals: 0.00 0.00 0.05 0.01 0.31 0.09 0.15 0.07 0.00 0.00 p orbitals: 0.41 -0.10 0.61 0.07 0.22 0.18 -0.53 0.16 1.44 3.57 d orbitals: 0.22 0.21 0.29 -0.07 0.72 0.07 0.05 0.21 0.40 0.22 -------------------------------------------------------------------------------------------- ATOM# 3N : 9.40 2.97 4.13 2.80 7.38 7.56 1.54 7.28 7.66 6.73 s orbitals: 1.39 0.52 0.09 1.18 0.69 0.36 0.02 0.95 0.08 0.03 p orbitals: 0.42 0.98 0.30 0.89 1.77 3.05 0.80 1.07 3.56 2.74 d orbitals: 7.58 1.46 3.74 0.72 4.92 4.14 0.72 5.26 4.02 3.96 -------------------------------------------------------------------------------------------- ATOM# 4N : 9.40 2.97 4.13 2.80 7.38 7.56 1.54 7.28 7.66 6.73 s orbitals: 1.39 0.52 0.09 1.18 0.69 0.36 0.02 0.95 0.08 0.03 p orbitals: 0.42 0.98 0.30 0.89 1.77 3.05 0.80 1.07 3.56 2.74 d orbitals: 7.58 1.46 3.74 0.72 4.92 4.14 0.72 5.26 4.02 3.96 -------------------------------------------------------------------------------------------- ATOM# 5N : 3.34 3.17 4.25 9.88 4.52 12.48 4.82 11.74 11.03 8.94 s orbitals: 0.68 0.30 -0.02 -0.01 0.10 0.33 0.11 0.29 0.43 0.27 p orbitals: 1.53 0.23 0.53 2.27 0.78 2.99 1.27 2.23 2.07 1.11 d orbitals: 1.13 2.65 3.74 7.62 3.64 9.16 3.43 9.22 8.53 7.56 -------------------------------------------------------------------------------------------- ATOM# 6N : 3.34 3.17 4.25 9.88 4.52 12.48 4.82 11.74 11.03 8.94 s orbitals: 0.68 0.30 -0.02 -0.01 0.10 0.33 0.11 0.29 0.43 0.27 p orbitals: 1.53 0.23 0.53 2.27 0.78 2.99 1.27 2.23 2.07 1.11 d orbitals: 1.13 2.65 3.74 7.62 3.64 9.16 3.43 9.22 8.53 7.56 -------------------------------------------------------------------------------------------- ATOM# 7C : 5.06 8.20 7.14 3.18 6.76 7.58 3.60 6.24 6.76 8.14 s orbitals: 0.11 0.03 0.38 0.58 0.23 -0.04 0.07 -0.05 0.32 0.00 p orbitals: 0.45 -0.09 0.52 0.62 0.51 -0.18 0.16 0.10 -0.06 -0.09 d orbitals: 4.50 8.26 6.23 1.98 6.03 7.80 3.36 6.20 6.50 8.23 -------------------------------------------------------------------------------------------- ATOM# 8C : 5.06 8.20 7.14 3.18 6.76 7.58 3.60 6.24 6.76 8.14 s orbitals: 0.11 0.03 0.38 0.58 0.23 -0.04 0.07 -0.05 0.32 0.00 p orbitals: 0.45 -0.09 0.52 0.62 0.51 -0.18 0.16 0.10 -0.06 -0.09 d orbitals: 4.50 8.26 6.23 1.98 6.03 7.80 3.36 6.20 6.50 8.23 -------------------------------------------------------------------------------------------- ATOM# 9C : 5.35 2.53 12.01 7.88 2.10 7.95 3.33 2.79 16.25 11.81 s orbitals: -0.56 0.39 -0.03 0.03 0.49 -0.51 0.07 -0.57 0.09 0.09 p orbitals: -0.14 0.38 0.48 -0.47 0.30 -0.53 -0.09 -0.22 -0.36 0.28 d orbitals: 6.04 1.76 11.55 8.31 1.31 8.99 3.36 3.58 16.52 11.44 -------------------------------------------------------------------------------------------- ATOM# 10C : 5.35 2.53 12.01 7.88 2.10 7.95 3.33 2.79 16.25 11.81 s orbitals: -0.56 0.39 -0.03 0.03 0.49 -0.51 0.07 -0.57 0.09 0.09 p orbitals: -0.14 0.38 0.48 -0.47 0.30 -0.53 -0.09 -0.22 -0.36 0.28 d orbitals: 6.04 1.76 11.55 8.31 1.31 8.99 3.36 3.58 16.52 11.44 -------------------------------------------------------------------------------------------- ATOM# 11C : 18.19 8.84 15.80 8.83 9.65 2.97 2.13 2.88 4.01 4.13 s orbitals: 0.08 0.00 0.00 0.51 -0.02 0.51 -0.05 0.30 0.69 0.53 p orbitals: 0.46 0.51 0.42 0.15 0.09 0.33 -0.03 0.42 0.22 0.42 d orbitals: 17.65 8.33 15.38 8.17 9.58 2.13 2.21 2.16 3.11 3.18 -------------------------------------------------------------------------------------------- ATOM# 12C : 18.19 8.84 15.80 8.83 9.65 2.97 2.13 2.88 4.01 4.13 s orbitals: 0.08 0.00 0.00 0.51 -0.02 0.51 -0.05 0.30 0.69 0.53 p orbitals: 0.46 0.51 0.42 0.15 0.09 0.33 -0.03 0.42 0.22 0.42 d orbitals: 17.65 8.33 15.38 8.17 9.58 2.13 2.21 2.16 3.11 3.18 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.29 0.02 0.08 0.04 0.04 0.57 0.15 0.47 0.40 0.57 s orbitals: 0.29 0.02 0.08 0.04 0.04 0.57 0.15 0.47 0.40 0.57 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.29 0.02 0.08 0.04 0.04 0.57 0.15 0.47 0.40 0.57 s orbitals: 0.29 0.02 0.08 0.04 0.04 0.57 0.15 0.47 0.40 0.57 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.65 0.03 1.25 0.29 0.15 0.12 0.14 -0.02 0.35 0.33 s orbitals: 0.65 0.03 1.25 0.29 0.15 0.12 0.14 -0.02 0.35 0.33 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.65 0.03 1.25 0.29 0.15 0.12 0.14 -0.02 0.35 0.33 s orbitals: 0.65 0.03 1.25 0.29 0.15 0.12 0.14 -0.02 0.35 0.33 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.43 0.01 0.00 0.15 0.00 2.08 0.74 1.95 0.30 0.38 s orbitals: 0.43 0.01 0.00 0.15 0.00 2.08 0.74 1.95 0.30 0.38 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.43 0.01 0.00 0.15 0.00 2.08 0.74 1.95 0.30 0.38 s orbitals: 0.43 0.01 0.00 0.15 0.00 2.08 0.74 1.95 0.30 0.38 -------------------------------------------------------------------------------------------- ATOM# 19H : 1.81 0.02 0.56 0.01 0.18 0.00 0.02 0.03 0.00 0.05 s orbitals: 1.81 0.02 0.56 0.01 0.18 0.00 0.02 0.03 0.00 0.05 -------------------------------------------------------------------------------------------- ATOM# 20H : 1.81 0.02 0.56 0.01 0.18 0.00 0.02 0.03 0.00 0.05 s orbitals: 1.81 0.02 0.56 0.01 0.18 0.00 0.02 0.03 0.00 0.05 -------------------------------------------------------------------------------------------- ATOM# 21S : 3.63 21.56 3.49 15.39 16.67 7.69 28.79 13.69 1.29 4.15 s orbitals: 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 p orbitals: 3.60 21.43 3.48 15.33 16.65 7.66 28.68 13.62 1.26 4.15 d orbitals: 0.03 0.14 0.01 0.05 0.02 0.04 0.09 0.07 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 22S : 3.63 21.56 3.49 15.39 16.67 7.69 28.79 13.69 1.29 4.15 s orbitals: 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 p orbitals: 3.60 21.43 3.48 15.33 16.65 7.66 28.68 13.62 1.26 4.15 d orbitals: 0.03 0.14 0.01 0.05 0.02 0.04 0.09 0.07 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 23C : 1.19 2.47 0.35 1.47 1.26 0.64 4.89 2.39 0.11 0.88 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.08 0.00 0.00 p orbitals: 0.20 0.01 0.00 0.01 -0.01 -0.01 0.08 -0.01 0.00 0.02 d orbitals: 0.98 2.46 0.35 1.45 1.28 0.66 4.56 2.31 0.11 0.86 -------------------------------------------------------------------------------------------- ATOM# 24C : 1.19 2.47 0.35 1.47 1.26 0.64 4.89 2.39 0.11 0.88 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.08 0.00 0.00 p orbitals: 0.20 0.01 0.00 0.01 -0.01 -0.01 0.08 -0.01 0.00 0.02 d orbitals: 0.98 2.46 0.35 1.45 1.28 0.66 4.56 2.31 0.11 0.86 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 0.00 s orbitals: 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 0.00 s orbitals: 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.01 0.06 0.01 0.02 0.02 0.00 0.09 0.01 0.00 0.06 s orbitals: 0.01 0.06 0.01 0.02 0.02 0.00 0.09 0.01 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.01 0.06 0.01 0.02 0.02 0.00 0.09 0.01 0.00 0.06 s orbitals: 0.01 0.06 0.01 0.02 0.02 0.00 0.09 0.01 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.02 0.02 0.00 0.05 0.01 0.02 0.04 0.08 0.00 0.04 s orbitals: 0.02 0.02 0.00 0.05 0.01 0.02 0.04 0.08 0.00 0.04 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.02 0.02 0.00 0.05 0.01 0.02 0.04 0.08 0.00 0.04 s orbitals: 0.02 0.02 0.00 0.05 0.01 0.02 0.04 0.08 0.00 0.04 -------------------------------------------------------------------------------------------- Beta MO: 251 252 253 254 255 256 257 258 259 260 Energy(eV): 54.73 55.08 55.63 56.36 56.38 56.40 57.40 57.41 58.13 58.32 Symmetry: au ag au au au ag au ag au ag ============================================================================================ ATOM# 1Cu: 27.98 42.38 6.36 9.64 2.71 0.22 0.23 0.45 2.85 1.22 s orbitals: 0.00 0.00 0.41 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 p orbitals: 27.83 42.34 0.23 9.29 2.61 0.16 0.22 0.45 2.84 1.21 d orbitals: 0.15 0.04 5.72 0.35 0.10 0.05 0.01 0.00 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 27.98 42.38 6.36 9.64 2.71 0.22 0.23 0.45 2.85 1.22 s orbitals: 0.00 0.00 0.41 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 p orbitals: 27.83 42.34 0.23 9.29 2.61 0.16 0.22 0.45 2.84 1.21 d orbitals: 0.15 0.04 5.72 0.35 0.10 0.05 0.01 0.00 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.37 0.67 14.89 2.64 12.18 14.57 1.84 1.70 1.16 2.32 s orbitals: 0.00 0.00 0.76 0.02 0.00 0.00 0.00 0.00 0.12 0.36 p orbitals: 0.08 0.12 3.80 0.08 0.05 0.02 0.08 0.08 0.32 0.31 d orbitals: 0.29 0.55 10.34 2.55 12.13 14.56 1.75 1.62 0.72 1.64 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.37 0.67 14.89 2.64 12.18 14.57 1.84 1.70 1.16 2.32 s orbitals: 0.00 0.00 0.76 0.02 0.00 0.00 0.00 0.00 0.12 0.36 p orbitals: 0.08 0.12 3.80 0.08 0.05 0.02 0.08 0.08 0.32 0.31 d orbitals: 0.29 0.55 10.34 2.55 12.13 14.56 1.75 1.62 0.72 1.64 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.13 0.57 4.00 3.49 11.97 15.26 6.52 6.71 0.51 -0.27 s orbitals: 0.00 0.01 0.07 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 p orbitals: 0.01 0.02 0.32 0.01 0.02 0.01 0.21 0.21 -0.21 -0.29 d orbitals: 0.11 0.54 3.61 3.47 11.95 15.25 6.31 6.50 0.72 0.04 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.13 0.57 4.00 3.49 11.97 15.26 6.52 6.71 0.51 -0.27 s orbitals: 0.00 0.01 0.07 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 p orbitals: 0.01 0.02 0.32 0.01 0.02 0.01 0.21 0.21 -0.21 -0.29 d orbitals: 0.11 0.54 3.61 3.47 11.95 15.25 6.31 6.50 0.72 0.04 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.09 0.93 4.67 1.36 6.60 7.13 12.57 12.57 8.25 6.15 s orbitals: -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.78 0.58 p orbitals: 0.01 0.09 -0.15 0.01 0.11 0.10 0.08 0.08 0.45 0.22 d orbitals: 0.09 0.85 4.78 1.35 6.50 7.03 12.50 12.49 7.03 5.34 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.09 0.93 4.67 1.36 6.60 7.13 12.57 12.57 8.25 6.15 s orbitals: -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.78 0.58 p orbitals: 0.01 0.09 -0.15 0.01 0.11 0.10 0.08 0.08 0.45 0.22 d orbitals: 0.09 0.85 4.78 1.35 6.50 7.03 12.50 12.49 7.03 5.34 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.25 0.98 1.29 1.70 2.41 3.45 15.24 15.19 17.92 21.31 s orbitals: 0.00 0.01 0.06 0.00 0.00 0.00 0.00 0.00 1.98 2.10 p orbitals: 0.00 0.11 0.20 0.10 0.15 0.19 0.01 0.01 1.13 0.95 d orbitals: 0.25 0.86 1.04 1.60 2.26 3.25 15.23 15.18 14.81 18.26 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.25 0.98 1.29 1.70 2.41 3.45 15.24 15.19 17.92 21.31 s orbitals: 0.00 0.01 0.06 0.00 0.00 0.00 0.00 0.00 1.98 2.10 p orbitals: 0.00 0.11 0.20 0.10 0.15 0.19 0.01 0.01 1.13 0.95 d orbitals: 0.25 0.86 1.04 1.60 2.26 3.25 15.23 15.18 14.81 18.26 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.16 0.57 2.30 1.26 7.67 8.89 13.07 13.13 10.70 13.23 s orbitals: 0.00 0.04 0.05 0.02 0.01 0.00 0.00 0.00 0.73 1.08 p orbitals: 0.00 0.04 0.33 0.04 0.06 0.07 0.06 0.06 0.24 0.39 d orbitals: 0.16 0.50 1.92 1.20 7.60 8.82 13.01 13.06 9.73 11.76 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.16 0.57 2.30 1.26 7.67 8.89 13.07 13.13 10.70 13.23 s orbitals: 0.00 0.04 0.05 0.02 0.01 0.00 0.00 0.00 0.73 1.08 p orbitals: 0.00 0.04 0.33 0.04 0.06 0.07 0.06 0.06 0.24 0.39 d orbitals: 0.16 0.50 1.92 1.20 7.60 8.82 13.01 13.06 9.73 11.76 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.01 0.03 0.26 0.02 0.00 0.00 0.00 0.00 0.07 0.12 s orbitals: 0.01 0.03 0.26 0.02 0.00 0.00 0.00 0.00 0.07 0.12 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.01 0.03 0.26 0.02 0.00 0.00 0.00 0.00 0.07 0.12 s orbitals: 0.01 0.03 0.26 0.02 0.00 0.00 0.00 0.00 0.07 0.12 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.02 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.20 0.48 s orbitals: 0.02 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.20 0.48 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.02 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.20 0.48 s orbitals: 0.02 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.20 0.48 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.01 0.63 0.02 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.01 0.63 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.00 0.01 0.63 0.02 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.01 0.63 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.01 0.19 0.00 0.00 0.00 0.00 0.00 0.23 0.30 s orbitals: 0.00 0.01 0.19 0.00 0.00 0.00 0.00 0.00 0.23 0.30 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.01 0.19 0.00 0.00 0.00 0.00 0.00 0.23 0.30 s orbitals: 0.00 0.01 0.19 0.00 0.00 0.00 0.00 0.00 0.23 0.30 -------------------------------------------------------------------------------------------- ATOM# 21S : 5.42 1.35 13.58 23.84 5.06 0.16 0.12 0.01 0.68 0.31 s orbitals: 0.13 0.00 0.00 0.08 0.01 0.01 0.00 0.00 0.01 0.00 p orbitals: 4.92 1.32 13.21 23.25 4.94 0.16 0.12 0.01 0.51 0.27 d orbitals: 0.37 0.02 0.37 0.51 0.11 0.00 0.00 0.00 0.16 0.03 -------------------------------------------------------------------------------------------- ATOM# 22S : 5.42 1.35 13.58 23.84 5.06 0.16 0.12 0.01 0.68 0.31 s orbitals: 0.13 0.00 0.00 0.08 0.01 0.01 0.00 0.00 0.01 0.00 p orbitals: 4.92 1.32 13.21 23.25 4.94 0.16 0.12 0.01 0.51 0.27 d orbitals: 0.37 0.02 0.37 0.51 0.11 0.00 0.00 0.00 0.16 0.03 -------------------------------------------------------------------------------------------- ATOM# 23C : 14.38 2.22 1.64 5.91 1.35 0.28 0.37 0.21 6.71 4.30 s orbitals: 0.09 0.00 0.00 0.23 0.05 0.01 0.00 0.00 0.08 0.01 p orbitals: 0.12 0.08 0.00 -0.05 -0.01 0.00 0.00 0.00 0.08 0.08 d orbitals: 14.17 2.14 1.64 5.72 1.31 0.27 0.36 0.21 6.56 4.20 -------------------------------------------------------------------------------------------- ATOM# 24C : 14.38 2.22 1.64 5.91 1.35 0.28 0.37 0.21 6.71 4.30 s orbitals: 0.09 0.00 0.00 0.23 0.05 0.01 0.00 0.00 0.08 0.01 p orbitals: 0.12 0.08 0.00 -0.05 -0.01 0.00 0.00 0.00 0.08 0.08 d orbitals: 14.17 2.14 1.64 5.72 1.31 0.27 0.36 0.21 6.56 4.20 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.38 0.00 0.00 0.01 0.00 0.03 0.02 0.01 0.54 0.20 s orbitals: 0.38 0.00 0.00 0.01 0.00 0.03 0.02 0.01 0.54 0.20 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.38 0.00 0.00 0.01 0.00 0.03 0.02 0.01 0.54 0.20 s orbitals: 0.38 0.00 0.00 0.01 0.00 0.03 0.02 0.01 0.54 0.20 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.41 0.12 0.06 0.02 0.03 0.00 0.01 0.02 0.03 0.32 s orbitals: 0.41 0.12 0.06 0.02 0.03 0.00 0.01 0.02 0.03 0.32 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.41 0.12 0.06 0.02 0.03 0.00 0.01 0.02 0.03 0.32 s orbitals: 0.41 0.12 0.06 0.02 0.03 0.00 0.01 0.02 0.03 0.32 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.39 0.13 0.10 0.09 0.00 0.01 0.00 0.01 0.14 0.03 s orbitals: 0.39 0.13 0.10 0.09 0.00 0.01 0.00 0.01 0.14 0.03 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.39 0.13 0.10 0.09 0.00 0.01 0.00 0.01 0.14 0.03 s orbitals: 0.39 0.13 0.10 0.09 0.00 0.01 0.00 0.01 0.14 0.03 -------------------------------------------------------------------------------------------- Beta MO: 261 262 263 264 265 266 267 268 269 270 Energy(eV): 58.42 58.54 58.57 58.70 58.80 58.89 59.35 59.87 59.88 60.57 Symmetry: au ag ag au ag au ag au ag au ============================================================================================ ATOM# 1Cu: 0.36 3.98 0.89 3.48 0.34 1.54 0.15 0.00 0.01 13.20 s orbitals: 0.00 0.00 0.05 -0.01 0.01 0.01 0.12 0.00 0.00 0.00 p orbitals: 0.13 3.94 0.57 3.44 0.31 1.43 -0.01 0.00 0.01 13.23 d orbitals: 0.23 0.04 0.27 0.05 0.02 0.11 0.04 0.00 0.00 -0.03 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.36 3.98 0.89 3.48 0.34 1.54 0.15 0.00 0.01 13.20 s orbitals: 0.00 0.00 0.05 -0.01 0.01 0.01 0.12 0.00 0.00 0.00 p orbitals: 0.13 3.94 0.57 3.44 0.31 1.43 -0.01 0.00 0.01 13.23 d orbitals: 0.23 0.04 0.27 0.05 0.02 0.11 0.04 0.00 0.00 -0.03 -------------------------------------------------------------------------------------------- ATOM# 3N : 0.18 0.15 0.30 3.95 8.67 5.73 0.13 1.53 1.51 0.66 s orbitals: 0.01 0.02 0.00 0.68 1.96 1.50 0.11 0.00 0.00 0.00 p orbitals: 0.03 0.00 0.07 0.88 1.48 0.53 -0.01 0.00 0.00 0.24 d orbitals: 0.13 0.13 0.22 2.39 5.23 3.69 0.03 1.53 1.50 0.43 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.18 0.15 0.30 3.95 8.67 5.73 0.13 1.53 1.51 0.66 s orbitals: 0.01 0.02 0.00 0.68 1.96 1.50 0.11 0.00 0.00 0.00 p orbitals: 0.03 0.00 0.07 0.88 1.48 0.53 -0.01 0.00 0.00 0.24 d orbitals: 0.13 0.13 0.22 2.39 5.23 3.69 0.03 1.53 1.50 0.43 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.26 0.09 0.27 1.41 9.94 8.24 0.30 13.90 13.89 0.31 s orbitals: 0.02 0.01 0.02 0.40 2.34 2.06 0.05 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.14 1.58 1.37 0.02 0.37 0.37 0.00 d orbitals: 0.23 0.07 0.26 0.86 6.02 4.81 0.23 13.53 13.52 0.31 -------------------------------------------------------------------------------------------- ATOM# 6N : 0.26 0.09 0.27 1.41 9.94 8.24 0.30 13.90 13.89 0.31 s orbitals: 0.02 0.01 0.02 0.40 2.34 2.06 0.05 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.14 1.58 1.37 0.02 0.37 0.37 0.00 d orbitals: 0.23 0.07 0.26 0.86 6.02 4.81 0.23 13.53 13.52 0.31 -------------------------------------------------------------------------------------------- ATOM# 7C : 0.29 0.04 1.50 0.59 16.14 15.91 0.48 10.01 9.80 0.15 s orbitals: -0.01 0.00 0.08 0.09 1.83 1.77 0.03 0.00 0.00 -0.04 p orbitals: 0.01 0.01 0.01 -0.12 0.49 0.37 0.00 0.13 0.13 0.06 d orbitals: 0.30 0.03 1.41 0.63 13.82 13.76 0.46 9.88 9.67 0.13 -------------------------------------------------------------------------------------------- ATOM# 8C : 0.29 0.04 1.50 0.59 16.14 15.91 0.48 10.01 9.80 0.15 s orbitals: -0.01 0.00 0.08 0.09 1.83 1.77 0.03 0.00 0.00 -0.04 p orbitals: 0.01 0.01 0.01 -0.12 0.49 0.37 0.00 0.13 0.13 0.06 d orbitals: 0.30 0.03 1.41 0.63 13.82 13.76 0.46 9.88 9.67 0.13 -------------------------------------------------------------------------------------------- ATOM# 9C : 0.20 0.44 1.92 5.46 5.50 4.69 0.30 4.53 4.68 0.34 s orbitals: 0.00 0.02 0.28 0.40 0.02 0.11 0.00 0.00 0.00 -0.02 p orbitals: 0.01 0.02 0.16 0.21 -0.31 -0.30 -0.01 0.02 0.02 0.03 d orbitals: 0.19 0.41 1.48 4.85 5.79 4.88 0.31 4.51 4.66 0.32 -------------------------------------------------------------------------------------------- ATOM# 10C : 0.20 0.44 1.92 5.46 5.50 4.69 0.30 4.53 4.68 0.34 s orbitals: 0.00 0.02 0.28 0.40 0.02 0.11 0.00 0.00 0.00 -0.02 p orbitals: 0.01 0.02 0.16 0.21 -0.31 -0.30 -0.01 0.02 0.02 0.03 d orbitals: 0.19 0.41 1.48 4.85 5.79 4.88 0.31 4.51 4.66 0.32 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.27 0.34 0.85 7.19 7.55 4.95 0.53 19.86 19.61 0.15 s orbitals: 0.03 0.03 0.05 0.66 0.61 0.44 0.05 0.00 0.00 0.01 p orbitals: 0.00 0.01 0.00 0.12 0.02 -0.02 0.01 0.20 0.19 0.01 d orbitals: 0.23 0.29 0.80 6.40 6.91 4.53 0.48 19.66 19.41 0.14 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.27 0.34 0.85 7.19 7.55 4.95 0.53 19.86 19.61 0.15 s orbitals: 0.03 0.03 0.05 0.66 0.61 0.44 0.05 0.00 0.00 0.01 p orbitals: 0.00 0.01 0.00 0.12 0.02 -0.02 0.01 0.20 0.19 0.01 d orbitals: 0.23 0.29 0.80 6.40 6.91 4.53 0.48 19.66 19.41 0.14 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 0.00 0.05 0.00 0.31 0.38 0.00 0.00 0.00 0.01 s orbitals: 0.00 0.00 0.05 0.00 0.31 0.38 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.00 0.05 0.00 0.31 0.38 0.00 0.00 0.00 0.01 s orbitals: 0.00 0.00 0.05 0.00 0.31 0.38 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.02 0.02 0.13 0.00 0.02 0.00 0.00 0.00 0.03 s orbitals: 0.00 0.02 0.02 0.13 0.00 0.02 0.00 0.00 0.00 0.03 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.02 0.02 0.13 0.00 0.02 0.00 0.00 0.00 0.03 s orbitals: 0.00 0.02 0.02 0.13 0.00 0.02 0.00 0.00 0.00 0.03 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.02 0.00 0.01 0.00 0.04 0.05 0.01 0.00 0.00 0.00 s orbitals: 0.02 0.00 0.01 0.00 0.04 0.05 0.01 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.02 0.00 0.01 0.00 0.04 0.05 0.01 0.00 0.00 0.00 s orbitals: 0.02 0.00 0.01 0.00 0.04 0.05 0.01 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.01 0.01 0.01 0.12 0.05 0.03 0.01 0.00 0.00 0.00 s orbitals: 0.01 0.01 0.01 0.12 0.05 0.03 0.01 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.01 0.01 0.01 0.12 0.05 0.03 0.01 0.00 0.00 0.00 s orbitals: 0.01 0.01 0.01 0.12 0.05 0.03 0.01 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.98 0.90 1.86 2.31 0.22 0.59 16.91 0.01 0.23 17.27 s orbitals: 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.11 p orbitals: 0.92 0.87 1.79 1.72 0.18 0.45 14.26 0.01 0.21 15.63 d orbitals: 0.06 0.02 0.06 0.57 0.04 0.14 2.67 0.00 0.02 1.75 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.98 0.90 1.86 2.31 0.22 0.59 16.91 0.01 0.23 17.27 s orbitals: 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.11 p orbitals: 0.92 0.87 1.79 1.72 0.18 0.45 14.26 0.01 0.21 15.63 d orbitals: 0.06 0.02 0.06 0.57 0.04 0.14 2.67 0.00 0.02 1.75 -------------------------------------------------------------------------------------------- ATOM# 23C : 41.44 38.46 36.97 22.68 1.11 6.93 30.90 0.13 0.27 17.49 s orbitals: 0.00 0.01 0.03 0.14 0.01 0.02 0.20 0.00 0.00 -0.02 p orbitals: 0.89 0.92 0.76 0.31 0.00 0.14 -0.78 0.00 0.00 -0.40 d orbitals: 40.55 37.53 36.17 22.22 1.11 6.77 31.48 0.13 0.28 17.92 -------------------------------------------------------------------------------------------- ATOM# 24C : 41.44 38.46 36.97 22.68 1.11 6.93 30.90 0.13 0.27 17.49 s orbitals: 0.00 0.01 0.03 0.14 0.01 0.02 0.20 0.00 0.00 -0.02 p orbitals: 0.89 0.92 0.76 0.31 0.00 0.14 -0.78 0.00 0.00 -0.40 d orbitals: 40.55 37.53 36.17 22.22 1.11 6.77 31.48 0.13 0.28 17.92 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.07 0.41 3.55 2.06 0.07 0.74 -0.04 0.00 0.00 0.03 s orbitals: 0.07 0.41 3.55 2.06 0.07 0.74 -0.04 0.00 0.00 0.03 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.07 0.41 3.55 2.06 0.07 0.74 -0.04 0.00 0.00 0.03 s orbitals: 0.07 0.41 3.55 2.06 0.07 0.74 -0.04 0.00 0.00 0.03 -------------------------------------------------------------------------------------------- ATOM# 27H : 3.32 1.70 1.65 0.04 0.01 0.14 0.16 0.01 0.00 0.15 s orbitals: 3.32 1.70 1.65 0.04 0.01 0.14 0.16 0.01 0.00 0.15 -------------------------------------------------------------------------------------------- ATOM# 28H : 3.32 1.70 1.65 0.04 0.01 0.14 0.16 0.01 0.00 0.15 s orbitals: 3.32 1.70 1.65 0.04 0.01 0.14 0.16 0.01 0.00 0.15 -------------------------------------------------------------------------------------------- ATOM# 29H : 2.62 3.48 0.14 0.59 0.03 0.08 0.16 0.01 0.00 0.20 s orbitals: 2.62 3.48 0.14 0.59 0.03 0.08 0.16 0.01 0.00 0.20 -------------------------------------------------------------------------------------------- ATOM# 30H : 2.62 3.48 0.14 0.59 0.03 0.08 0.16 0.01 0.00 0.20 s orbitals: 2.62 3.48 0.14 0.59 0.03 0.08 0.16 0.01 0.00 0.20 -------------------------------------------------------------------------------------------- Beta MO: 271 272 273 274 275 276 277 278 279 280 Energy(eV): 60.97 61.04 62.09 62.82 63.93 64.43 66.56 66.57 66.64 67.10 Symmetry: au ag ag au au ag au ag ag au ============================================================================================ ATOM# 1Cu: 1.16 3.52 42.98 43.16 32.83 41.62 0.07 0.30 0.84 1.16 s orbitals: 0.00 0.00 0.00 0.90 0.01 0.53 0.02 0.11 0.37 0.65 p orbitals: 1.14 3.35 41.96 42.32 30.97 40.46 0.02 0.16 0.42 0.26 d orbitals: 0.03 0.18 1.02 -0.06 1.85 0.62 0.04 0.04 0.05 0.25 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 1.16 3.52 42.98 43.16 32.83 41.62 0.07 0.30 0.84 1.16 s orbitals: 0.00 0.00 0.00 0.90 0.01 0.53 0.02 0.11 0.37 0.65 p orbitals: 1.14 3.35 41.96 42.32 30.97 40.46 0.02 0.16 0.42 0.26 d orbitals: 0.03 0.18 1.02 -0.06 1.85 0.62 0.04 0.04 0.05 0.25 -------------------------------------------------------------------------------------------- ATOM# 3N : 21.35 20.76 1.40 2.27 0.19 4.28 11.47 11.82 15.09 12.73 s orbitals: 0.00 0.00 0.00 0.99 0.01 0.33 0.03 0.45 4.01 3.98 p orbitals: 0.38 0.33 0.06 1.41 0.05 3.92 0.00 0.00 0.19 0.17 d orbitals: 20.97 20.44 1.35 -0.13 0.14 0.03 11.44 11.37 10.88 8.58 -------------------------------------------------------------------------------------------- ATOM# 4N : 21.35 20.76 1.40 2.27 0.19 4.28 11.47 11.82 15.09 12.73 s orbitals: 0.00 0.00 0.00 0.99 0.01 0.33 0.03 0.45 4.01 3.98 p orbitals: 0.38 0.33 0.06 1.41 0.05 3.92 0.00 0.00 0.19 0.17 d orbitals: 20.97 20.44 1.35 -0.13 0.14 0.03 11.44 11.37 10.88 8.58 -------------------------------------------------------------------------------------------- ATOM# 5N : 2.95 2.67 0.40 0.72 0.93 0.79 8.60 9.44 16.46 20.44 s orbitals: 0.00 0.01 0.03 0.04 0.00 0.26 0.03 0.49 4.21 5.63 p orbitals: 0.06 0.06 0.03 0.05 0.02 0.07 0.00 0.06 0.47 0.66 d orbitals: 2.88 2.60 0.34 0.62 0.92 0.45 8.56 8.90 11.78 14.15 -------------------------------------------------------------------------------------------- ATOM# 6N : 2.95 2.67 0.40 0.72 0.93 0.79 8.60 9.44 16.46 20.44 s orbitals: 0.00 0.01 0.03 0.04 0.00 0.26 0.03 0.49 4.21 5.63 p orbitals: 0.06 0.06 0.03 0.05 0.02 0.07 0.00 0.06 0.47 0.66 d orbitals: 2.88 2.60 0.34 0.62 0.92 0.45 8.56 8.90 11.78 14.15 -------------------------------------------------------------------------------------------- ATOM# 7C : 9.77 9.36 1.66 1.37 1.40 1.53 9.67 9.03 4.35 3.35 s orbitals: 0.00 0.00 0.01 -0.34 0.07 -0.44 0.00 0.00 -0.02 0.08 p orbitals: 0.05 0.06 0.18 0.16 0.10 -0.27 0.00 -0.05 -0.47 -0.23 d orbitals: 9.72 9.30 1.47 1.56 1.23 2.23 9.68 9.08 4.84 3.51 -------------------------------------------------------------------------------------------- ATOM# 8C : 9.77 9.36 1.66 1.37 1.40 1.53 9.67 9.03 4.35 3.35 s orbitals: 0.00 0.00 0.01 -0.34 0.07 -0.44 0.00 0.00 -0.02 0.08 p orbitals: 0.05 0.06 0.18 0.16 0.10 -0.27 0.00 -0.05 -0.47 -0.23 d orbitals: 9.72 9.30 1.47 1.56 1.23 2.23 9.68 9.08 4.84 3.51 -------------------------------------------------------------------------------------------- ATOM# 9C : 14.07 13.17 1.83 1.23 1.84 0.47 11.56 11.22 8.04 6.56 s orbitals: 0.00 0.01 0.08 -0.21 0.14 -0.43 -0.01 -0.12 -1.14 -1.31 p orbitals: 0.12 0.11 0.07 -0.07 0.20 -0.44 -0.01 -0.21 -1.94 -2.17 d orbitals: 13.95 13.06 1.68 1.51 1.51 1.34 11.58 11.55 11.12 10.04 -------------------------------------------------------------------------------------------- ATOM# 10C : 14.07 13.17 1.83 1.23 1.84 0.47 11.56 11.22 8.04 6.56 s orbitals: 0.00 0.01 0.08 -0.21 0.14 -0.43 -0.01 -0.12 -1.14 -1.31 p orbitals: 0.12 0.11 0.07 -0.07 0.20 -0.44 -0.01 -0.21 -1.94 -2.17 d orbitals: 13.95 13.06 1.68 1.51 1.51 1.34 11.58 11.55 11.12 10.04 -------------------------------------------------------------------------------------------- ATOM# 11C : 0.52 0.51 0.16 0.99 0.29 1.08 8.61 8.05 4.19 4.50 s orbitals: 0.00 0.00 0.00 0.04 0.00 0.09 0.00 -0.03 -0.21 -0.28 p orbitals: 0.01 0.01 0.00 0.12 0.00 0.11 0.00 -0.08 -0.72 -1.13 d orbitals: 0.51 0.50 0.16 0.83 0.28 0.87 8.61 8.16 5.11 5.91 -------------------------------------------------------------------------------------------- ATOM# 12C : 0.52 0.51 0.16 0.99 0.29 1.08 8.61 8.05 4.19 4.50 s orbitals: 0.00 0.00 0.00 0.04 0.00 0.09 0.00 -0.03 -0.21 -0.28 p orbitals: 0.01 0.01 0.00 0.12 0.00 0.11 0.00 -0.08 -0.72 -1.13 d orbitals: 0.51 0.50 0.16 0.83 0.28 0.87 8.61 8.16 5.11 5.91 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.00 0.00 0.03 -0.11 0.09 -0.06 0.00 0.02 0.15 0.14 s orbitals: 0.00 0.00 0.03 -0.11 0.09 -0.06 0.00 0.02 0.15 0.14 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.00 0.03 -0.11 0.09 -0.06 0.00 0.02 0.15 0.14 s orbitals: 0.00 0.00 0.03 -0.11 0.09 -0.06 0.00 0.02 0.15 0.14 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.00 0.04 -0.09 0.08 -0.08 0.00 0.03 0.28 0.29 s orbitals: 0.00 0.00 0.04 -0.09 0.08 -0.08 0.00 0.03 0.28 0.29 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.00 0.00 0.04 -0.09 0.08 -0.08 0.00 0.03 0.28 0.29 s orbitals: 0.00 0.00 0.04 -0.09 0.08 -0.08 0.00 0.03 0.28 0.29 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.04 0.32 0.38 s orbitals: 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.04 0.32 0.38 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.04 0.32 0.38 s orbitals: 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.04 0.32 0.38 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.15 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.15 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.15 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.15 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.14 -0.01 0.36 0.22 5.55 -0.18 0.00 0.01 0.08 0.20 s orbitals: 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 p orbitals: 0.13 -0.03 -0.11 0.17 5.01 -0.15 0.00 0.01 0.06 0.16 d orbitals: 0.01 0.02 0.47 0.05 0.51 0.03 0.00 0.00 0.01 0.04 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.14 -0.01 0.36 0.22 5.55 -0.18 0.00 0.01 0.08 0.20 s orbitals: 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 p orbitals: 0.13 -0.03 -0.11 0.17 5.01 -0.15 0.00 0.01 0.06 0.16 d orbitals: 0.01 0.02 0.47 0.05 0.51 0.03 0.00 0.00 0.01 0.04 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.03 0.01 1.11 0.21 6.11 0.37 0.00 0.01 0.08 0.08 s orbitals: 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.20 0.03 0.13 0.07 0.00 0.00 0.01 0.02 d orbitals: 0.02 0.01 0.91 0.18 5.99 0.28 0.00 0.01 0.07 0.06 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.03 0.01 1.11 0.21 6.11 0.37 0.00 0.01 0.08 0.08 s orbitals: 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.20 0.03 0.13 0.07 0.00 0.00 0.01 0.02 d orbitals: 0.02 0.01 0.91 0.18 5.99 0.28 0.00 0.01 0.07 0.06 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.00 0.01 0.44 0.15 0.00 0.00 0.04 0.00 s orbitals: 0.00 0.00 0.00 0.01 0.44 0.15 0.00 0.00 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.00 0.00 0.00 0.01 0.44 0.15 0.00 0.00 0.04 0.00 s orbitals: 0.00 0.00 0.00 0.01 0.44 0.15 0.00 0.00 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.02 0.02 0.10 0.01 0.00 0.00 0.00 0.01 s orbitals: 0.00 0.00 0.02 0.02 0.10 0.01 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.00 0.00 0.02 0.02 0.10 0.01 0.00 0.00 0.00 0.01 s orbitals: 0.00 0.00 0.02 0.02 0.10 0.01 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.00 0.01 0.00 0.11 0.01 0.00 0.00 0.00 0.01 s orbitals: 0.00 0.00 0.01 0.00 0.11 0.01 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.00 0.01 0.00 0.11 0.01 0.00 0.00 0.00 0.01 s orbitals: 0.00 0.00 0.01 0.00 0.11 0.01 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- Beta MO: 281 282 283 284 285 286 287 288 289 290 Energy(eV): 69.29 69.53 70.13 70.54 71.59 71.76 76.78 76.79 77.71 78.04 Symmetry: ag au ag au ag au ag au ag au ============================================================================================ ATOM# 1Cu: 0.60 1.09 1.94 2.19 0.40 1.25 0.83 1.00 1.62 3.41 s orbitals: 0.18 0.82 0.28 0.06 0.00 0.02 0.01 0.41 0.01 1.95 p orbitals: 0.25 0.14 1.63 2.02 0.41 1.16 0.55 0.29 1.43 1.07 d orbitals: 0.18 0.13 0.03 0.11 -0.01 0.07 0.27 0.31 0.18 0.38 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.60 1.09 1.94 2.19 0.40 1.25 0.83 1.00 1.62 3.41 s orbitals: 0.18 0.82 0.28 0.06 0.00 0.02 0.01 0.41 0.01 1.95 p orbitals: 0.25 0.14 1.63 2.02 0.41 1.16 0.55 0.29 1.43 1.07 d orbitals: 0.18 0.13 0.03 0.11 -0.01 0.07 0.27 0.31 0.18 0.38 -------------------------------------------------------------------------------------------- ATOM# 3N : 22.11 24.88 0.58 0.64 16.35 15.96 14.65 15.06 16.56 16.43 s orbitals: 6.88 8.28 0.36 0.28 0.11 0.14 0.08 0.07 0.02 0.01 p orbitals: 1.20 0.78 0.10 0.20 0.34 0.38 0.47 0.56 0.24 0.13 d orbitals: 14.03 15.83 0.12 0.16 15.89 15.44 14.10 14.43 16.30 16.29 -------------------------------------------------------------------------------------------- ATOM# 4N : 22.11 24.88 0.58 0.64 16.35 15.96 14.65 15.06 16.56 16.43 s orbitals: 6.88 8.28 0.36 0.28 0.11 0.14 0.08 0.07 0.02 0.01 p orbitals: 1.20 0.78 0.10 0.20 0.34 0.38 0.47 0.56 0.24 0.13 d orbitals: 14.03 15.83 0.12 0.16 15.89 15.44 14.10 14.43 16.30 16.29 -------------------------------------------------------------------------------------------- ATOM# 5N : 14.50 11.75 11.47 10.18 12.18 13.29 7.64 8.50 5.06 3.43 s orbitals: 4.52 3.51 0.09 0.36 1.17 1.31 0.00 0.02 0.13 0.07 p orbitals: -0.22 -0.36 0.07 0.10 0.53 0.57 0.66 0.66 0.06 -0.03 d orbitals: 10.20 8.60 11.31 9.72 10.48 11.41 6.97 7.82 4.86 3.39 -------------------------------------------------------------------------------------------- ATOM# 6N : 14.50 11.75 11.47 10.18 12.18 13.29 7.64 8.50 5.06 3.43 s orbitals: 4.52 3.51 0.09 0.36 1.17 1.31 0.00 0.02 0.13 0.07 p orbitals: -0.22 -0.36 0.07 0.10 0.53 0.57 0.66 0.66 0.06 -0.03 d orbitals: 10.20 8.60 11.31 9.72 10.48 11.41 6.97 7.82 4.86 3.39 -------------------------------------------------------------------------------------------- ATOM# 7C : 1.88 2.80 16.70 16.12 6.33 5.75 12.94 11.36 8.66 9.57 s orbitals: -1.43 -1.36 0.23 0.27 1.49 1.37 -0.03 -0.04 0.06 0.07 p orbitals: -1.83 -2.14 0.14 0.29 0.20 0.19 0.23 0.30 0.10 0.09 d orbitals: 5.14 6.30 16.34 15.56 4.64 4.18 12.74 11.09 8.49 9.41 -------------------------------------------------------------------------------------------- ATOM# 8C : 1.88 2.80 16.70 16.12 6.33 5.75 12.94 11.36 8.66 9.57 s orbitals: -1.43 -1.36 0.23 0.27 1.49 1.37 -0.03 -0.04 0.06 0.07 p orbitals: -1.83 -2.14 0.14 0.29 0.20 0.19 0.23 0.30 0.10 0.09 d orbitals: 5.14 6.30 16.34 15.56 4.64 4.18 12.74 11.09 8.49 9.41 -------------------------------------------------------------------------------------------- ATOM# 9C : 4.55 2.54 8.94 10.82 3.01 2.86 4.36 4.38 14.62 14.00 s orbitals: 0.11 0.18 0.18 0.07 0.72 0.68 0.03 0.03 -0.01 0.02 p orbitals: -1.07 -1.07 0.32 0.12 0.16 0.11 0.55 0.64 0.09 0.07 d orbitals: 5.51 3.43 8.44 10.63 2.12 2.07 3.78 3.71 14.54 13.91 -------------------------------------------------------------------------------------------- ATOM# 10C : 4.55 2.54 8.94 10.82 3.01 2.86 4.36 4.38 14.62 14.00 s orbitals: 0.11 0.18 0.18 0.07 0.72 0.68 0.03 0.03 -0.01 0.02 p orbitals: -1.07 -1.07 0.32 0.12 0.16 0.11 0.55 0.64 0.09 0.07 d orbitals: 5.51 3.43 8.44 10.63 2.12 2.07 3.78 3.71 14.54 13.91 -------------------------------------------------------------------------------------------- ATOM# 11C : 5.73 5.96 9.94 9.55 11.30 10.26 9.11 9.26 2.60 2.10 s orbitals: -0.32 0.05 1.43 1.06 -0.35 -0.37 0.00 -0.01 -0.05 -0.03 p orbitals: -1.20 -1.03 0.18 0.22 -0.28 -0.27 0.33 0.31 0.05 0.07 d orbitals: 7.25 6.94 8.33 8.27 11.93 10.90 8.78 8.97 2.60 2.06 -------------------------------------------------------------------------------------------- ATOM# 12C : 5.73 5.96 9.94 9.55 11.30 10.26 9.11 9.26 2.60 2.10 s orbitals: -0.32 0.05 1.43 1.06 -0.35 -0.37 0.00 -0.01 -0.05 -0.03 p orbitals: -1.20 -1.03 0.18 0.22 -0.28 -0.27 0.33 0.31 0.05 0.07 d orbitals: 7.25 6.94 8.33 8.27 11.93 10.90 8.78 8.97 2.60 2.06 -------------------------------------------------------------------------------------------- ATOM# 13H : -0.01 0.06 0.09 0.07 0.15 0.13 0.24 0.14 0.21 0.29 s orbitals: -0.01 0.06 0.09 0.07 0.15 0.13 0.24 0.14 0.21 0.29 -------------------------------------------------------------------------------------------- ATOM# 14H : -0.01 0.06 0.09 0.07 0.15 0.13 0.24 0.14 0.21 0.29 s orbitals: -0.01 0.06 0.09 0.07 0.15 0.13 0.24 0.14 0.21 0.29 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.04 0.08 0.01 0.01 0.06 0.05 0.00 0.00 0.43 0.42 s orbitals: 0.04 0.08 0.01 0.01 0.06 0.05 0.00 0.00 0.43 0.42 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.04 0.08 0.01 0.01 0.06 0.05 0.00 0.00 0.43 0.42 s orbitals: 0.04 0.08 0.01 0.01 0.06 0.05 0.00 0.00 0.43 0.42 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.38 0.29 0.04 0.11 0.02 0.03 0.04 0.08 0.18 0.12 s orbitals: 0.38 0.29 0.04 0.11 0.02 0.03 0.04 0.08 0.18 0.12 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.38 0.29 0.04 0.11 0.02 0.03 0.04 0.08 0.18 0.12 s orbitals: 0.38 0.29 0.04 0.11 0.02 0.03 0.04 0.08 0.18 0.12 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.08 0.10 0.24 0.19 0.02 0.00 0.14 0.10 0.02 0.04 s orbitals: 0.08 0.10 0.24 0.19 0.02 0.00 0.14 0.10 0.02 0.04 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.08 0.10 0.24 0.19 0.02 0.00 0.14 0.10 0.02 0.04 s orbitals: 0.08 0.10 0.24 0.19 0.02 0.00 0.14 0.10 0.02 0.04 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.05 0.38 0.03 0.11 0.17 0.33 0.04 0.11 0.02 0.18 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.04 0.36 0.02 0.10 0.14 0.28 0.03 0.09 0.02 0.15 d orbitals: 0.02 0.03 0.01 0.01 0.03 0.02 0.01 0.01 0.01 0.02 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.05 0.38 0.03 0.11 0.17 0.33 0.04 0.11 0.02 0.18 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 p orbitals: 0.04 0.36 0.02 0.10 0.14 0.28 0.03 0.09 0.02 0.15 d orbitals: 0.02 0.03 0.01 0.01 0.03 0.02 0.01 0.01 0.01 0.02 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.07 0.06 0.02 0.01 0.02 0.07 0.00 0.01 0.00 0.01 s orbitals: 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 d orbitals: 0.05 0.04 0.02 0.01 0.01 0.07 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.07 0.06 0.02 0.01 0.02 0.07 0.00 0.01 0.00 0.01 s orbitals: 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 d orbitals: 0.05 0.04 0.02 0.01 0.01 0.07 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 s orbitals: 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 26H : 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 s orbitals: 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 28H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 29H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 30H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Beta MO: 291 292 293 294 295 296 297 298 299 300 Energy(eV): 79.81 79.83 84.61 88.27 94.17 94.27 95.43 98.50 98.61 98.74 Symmetry: au ag ag au au au ag ag ag au ============================================================================================ ATOM# 1Cu: 0.06 0.15 48.30 46.61 49.85 49.82 49.78 49.70 49.98 49.78 s orbitals: 0.04 0.03 40.82 25.07 0.00 0.03 0.05 0.08 5.32 3.27 p orbitals: 0.01 -0.01 0.17 1.23 0.01 0.03 0.00 0.03 0.44 0.48 d orbitals: 0.01 0.12 7.31 20.31 49.84 49.77 49.73 49.59 44.22 46.03 -------------------------------------------------------------------------------------------- ATOM# 2Cu: 0.06 0.15 48.30 46.61 49.85 49.82 49.78 49.70 49.98 49.78 s orbitals: 0.04 0.03 40.82 25.07 0.00 0.03 0.05 0.08 5.32 3.27 p orbitals: 0.01 -0.01 0.17 1.23 0.01 0.03 0.00 0.03 0.44 0.48 d orbitals: 0.01 0.12 7.31 20.31 49.84 49.77 49.73 49.59 44.22 46.03 -------------------------------------------------------------------------------------------- ATOM# 3N : 2.98 3.14 0.82 2.22 0.05 0.04 0.05 0.25 0.09 0.02 s orbitals: 0.01 0.01 0.48 0.42 0.00 0.00 0.01 0.00 0.01 0.00 p orbitals: 0.12 0.15 0.06 0.07 0.00 0.00 0.00 0.02 0.00 -0.01 d orbitals: 2.85 2.98 0.29 1.73 0.04 0.04 0.04 0.23 0.08 0.03 -------------------------------------------------------------------------------------------- ATOM# 4N : 2.98 3.14 0.82 2.22 0.05 0.04 0.05 0.25 0.09 0.02 s orbitals: 0.01 0.01 0.48 0.42 0.00 0.00 0.01 0.00 0.01 0.00 p orbitals: 0.12 0.15 0.06 0.07 0.00 0.00 0.00 0.02 0.00 -0.01 d orbitals: 2.85 2.98 0.29 1.73 0.04 0.04 0.04 0.23 0.08 0.03 -------------------------------------------------------------------------------------------- ATOM# 5N : 15.38 15.27 0.14 0.10 0.01 0.01 0.00 0.01 0.01 0.01 s orbitals: 0.16 0.15 0.04 0.01 0.00 0.00 0.00 0.01 0.01 0.00 p orbitals: 0.29 0.30 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 d orbitals: 14.93 14.82 0.14 0.09 0.00 0.00 0.00 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 6N : 15.38 15.27 0.14 0.10 0.01 0.01 0.00 0.01 0.01 0.01 s orbitals: 0.16 0.15 0.04 0.01 0.00 0.00 0.00 0.01 0.01 0.00 p orbitals: 0.29 0.30 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 d orbitals: 14.93 14.82 0.14 0.09 0.00 0.00 0.00 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 7C : 7.99 7.99 0.06 0.32 0.02 0.00 0.01 0.01 0.05 0.02 s orbitals: 0.02 0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.04 0.03 -0.05 -0.12 0.00 0.00 0.00 0.00 0.02 0.01 d orbitals: 7.93 7.94 0.16 0.46 0.02 0.00 0.01 0.02 0.04 0.01 -------------------------------------------------------------------------------------------- ATOM# 8C : 7.99 7.99 0.06 0.32 0.02 0.00 0.01 0.01 0.05 0.02 s orbitals: 0.02 0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.04 0.03 -0.05 -0.12 0.00 0.00 0.00 0.00 0.02 0.01 d orbitals: 7.93 7.94 0.16 0.46 0.02 0.00 0.01 0.02 0.04 0.01 -------------------------------------------------------------------------------------------- ATOM# 9C : 8.48 8.57 0.08 0.38 0.00 0.02 0.01 0.01 0.04 0.02 s orbitals: 0.07 0.08 -0.07 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 p orbitals: 0.04 0.04 -0.03 -0.11 0.00 0.00 0.00 -0.01 0.00 0.01 d orbitals: 8.36 8.45 0.18 0.53 0.01 0.01 0.01 0.02 0.04 0.01 -------------------------------------------------------------------------------------------- ATOM# 10C : 8.48 8.57 0.08 0.38 0.00 0.02 0.01 0.01 0.04 0.02 s orbitals: 0.07 0.08 -0.07 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 p orbitals: 0.04 0.04 -0.03 -0.11 0.00 0.00 0.00 -0.01 0.00 0.01 d orbitals: 8.36 8.45 0.18 0.53 0.01 0.01 0.01 0.02 0.04 0.01 -------------------------------------------------------------------------------------------- ATOM# 11C : 13.39 13.22 0.08 0.06 0.00 0.00 0.00 0.00 0.01 0.01 s orbitals: -0.08 -0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.01 p orbitals: 0.04 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 d orbitals: 13.44 13.26 0.05 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 12C : 13.39 13.22 0.08 0.06 0.00 0.00 0.00 0.00 0.01 0.01 s orbitals: -0.08 -0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.01 p orbitals: 0.04 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 d orbitals: 13.44 13.26 0.05 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 13H : 0.19 0.18 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.19 0.18 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.19 0.18 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.19 0.18 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.20 0.19 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.20 0.19 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 16H : 0.20 0.19 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.20 0.19 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 17H : 0.78 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.78 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 18H : 0.78 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.78 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 19H : 0.53 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.53 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 20H : 0.53 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.53 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 21S : 0.02 0.01 0.45 0.21 0.05 0.05 0.06 0.01 -0.24 0.13 s orbitals: 0.01 0.00 0.06 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 p orbitals: 0.00 0.01 0.31 0.06 0.02 0.00 -0.03 0.00 -0.12 -0.01 d orbitals: 0.00 0.00 0.07 0.15 0.03 0.04 0.07 0.01 -0.01 0.14 -------------------------------------------------------------------------------------------- ATOM# 22S : 0.02 0.01 0.45 0.21 0.05 0.05 0.06 0.01 -0.24 0.13 s orbitals: 0.01 0.00 0.06 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 p orbitals: 0.00 0.01 0.31 0.06 0.02 0.00 -0.03 0.00 -0.12 -0.01 d orbitals: 0.00 0.00 0.07 0.15 0.03 0.04 0.07 0.01 -0.01 0.14 -------------------------------------------------------------------------------------------- ATOM# 23C : 0.00 0.00 0.04 0.01 0.02 0.07 0.06 0.00 0.03 0.02 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 p orbitals: 0.00 0.00 -0.03 0.01 0.00 0.04 0.01 0.00 -0.02 0.00 d orbitals: 0.00 0.00 0.06 0.00 0.02 0.02 0.06 0.00 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 24C : 0.00 0.00 0.04 0.01 0.02 0.07 0.06 0.00 0.03 0.02 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 p orbitals: 0.00 0.00 -0.03 0.01 0.00 0.04 0.01 0.00 -0.02 0.00 d orbitals: 0.00 0.00 0.06 0.00 0.02 0.02 0.06 0.00 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 26H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 27H : 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 28H : 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 29H : 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 30H : 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- Beta MO: 301 302 303 304 305 306 Energy(eV): 101.56 103.86 104.94 116.57 498.73 500.01 Symmetry: au ag ag au ag au ============================================================ ATOM# 1Cu: 49.74 49.48 50.03 49.54 -0.06 -0.06 s orbitals: 0.00 0.01 1.20 14.10 -0.05 0.00 p orbitals: 0.66 0.31 -0.10 0.00 -0.01 -0.06 d orbitals: 49.07 49.16 48.93 35.45 0.00 0.00 ------------------------------------------------------------ ATOM# 2Cu: 49.74 49.48 50.03 49.54 -0.06 -0.06 s orbitals: 0.00 0.01 1.20 14.10 -0.05 0.00 p orbitals: 0.66 0.31 -0.10 0.00 -0.01 -0.06 d orbitals: 49.07 49.16 48.93 35.45 0.00 0.00 ------------------------------------------------------------ ATOM# 3N : 0.08 0.25 -0.28 0.19 0.00 0.00 s orbitals: 0.00 0.00 -0.07 -0.13 0.00 0.00 p orbitals: -0.02 0.20 -0.17 -0.44 0.00 0.00 d orbitals: 0.10 0.06 -0.04 0.76 0.00 0.00 ------------------------------------------------------------ ATOM# 4N : 0.08 0.25 -0.28 0.19 0.00 0.00 s orbitals: 0.00 0.00 -0.07 -0.13 0.00 0.00 p orbitals: -0.02 0.20 -0.17 -0.44 0.00 0.00 d orbitals: 0.10 0.06 -0.04 0.76 0.00 0.00 ------------------------------------------------------------ ATOM# 5N : 0.08 0.17 0.04 0.06 0.00 0.00 s orbitals: 0.04 0.09 0.02 0.01 0.00 0.00 p orbitals: 0.01 0.04 0.00 -0.01 0.00 0.00 d orbitals: 0.03 0.05 0.02 0.06 0.00 0.00 ------------------------------------------------------------ ATOM# 6N : 0.08 0.17 0.04 0.06 0.00 0.00 s orbitals: 0.04 0.09 0.02 0.01 0.00 0.00 p orbitals: 0.01 0.04 0.00 -0.01 0.00 0.00 d orbitals: 0.03 0.05 0.02 0.06 0.00 0.00 ------------------------------------------------------------ ATOM# 7C : 0.09 0.19 0.04 0.04 0.00 0.00 s orbitals: -0.01 -0.05 -0.01 0.00 0.00 0.00 p orbitals: 0.02 0.03 -0.01 -0.01 0.00 0.00 d orbitals: 0.08 0.20 0.06 0.05 0.00 0.00 ------------------------------------------------------------ ATOM# 8C : 0.09 0.19 0.04 0.04 0.00 0.00 s orbitals: -0.01 -0.05 -0.01 0.00 0.00 0.00 p orbitals: 0.02 0.03 -0.01 -0.01 0.00 0.00 d orbitals: 0.08 0.20 0.06 0.05 0.00 0.00 ------------------------------------------------------------ ATOM# 9C : 0.06 0.01 0.13 0.08 0.00 0.00 s orbitals: -0.03 -0.10 0.00 0.01 0.00 0.00 p orbitals: 0.00 -0.02 0.00 0.00 0.00 0.00 d orbitals: 0.09 0.13 0.13 0.07 0.00 0.00 ------------------------------------------------------------ ATOM# 10C : 0.06 0.01 0.13 0.08 0.00 0.00 s orbitals: -0.03 -0.10 0.00 0.01 0.00 0.00 p orbitals: 0.00 -0.02 0.00 0.00 0.00 0.00 d orbitals: 0.09 0.13 0.13 0.07 0.00 0.00 ------------------------------------------------------------ ATOM# 11C : 0.00 -0.03 0.00 0.02 0.00 0.00 s orbitals: -0.01 -0.04 0.00 0.00 0.00 0.00 p orbitals: -0.01 -0.03 0.00 0.00 0.00 0.00 d orbitals: 0.02 0.05 0.00 0.02 0.00 0.00 ------------------------------------------------------------ ATOM# 12C : 0.00 -0.03 0.00 0.02 0.00 0.00 s orbitals: -0.01 -0.04 0.00 0.00 0.00 0.00 p orbitals: -0.01 -0.03 0.00 0.00 0.00 0.00 d orbitals: 0.02 0.05 0.00 0.02 0.00 0.00 ------------------------------------------------------------ ATOM# 13H : 0.00 -0.01 0.00 0.00 0.00 0.00 ATOM# 14H : 0.00 -0.01 0.00 0.00 0.00 0.00 ATOM# 15H : 0.00 0.00 0.00 0.01 0.00 0.00 ATOM# 16H : 0.00 0.00 0.00 0.01 0.00 0.00 ATOM# 17H : 0.00 0.01 0.00 0.00 0.00 0.00 ATOM# 18H : 0.00 0.01 0.00 0.00 0.00 0.00 ATOM# 19H : 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 20H : 0.00 0.00 0.00 0.00 0.00 0.00 ------------------------------------------------------------ ATOM# 21S : -0.08 -0.08 0.02 0.05 50.08 50.09 s orbitals: -0.23 0.00 0.00 0.00 50.08 50.10 p orbitals: -0.06 -0.08 -0.01 0.04 0.00 -0.01 d orbitals: 0.21 0.01 0.03 0.01 0.00 0.00 ------------------------------------------------------------ ATOM# 22S : -0.08 -0.08 0.02 0.05 50.08 50.09 s orbitals: -0.23 0.00 0.00 0.00 50.08 50.10 p orbitals: -0.06 -0.08 -0.01 0.04 0.00 -0.01 d orbitals: 0.21 0.01 0.03 0.01 0.00 0.00 ------------------------------------------------------------ ATOM# 23C : 0.04 0.01 0.01 0.01 -0.03 -0.04 s orbitals: -0.01 0.00 0.00 0.00 -0.01 -0.01 p orbitals: -0.01 0.01 0.00 0.01 -0.03 -0.03 d orbitals: 0.06 0.00 0.01 0.00 0.01 0.01 ------------------------------------------------------------ ATOM# 24C : 0.04 0.01 0.01 0.01 -0.03 -0.04 s orbitals: -0.01 0.00 0.00 0.00 -0.01 -0.01 p orbitals: -0.01 0.01 0.00 0.01 -0.03 -0.03 d orbitals: 0.06 0.00 0.01 0.00 0.01 0.01 ------------------------------------------------------------ ATOM# 25H : 0.01 0.00 0.00 0.00 0.00 0.00 ATOM# 26H : 0.01 0.00 0.00 0.00 0.00 0.00 ATOM# 27H : 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 28H : 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 29H : 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 30H : 0.00 0.00 0.00 0.00 0.00 0.00 ATOM == beta- ============== SPIN DENSITY ================ LUMO gross -- s -- -- p -- -- d -- 1Cu 0.25149 0.22727 -0.02050 -0.02222 0.26998 2Cu 0.25149 0.22727 -0.02050 -0.02222 0.26998 3N 0.02852 0.04265 0.01166 0.03092 0.00008 4N 0.02852 0.04265 0.01166 0.03092 0.00008 5N 0.00069 0.00023 0.00023 -0.00005 0.00004 6N 0.00069 0.00023 0.00023 -0.00005 0.00004 7C 0.00134 -0.00169 -0.00040 -0.00152 0.00023 8C 0.00134 -0.00169 -0.00040 -0.00152 0.00023 9C 0.00126 -0.00369 -0.00047 -0.00351 0.00028 10C 0.00126 -0.00369 -0.00047 -0.00351 0.00028 11C 0.00098 0.00158 0.00028 0.00126 0.00003 12C 0.00098 0.00158 0.00028 0.00126 0.00003 13H 0.00111 0.00081 0.00081 0.00000 0.00000 14H 0.00111 0.00081 0.00081 0.00000 0.00000 15H 0.00127 0.00095 0.00095 0.00000 0.00000 16H 0.00127 0.00095 0.00095 0.00000 0.00000 17H 0.00081 0.00067 0.00067 0.00000 0.00000 18H 0.00081 0.00067 0.00067 0.00000 0.00000 19H 0.00047 0.00043 0.00043 0.00000 0.00000 20H 0.00047 0.00043 0.00043 0.00000 0.00000 21S 0.20204 0.23012 0.00768 0.22401 -0.00158 22S 0.20204 0.23012 0.00768 0.22401 -0.00158 23C 0.00258 -0.00939 -0.00214 -0.00800 0.00075 24C 0.00258 -0.00939 -0.00214 -0.00800 0.00075 25H 0.00001 0.00009 0.00009 0.00000 0.00000 26H 0.00001 0.00009 0.00009 0.00000 0.00000 27H 0.00402 0.00538 0.00538 0.00000 0.00000 28H 0.00402 0.00538 0.00538 0.00000 0.00000 29H 0.00340 0.00454 0.00454 0.00000 0.00000 30H 0.00340 0.00454 0.00454 0.00000 0.00000 ATOM ====== ALPHA- and BETA-SPIN GROSS POPULATIONS ====== A: - s - - p - - d - B: - s - - p - - d - 1Cu 3.2904 6.2287 4.9660 3.3109 6.2509 4.6960 2Cu 3.2904 6.2287 4.9660 3.3109 6.2509 4.6960 3N 1.8217 1.9057 0.0192 1.8100 1.8748 0.0191 4N 1.8217 1.9057 0.0192 1.8100 1.8748 0.0191 5N 1.7973 1.9456 0.0193 1.7971 1.9456 0.0193 6N 1.7973 1.9456 0.0193 1.7971 1.9456 0.0193 7C 1.5685 1.4021 0.0256 1.5690 1.4037 0.0254 8C 1.5685 1.4021 0.0256 1.5690 1.4037 0.0254 9C 1.5195 1.3200 0.0359 1.5200 1.3235 0.0356 10C 1.5195 1.3200 0.0359 1.5200 1.3235 0.0356 11C 1.5607 1.4057 0.0248 1.5604 1.4044 0.0248 12C 1.5607 1.4057 0.0248 1.5604 1.4044 0.0248 13H 0.4033 0.0000 0.0000 0.4025 0.0000 0.0000 14H 0.4033 0.0000 0.0000 0.4025 0.0000 0.0000 15H 0.3918 0.0000 0.0000 0.3909 0.0000 0.0000 16H 0.3918 0.0000 0.0000 0.3909 0.0000 0.0000 17H 0.3126 0.0000 0.0000 0.3120 0.0000 0.0000 18H 0.3126 0.0000 0.0000 0.3120 0.0000 0.0000 19H 0.3966 0.0000 0.0000 0.3962 0.0000 0.0000 20H 0.3966 0.0000 0.0000 0.3962 0.0000 0.0000 21S 2.9215 5.2181 0.0282 2.9138 4.9941 0.0298 22S 2.9215 5.2181 0.0282 2.9138 4.9941 0.0298 23C 1.6808 1.5645 0.0174 1.6829 1.5725 0.0167 24C 1.6808 1.5645 0.0174 1.6829 1.5725 0.0167 25H 0.4043 0.0000 0.0000 0.4043 0.0000 0.0000 26H 0.4043 0.0000 0.0000 0.4043 0.0000 0.0000 27H 0.4011 0.0000 0.0000 0.3957 0.0000 0.0000 28H 0.4011 0.0000 0.0000 0.3957 0.0000 0.0000 29H 0.4028 0.0000 0.0000 0.3982 0.0000 0.0000 30H 0.4028 0.0000 0.0000 0.3982 0.0000 0.0000 Alpha-spin HOMO-LUMO gap: 5.537 eV ( 44658.4 cm-1) Beta-spin HOMO-LUMO gap: 2.278 eV ( 18372.1 cm-1) The sum of energies of the occupied orbitals: alpha-spin MOs: -36896.719 eV beta-spin MOs: -36874.739 eV ========== NPA-DERIVED CHARGE AND SPIN DENSITY =========== ---------------------------------------------------------- Atom NPA Pop(Alpha) Pop(Beta) NPA Charge spin density ---------------------------------------------------------- 1Cu 0.824 14.20666 13.96936 0.23730 2Cu 0.824 14.20666 13.96936 0.23730 3N -0.652 3.84815 3.80366 0.04449 4N -0.652 3.84815 3.80366 0.04449 5N -0.539 3.76969 3.76937 0.00032 6N -0.539 3.76969 3.76937 0.00032 7C -0.068 3.03293 3.03479 -0.00186 8C -0.068 3.03293 3.03479 -0.00186 9C 0.229 2.88374 2.88737 -0.00363 10C 0.229 2.88374 2.88737 -0.00363 11C -0.075 3.03825 3.03688 0.00137 12C -0.075 3.03825 3.03688 0.00137 13H 0.258 0.37107 0.37055 0.00052 14H 0.258 0.37107 0.37055 0.00052 15H 0.252 0.37422 0.37363 0.00059 16H 0.252 0.37422 0.37363 0.00059 17H 0.460 0.27040 0.26997 0.00043 18H 0.460 0.27040 0.26997 0.00043 19H 0.262 0.36904 0.36872 0.00032 20H 0.262 0.36904 0.36872 0.00032 21S -0.419 8.31848 8.10095 0.21753 22S -0.419 8.31848 8.10095 0.21753 23C -0.783 3.38837 3.39482 -0.00645 24C -0.783 3.38837 3.39482 -0.00645 25H 0.244 0.37781 0.37781 0.00000 26H 0.244 0.37781 0.37781 0.00000 27H 0.255 0.37514 0.37022 0.00492 28H 0.255 0.37514 0.37022 0.00492 29H 0.252 0.37604 0.37189 0.00415 30H 0.252 0.37604 0.37189 0.00415 ---------------------------------------------------------- - Atom - - Orbital - OCC(Alpha) OCC(Beta) Delta-OCC ---------------------------------------------------------- Cu 1 S Cor( 1S 1.00000 1.00000 0.00000 Cu 1 S Cor( 2S 1.00000 1.00000 0.00000 Cu 1 S Cor( 3S 0.99956 0.99950 0.00006 Cu 1 S Val( 4S 0.21896 0.23269 -0.01373 Cu 1 S Ryd( 5S 0.00136 0.00159 -0.00023 Cu 1 S Ryd( 6S 0.00019 0.00019 0.00000 Cu 1 px Cor( 2p 1.00000 1.00000 0.00000 Cu 1 px Cor( 3p 0.99977 0.99971 0.00006 Cu 1 px Ryd( 4p 0.00678 0.00960 -0.00282 Cu 1 px Ryd( 5p 0.00018 0.00016 0.00002 Cu 1 py Cor( 2p 1.00000 1.00000 0.00000 Cu 1 py Cor( 3p 0.99996 0.99996 0.00000 Cu 1 py Ryd( 4p 0.00820 0.01047 -0.00227 Cu 1 py Ryd( 5p 0.00010 0.00010 0.00000 Cu 1 pz Cor( 2p 1.00000 1.00000 0.00000 Cu 1 pz Cor( 3p 0.99991 0.99991 0.00000 Cu 1 pz Ryd( 4p 0.00234 0.00269 -0.00035 Cu 1 pz Ryd( 5p 0.00003 0.00003 0.00000 Cu 1 dxy Val( 3d 0.99597 0.99567 0.00030 Cu 1 dxy Ryd( 4d 0.00040 0.00045 -0.00005 Cu 1 dxy Ryd( 5d 0.00002 0.00001 0.00001 Cu 1 dxz Val( 3d 0.99435 0.99372 0.00063 Cu 1 dxz Ryd( 4d 0.00017 0.00013 0.00004 Cu 1 dxz Ryd( 5d 0.00001 0.00001 0.00000 Cu 1 dyz Val( 3d 0.99623 0.98210 0.01413 Cu 1 dyz Ryd( 4d 0.00044 0.00035 0.00009 Cu 1 dyz Ryd( 5d 0.00001 0.00001 0.00000 Cu 1 dx2y2 Val( 3d 0.99269 0.75444 0.23825 Cu 1 dx2y2 Ryd( 4d 0.00023 0.00062 -0.00039 Cu 1 dx2y2 Ryd( 5d 0.00006 0.00003 0.00003 Cu 1 dz2 Val( 3d 0.98842 0.98500 0.00342 Cu 1 dz2 Ryd( 4d 0.00032 0.00022 0.00010 Cu 1 dz2 Ryd( 5d 0.00001 0.00001 0.00000 Cu 2 S Cor( 1S 1.00000 1.00000 0.00000 Cu 2 S Cor( 2S 1.00000 1.00000 0.00000 Cu 2 S Cor( 3S 0.99956 0.99950 0.00006 Cu 2 S Val( 4S 0.21896 0.23269 -0.01373 Cu 2 S Ryd( 5S 0.00136 0.00159 -0.00023 Cu 2 S Ryd( 6S 0.00019 0.00019 0.00000 Cu 2 px Cor( 2p 1.00000 1.00000 0.00000 Cu 2 px Cor( 3p 0.99977 0.99971 0.00006 Cu 2 px Ryd( 4p 0.00678 0.00960 -0.00282 Cu 2 px Ryd( 5p 0.00018 0.00016 0.00002 Cu 2 py Cor( 2p 1.00000 1.00000 0.00000 Cu 2 py Cor( 3p 0.99996 0.99996 0.00000 Cu 2 py Ryd( 4p 0.00820 0.01047 -0.00227 Cu 2 py Ryd( 5p 0.00010 0.00010 0.00000 Cu 2 pz Cor( 2p 1.00000 1.00000 0.00000 Cu 2 pz Cor( 3p 0.99991 0.99991 0.00000 Cu 2 pz Ryd( 4p 0.00234 0.00269 -0.00035 Cu 2 pz Ryd( 5p 0.00003 0.00003 0.00000 Cu 2 dxy Val( 3d 0.99597 0.99567 0.00030 Cu 2 dxy Ryd( 4d 0.00040 0.00045 -0.00005 Cu 2 dxy Ryd( 5d 0.00002 0.00001 0.00001 Cu 2 dxz Val( 3d 0.99435 0.99372 0.00063 Cu 2 dxz Ryd( 4d 0.00017 0.00013 0.00004 Cu 2 dxz Ryd( 5d 0.00001 0.00001 0.00000 Cu 2 dyz Val( 3d 0.99623 0.98210 0.01413 Cu 2 dyz Ryd( 4d 0.00044 0.00035 0.00009 Cu 2 dyz Ryd( 5d 0.00001 0.00001 0.00000 Cu 2 dx2y2 Val( 3d 0.99269 0.75444 0.23825 Cu 2 dx2y2 Ryd( 4d 0.00023 0.00062 -0.00039 Cu 2 dx2y2 Ryd( 5d 0.00006 0.00003 0.00003 Cu 2 dz2 Val( 3d 0.98842 0.98500 0.00342 Cu 2 dz2 Ryd( 4d 0.00032 0.00022 0.00010 Cu 2 dz2 Ryd( 5d 0.00001 0.00001 0.00000 N 3 S Cor( 1S 0.99969 0.99965 0.00004 N 3 S Val( 2S 0.69230 0.68091 0.01139 N 3 S Ryd( 3S 0.00081 0.00065 0.00016 N 3 px Val( 2p 0.82575 0.79670 0.02905 N 3 px Ryd( 3p 0.00618 0.00650 -0.00032 N 3 py Val( 2p 0.64070 0.63916 0.00154 N 3 py Ryd( 3p 0.00288 0.00308 -0.00020 N 3 pz Val( 2p 0.67651 0.67365 0.00286 N 3 pz Ryd( 3p 0.00109 0.00108 0.00001 N 3 dxy Ryd( 3d 0.00061 0.00063 -0.00002 N 3 dxz Ryd( 3d 0.00067 0.00070 -0.00003 N 3 dyz Ryd( 3d 0.00024 0.00024 0.00000 N 3 dx2y2 Ryd( 3d 0.00036 0.00035 0.00001 N 3 dz2 Ryd( 3d 0.00036 0.00035 0.00001 N 4 S Cor( 1S 0.99969 0.99965 0.00004 N 4 S Val( 2S 0.69230 0.68091 0.01139 N 4 S Ryd( 3S 0.00081 0.00065 0.00016 N 4 px Val( 2p 0.82575 0.79670 0.02905 N 4 px Ryd( 3p 0.00618 0.00650 -0.00032 N 4 py Val( 2p 0.64070 0.63916 0.00154 N 4 py Ryd( 3p 0.00288 0.00308 -0.00020 N 4 pz Val( 2p 0.67651 0.67365 0.00286 N 4 pz Ryd( 3p 0.00109 0.00108 0.00001 N 4 dxy Ryd( 3d 0.00061 0.00063 -0.00002 N 4 dxz Ryd( 3d 0.00067 0.00070 -0.00003 N 4 dyz Ryd( 3d 0.00024 0.00024 0.00000 N 4 dx2y2 Ryd( 3d 0.00036 0.00035 0.00001 N 4 dz2 Ryd( 3d 0.00036 0.00035 0.00001 N 5 S Cor( 1S 0.99957 0.99957 0.00000 N 5 S Val( 2S 0.62748 0.62709 0.00039 N 5 S Ryd( 3S 0.00013 0.00014 -0.00001 N 5 px Val( 2p 0.69079 0.69035 0.00044 N 5 px Ryd( 3p 0.00141 0.00141 0.00000 N 5 py Val( 2p 0.69663 0.69676 -0.00013 N 5 py Ryd( 3p 0.00101 0.00102 -0.00001 N 5 pz Val( 2p 0.75034 0.75070 -0.00036 N 5 pz Ryd( 3p 0.00057 0.00058 -0.00001 N 5 dxy Ryd( 3d 0.00042 0.00041 0.00001 N 5 dxz Ryd( 3d 0.00035 0.00035 0.00000 N 5 dyz Ryd( 3d 0.00033 0.00033 0.00000 N 5 dx2y2 Ryd( 3d 0.00030 0.00030 0.00000 N 5 dz2 Ryd( 3d 0.00037 0.00037 0.00000 N 6 S Cor( 1S 0.99957 0.99957 0.00000 N 6 S Val( 2S 0.62748 0.62709 0.00039 N 6 S Ryd( 3S 0.00013 0.00014 -0.00001 N 6 px Val( 2p 0.69079 0.69035 0.00044 N 6 px Ryd( 3p 0.00141 0.00141 0.00000 N 6 py Val( 2p 0.69663 0.69676 -0.00013 N 6 py Ryd( 3p 0.00101 0.00102 -0.00001 N 6 pz Val( 2p 0.75034 0.75070 -0.00036 N 6 pz Ryd( 3p 0.00057 0.00058 -0.00001 N 6 dxy Ryd( 3d 0.00042 0.00041 0.00001 N 6 dxz Ryd( 3d 0.00035 0.00035 0.00000 N 6 dyz Ryd( 3d 0.00033 0.00033 0.00000 N 6 dx2y2 Ryd( 3d 0.00030 0.00030 0.00000 N 6 dz2 Ryd( 3d 0.00037 0.00037 0.00000 C 7 S Cor( 1S 0.99952 0.99952 0.00000 C 7 S Val( 2S 0.47209 0.47240 -0.00031 C 7 S Ryd( 3S 0.00094 0.00094 0.00000 C 7 px Val( 2p 0.49076 0.49093 -0.00017 C 7 px Ryd( 3p 0.00403 0.00418 -0.00015 C 7 py Val( 2p 0.53426 0.53461 -0.00035 C 7 py Ryd( 3p 0.00231 0.00229 0.00002 C 7 pz Val( 2p 0.52533 0.52626 -0.00093 C 7 pz Ryd( 3p 0.00122 0.00122 0.00000 C 7 dxy Ryd( 3d 0.00061 0.00061 0.00000 C 7 dxz Ryd( 3d 0.00047 0.00047 0.00000 C 7 dyz Ryd( 3d 0.00048 0.00048 0.00000 C 7 dx2y2 Ryd( 3d 0.00055 0.00054 0.00001 C 7 dz2 Ryd( 3d 0.00035 0.00035 0.00000 C 8 S Cor( 1S 0.99952 0.99952 0.00000 C 8 S Val( 2S 0.47209 0.47240 -0.00031 C 8 S Ryd( 3S 0.00094 0.00094 0.00000 C 8 px Val( 2p 0.49076 0.49093 -0.00017 C 8 px Ryd( 3p 0.00403 0.00418 -0.00015 C 8 py Val( 2p 0.53426 0.53461 -0.00035 C 8 py Ryd( 3p 0.00231 0.00229 0.00002 C 8 pz Val( 2p 0.52533 0.52626 -0.00093 C 8 pz Ryd( 3p 0.00122 0.00122 0.00000 C 8 dxy Ryd( 3d 0.00061 0.00061 0.00000 C 8 dxz Ryd( 3d 0.00047 0.00047 0.00000 C 8 dyz Ryd( 3d 0.00048 0.00048 0.00000 C 8 dx2y2 Ryd( 3d 0.00055 0.00054 0.00001 C 8 dz2 Ryd( 3d 0.00035 0.00035 0.00000 C 9 S Cor( 1S 0.99963 0.99963 0.00000 C 9 S Val( 2S 0.44526 0.44566 -0.00040 C 9 S Ryd( 3S 0.00178 0.00178 0.00000 C 9 px Val( 2p 0.40085 0.40135 -0.00050 C 9 px Ryd( 3p 0.00463 0.00485 -0.00022 C 9 py Val( 2p 0.52883 0.52936 -0.00053 C 9 py Ryd( 3p 0.00294 0.00292 0.00002 C 9 pz Val( 2p 0.49444 0.49646 -0.00202 C 9 pz Ryd( 3p 0.00189 0.00190 -0.00001 C 9 dxy Ryd( 3d 0.00077 0.00077 0.00000 C 9 dxz Ryd( 3d 0.00077 0.00077 0.00000 C 9 dyz Ryd( 3d 0.00054 0.00053 0.00001 C 9 dx2y2 Ryd( 3d 0.00096 0.00094 0.00002 C 9 dz2 Ryd( 3d 0.00045 0.00045 0.00000 C 10 S Cor( 1S 0.99963 0.99963 0.00000 C 10 S Val( 2S 0.44526 0.44566 -0.00040 C 10 S Ryd( 3S 0.00178 0.00178 0.00000 C 10 px Val( 2p 0.40085 0.40135 -0.00050 C 10 px Ryd( 3p 0.00463 0.00485 -0.00022 C 10 py Val( 2p 0.52883 0.52936 -0.00053 C 10 py Ryd( 3p 0.00294 0.00292 0.00002 C 10 pz Val( 2p 0.49444 0.49646 -0.00202 C 10 pz Ryd( 3p 0.00189 0.00190 -0.00001 C 10 dxy Ryd( 3d 0.00077 0.00077 0.00000 C 10 dxz Ryd( 3d 0.00077 0.00077 0.00000 C 10 dyz Ryd( 3d 0.00054 0.00053 0.00001 C 10 dx2y2 Ryd( 3d 0.00096 0.00094 0.00002 C 10 dz2 Ryd( 3d 0.00045 0.00045 0.00000 C 11 S Cor( 1S 0.99950 0.99950 0.00000 C 11 S Val( 2S 0.47526 0.47497 0.00029 C 11 S Ryd( 3S 0.00073 0.00074 -0.00001 C 11 px Val( 2p 0.59572 0.59518 0.00054 C 11 px Ryd( 3p 0.00274 0.00274 0.00000 C 11 py Val( 2p 0.45172 0.45154 0.00018 C 11 py Ryd( 3p 0.00213 0.00213 0.00000 C 11 pz Val( 2p 0.50681 0.50645 0.00036 C 11 pz Ryd( 3p 0.00136 0.00136 0.00000 C 11 dxy Ryd( 3d 0.00040 0.00040 0.00000 C 11 dxz Ryd( 3d 0.00037 0.00037 0.00000 C 11 dyz Ryd( 3d 0.00047 0.00047 0.00000 C 11 dx2y2 Ryd( 3d 0.00065 0.00065 0.00000 C 11 dz2 Ryd( 3d 0.00039 0.00039 0.00000 C 12 S Cor( 1S 0.99950 0.99950 0.00000 C 12 S Val( 2S 0.47526 0.47497 0.00029 C 12 S Ryd( 3S 0.00073 0.00074 -0.00001 C 12 px Val( 2p 0.59572 0.59518 0.00054 C 12 px Ryd( 3p 0.00274 0.00274 0.00000 C 12 py Val( 2p 0.45172 0.45154 0.00018 C 12 py Ryd( 3p 0.00213 0.00213 0.00000 C 12 pz Val( 2p 0.50681 0.50645 0.00036 C 12 pz Ryd( 3p 0.00136 0.00136 0.00000 C 12 dxy Ryd( 3d 0.00040 0.00040 0.00000 C 12 dxz Ryd( 3d 0.00037 0.00037 0.00000 C 12 dyz Ryd( 3d 0.00047 0.00047 0.00000 C 12 dx2y2 Ryd( 3d 0.00065 0.00065 0.00000 C 12 dz2 Ryd( 3d 0.00039 0.00039 0.00000 H 13 S Val( 1S 0.37080 0.37026 0.00054 H 13 S Ryd( 2S 0.00026 0.00028 -0.00002 H 14 S Val( 1S 0.37080 0.37026 0.00054 H 14 S Ryd( 2S 0.00026 0.00028 -0.00002 H 15 S Val( 1S 0.37388 0.37329 0.00059 H 15 S Ryd( 2S 0.00034 0.00034 0.00000 H 16 S Val( 1S 0.37388 0.37329 0.00059 H 16 S Ryd( 2S 0.00034 0.00034 0.00000 H 17 S Val( 1S 0.26975 0.26936 0.00039 H 17 S Ryd( 2S 0.00065 0.00061 0.00004 H 18 S Val( 1S 0.26975 0.26936 0.00039 H 18 S Ryd( 2S 0.00065 0.00061 0.00004 H 19 S Val( 1S 0.36882 0.36851 0.00031 H 19 S Ryd( 2S 0.00022 0.00021 0.00001 H 20 S Val( 1S 0.36882 0.36851 0.00031 H 20 S Ryd( 2S 0.00022 0.00021 0.00001 S 21 S Cor( 1S 1.00000 1.00000 0.00000 S 21 S Cor( 2S 0.99989 0.99989 0.00000 S 21 S Val( 3S 0.90019 0.89687 0.00332 S 21 S Ryd( 4S 0.00497 0.00509 -0.00012 S 21 S Ryd( 5S 0.00001 0.00001 0.00000 S 21 px Cor( 2p 0.99999 0.99992 0.00007 S 21 px Val( 3p 0.94745 0.73793 0.20952 S 21 px Ryd( 4p 0.00112 0.00139 -0.00027 S 21 px Ryd( 5p 0.00002 0.00001 0.00001 S 21 py Cor( 2p 0.99997 0.99997 0.00000 S 21 py Val( 3p 0.75815 0.75331 0.00484 S 21 py Ryd( 4p 0.00258 0.00270 -0.00012 S 21 py Ryd( 5p 0.00004 0.00003 0.00001 S 21 pz Cor( 2p 0.99998 0.99998 0.00000 S 21 pz Val( 3p 0.69564 0.69488 0.00076 S 21 pz Ryd( 4p 0.00225 0.00231 -0.00006 S 21 pz Ryd( 5p 0.00002 0.00002 0.00000 S 21 dxy Ryd( 3d 0.00069 0.00096 -0.00027 S 21 dxz Ryd( 3d 0.00076 0.00076 0.00000 S 21 dyz Ryd( 3d 0.00220 0.00221 -0.00001 S 21 dx2y2 Ryd( 3d 0.00077 0.00094 -0.00017 S 21 dz2 Ryd( 3d 0.00180 0.00177 0.00003 S 22 S Cor( 1S 1.00000 1.00000 0.00000 S 22 S Cor( 2S 0.99989 0.99989 0.00000 S 22 S Val( 3S 0.90019 0.89687 0.00332 S 22 S Ryd( 4S 0.00497 0.00509 -0.00012 S 22 S Ryd( 5S 0.00001 0.00001 0.00000 S 22 px Cor( 2p 0.99999 0.99992 0.00007 S 22 px Val( 3p 0.94745 0.73793 0.20952 S 22 px Ryd( 4p 0.00112 0.00139 -0.00027 S 22 px Ryd( 5p 0.00002 0.00001 0.00001 S 22 py Cor( 2p 0.99997 0.99997 0.00000 S 22 py Val( 3p 0.75815 0.75331 0.00484 S 22 py Ryd( 4p 0.00258 0.00270 -0.00012 S 22 py Ryd( 5p 0.00004 0.00003 0.00001 S 22 pz Cor( 2p 0.99998 0.99998 0.00000 S 22 pz Val( 3p 0.69564 0.69488 0.00076 S 22 pz Ryd( 4p 0.00225 0.00231 -0.00006 S 22 pz Ryd( 5p 0.00002 0.00002 0.00000 S 22 dxy Ryd( 3d 0.00069 0.00096 -0.00027 S 22 dxz Ryd( 3d 0.00076 0.00076 0.00000 S 22 dyz Ryd( 3d 0.00220 0.00221 -0.00001 S 22 dx2y2 Ryd( 3d 0.00077 0.00094 -0.00017 S 22 dz2 Ryd( 3d 0.00180 0.00177 0.00003 C 23 S Cor( 1S 0.99965 0.99965 0.00000 C 23 S Val( 2S 0.59363 0.59465 -0.00102 C 23 S Ryd( 3S 0.00007 0.00009 -0.00002 C 23 px Val( 2p 0.64006 0.63970 0.00036 C 23 px Ryd( 3p 0.00010 0.00013 -0.00003 C 23 py Val( 2p 0.59424 0.59664 -0.00240 C 23 py Ryd( 3p 0.00042 0.00050 -0.00008 C 23 pz Val( 2p 0.55746 0.56077 -0.00331 C 23 pz Ryd( 3p 0.00056 0.00060 -0.00004 C 23 dxy Ryd( 3d 0.00064 0.00058 0.00006 C 23 dxz Ryd( 3d 0.00015 0.00011 0.00004 C 23 dyz Ryd( 3d 0.00060 0.00061 -0.00001 C 23 dx2y2 Ryd( 3d 0.00020 0.00020 0.00000 C 23 dz2 Ryd( 3d 0.00060 0.00061 -0.00001 C 24 S Cor( 1S 0.99965 0.99965 0.00000 C 24 S Val( 2S 0.59363 0.59465 -0.00102 C 24 S Ryd( 3S 0.00007 0.00009 -0.00002 C 24 px Val( 2p 0.64006 0.63970 0.00036 C 24 px Ryd( 3p 0.00010 0.00013 -0.00003 C 24 py Val( 2p 0.59424 0.59664 -0.00240 C 24 py Ryd( 3p 0.00042 0.00050 -0.00008 C 24 pz Val( 2p 0.55746 0.56077 -0.00331 C 24 pz Ryd( 3p 0.00056 0.00060 -0.00004 C 24 dxy Ryd( 3d 0.00064 0.00058 0.00006 C 24 dxz Ryd( 3d 0.00015 0.00011 0.00004 C 24 dyz Ryd( 3d 0.00060 0.00061 -0.00001 C 24 dx2y2 Ryd( 3d 0.00020 0.00020 0.00000 C 24 dz2 Ryd( 3d 0.00060 0.00061 -0.00001 H 25 S Val( 1S 0.37703 0.37699 0.00004 H 25 S Ryd( 2S 0.00079 0.00082 -0.00003 H 26 S Val( 1S 0.37703 0.37699 0.00004 H 26 S Ryd( 2S 0.00079 0.00082 -0.00003 H 27 S Val( 1S 0.37392 0.36909 0.00483 H 27 S Ryd( 2S 0.00121 0.00113 0.00008 H 28 S Val( 1S 0.37392 0.36909 0.00483 H 28 S Ryd( 2S 0.00121 0.00113 0.00008 H 29 S Val( 1S 0.37485 0.37075 0.00410 H 29 S Ryd( 2S 0.00120 0.00114 0.00006 H 30 S Val( 1S 0.37485 0.37075 0.00410 H 30 S Ryd( 2S 0.00120 0.00114 0.00006