Nr of k-points = 3 Nr of Spins = 1 Nr of basis orbs = 26 *********************************************************************** k-point = 1 0.779961 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 26 Wavefunction = 1 Energy (eV) = -18.756837 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.196096 -0.339644 1 C 2 2 2s 0.072734 -0.125979 1 C 5 5 2px -0.082291 0.142532 1 C 8 8 2px 0.168397 -0.291675 1 C 11 11 2Pdz2 0.001279 -0.002215 1 C 13 13 2Pdx2-y2 -0.021381 0.037032 2 C 14 1 2s 0.392189 -0.000002 2 C 15 2 2s 0.145467 -0.000000 2 C 18 5 2px 0.164582 -0.000000 2 C 21 8 2px -0.336797 -0.000002 2 C 24 11 2Pdz2 0.002557 0.000000 2 C 26 13 2Pdx2-y2 -0.042761 0.000000 ----------------------------------------------------------------------- Wavefunction = 2 Energy (eV) = -17.833229 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.208138 -0.360427 1 C 2 2 2s -0.006059 0.010495 1 C 5 5 2px -0.032798 0.056795 1 C 8 8 2px -0.154135 0.266917 1 C 11 11 2Pdz2 -0.003396 0.005881 1 C 13 13 2Pdx2-y2 -0.001507 0.002608 2 C 14 1 2s -0.416208 -0.000035 2 C 15 2 2s 0.012118 0.000002 2 C 18 5 2px -0.065585 -0.000005 2 C 21 8 2px -0.308225 -0.000029 2 C 24 11 2Pdz2 0.006791 0.000001 2 C 26 13 2Pdx2-y2 0.003012 0.000000 ----------------------------------------------------------------------- Wavefunction = 3 Energy (eV) = -11.167326 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py 0.153463 -0.265789 1 C 6 6 2py 0.158957 -0.275305 1 C 9 9 2Pdxy 0.013897 -0.024069 2 C 16 3 2py -0.306911 -0.000008 2 C 19 6 2py -0.317900 -0.000009 2 C 22 9 2Pdxy 0.027793 0.000001 ----------------------------------------------------------------------- Wavefunction = 4 Energy (eV) = -6.988293 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz -0.229935 0.398257 1 C 7 7 2pz -0.087537 0.151617 1 C 12 12 2Pdxz -0.035977 0.062314 2 C 17 4 2pz -0.459869 -0.000001 2 C 20 7 2pz -0.175073 0.000000 2 C 25 12 2Pdxz 0.071954 0.000000 ----------------------------------------------------------------------- Wavefunction = 5 Energy (eV) = -2.915075 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz 0.282478 -0.489263 1 C 7 7 2pz 0.055805 -0.096657 1 C 12 12 2Pdxz -0.065191 0.112914 2 C 17 4 2pz -0.564953 0.000001 2 C 20 7 2pz -0.111610 0.000000 2 C 25 12 2Pdxz -0.130382 -0.000000 ----------------------------------------------------------------------- Wavefunction = 6 Energy (eV) = 3.105297 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.328929 -0.569723 1 C 2 2 2s 0.065036 -0.112645 1 C 5 5 2px 0.054445 -0.094300 1 C 8 8 2px 0.087211 -0.151054 1 C 11 11 2Pdz2 0.064035 -0.110912 1 C 13 13 2Pdx2-y2 0.139798 -0.242137 2 C 14 1 2s -0.657859 -0.000001 2 C 15 2 2s -0.130071 0.000000 2 C 18 5 2px 0.108889 -0.000001 2 C 21 8 2px 0.174422 0.000000 2 C 24 11 2Pdz2 -0.128070 -0.000000 2 C 26 13 2Pdx2-y2 -0.279596 0.000000 ----------------------------------------------------------------------- Wavefunction = 7 Energy (eV) = 10.134757 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -0.679950 1.177691 1 C 2 2 2s 0.624523 -1.081687 1 C 5 5 2px -0.197416 0.341938 1 C 8 8 2px 0.393008 -0.680711 1 C 11 11 2Pdz2 -0.171311 0.296714 1 C 13 13 2Pdx2-y2 0.007647 -0.013245 2 C 14 1 2s -1.359883 -0.000004 2 C 15 2 2s 1.249029 0.000003 2 C 18 5 2px 0.394834 0.000005 2 C 21 8 2px -0.786017 -0.000008 2 C 24 11 2Pdz2 -0.342618 -0.000001 2 C 26 13 2Pdx2-y2 0.015295 0.000000 ----------------------------------------------------------------------- Wavefunction = 8 Energy (eV) = 10.878381 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz 1.227307 -2.125725 1 C 7 7 2pz -1.250628 2.166119 1 C 12 12 2Pdxz -0.087147 0.150940 2 C 17 4 2pz -2.454585 -0.000027 2 C 20 7 2pz 2.501228 0.000027 2 C 25 12 2Pdxz -0.174291 -0.000002 ----------------------------------------------------------------------- Wavefunction = 9 Energy (eV) = 11.355625 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -0.633165 1.096649 1 C 2 2 2s 0.573888 -0.993984 1 C 5 5 2px 0.444864 -0.770522 1 C 8 8 2px -0.604122 1.046369 1 C 11 11 2Pdz2 -0.125360 0.217126 1 C 13 13 2Pdx2-y2 0.012300 -0.021304 2 C 14 1 2s 1.266309 -0.000006 2 C 15 2 2s -1.147760 0.000004 2 C 18 5 2px 0.889724 0.000002 2 C 21 8 2px -1.208243 -0.000006 2 C 24 11 2Pdz2 0.250717 -0.000000 2 C 26 13 2Pdx2-y2 -0.024599 0.000000 ----------------------------------------------------------------------- Wavefunction = 10 Energy (eV) = 13.301714 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz -1.426939 2.471548 1 C 7 7 2pz 1.381034 -2.392038 1 C 12 12 2Pdxz 0.026507 -0.045913 2 C 17 4 2pz -2.853893 -0.000007 2 C 20 7 2pz 2.762082 0.000007 2 C 25 12 2Pdxz -0.053016 -0.000001 ----------------------------------------------------------------------- Wavefunction = 11 Energy (eV) = 15.075510 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py 0.200596 -0.347446 1 C 6 6 2py -0.693327 1.200880 1 C 9 9 2Pdxy 0.107905 -0.186896 2 C 16 3 2py 0.401195 0.000002 2 C 19 6 2py -1.386655 -0.000001 2 C 22 9 2Pdxy -0.215810 0.000000 ----------------------------------------------------------------------- Wavefunction = 12 Energy (eV) = 19.624886 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.637582 -1.104339 1 C 2 2 2s -0.862985 1.494747 1 C 3 3 2py -0.000108 0.000188 1 C 5 5 2px -0.000364 0.000632 1 C 6 6 2py 0.000085 -0.000147 1 C 8 8 2px 0.486863 -0.843277 1 C 11 11 2Pdz2 0.100985 -0.174912 1 C 13 13 2Pdx2-y2 0.053563 -0.092774 2 C 14 1 2s 1.275179 0.000005 2 C 15 2 2s -1.725983 -0.000003 2 C 16 3 2py 0.000217 -0.000000 2 C 18 5 2px 0.000729 0.000001 2 C 19 6 2py -0.000170 0.000000 2 C 21 8 2px -0.973730 -0.000000 2 C 24 11 2Pdz2 0.201971 -0.000000 2 C 26 13 2Pdx2-y2 0.107126 0.000000 ----------------------------------------------------------------------- Wavefunction = 13 Energy (eV) = 20.259391 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 10 10 2Pdyz 0.420199 -0.727809 2 C 23 10 2Pdyz -0.840401 0.000001 ----------------------------------------------------------------------- Wavefunction = 14 Energy (eV) = 28.966979 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py 5.111741 -8.854633 1 C 6 6 2py -4.115228 7.128460 1 C 9 9 2Pdxy -0.173080 0.299811 2 C 16 3 2py -10.224210 0.000417 2 C 19 6 2py 8.231043 -0.000335 2 C 22 9 2Pdxy -0.346184 0.000014 ----------------------------------------------------------------------- Wavefunction = 15 Energy (eV) = 29.477375 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 4.051084 -7.016658 1 C 2 2 2s -3.251871 5.632387 1 C 5 5 2px 0.972860 -1.685051 1 C 8 8 2px -1.086126 1.881230 1 C 11 11 2Pdz2 0.323718 -0.560697 1 C 13 13 2Pdx2-y2 0.272770 -0.472451 2 C 14 1 2s -8.102144 0.000011 2 C 15 2 2s 6.503724 -0.000008 2 C 16 3 2py -0.000101 0.000000 2 C 18 5 2px 1.945728 0.000005 2 C 21 8 2px -2.172257 -0.000003 2 C 24 11 2Pdz2 -0.647438 -0.000000 2 C 26 13 2Pdx2-y2 -0.545539 0.000000 ----------------------------------------------------------------------- Wavefunction = 16 Energy (eV) = 33.672003 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz -4.569574 7.914722 1 C 7 7 2pz 3.350572 -5.803351 1 C 12 12 2Pdxz -0.517463 0.896272 2 C 17 4 2pz 9.139138 -0.000004 2 C 20 7 2pz -6.701136 0.000003 2 C 25 12 2Pdxz -1.034926 -0.000000 ----------------------------------------------------------------------- Wavefunction = 17 Energy (eV) = 39.387829 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py 3.281379 -5.683515 1 C 6 6 2py -2.707741 4.689942 1 C 9 9 2Pdxy 0.678953 -1.175979 2 C 16 3 2py -6.562756 -0.000010 2 C 19 6 2py 5.415478 0.000007 2 C 22 9 2Pdxy 1.357904 0.000001 ----------------------------------------------------------------------- Wavefunction = 18 Energy (eV) = 51.175493 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.518882 -0.899059 1 C 2 2 2s 0.228807 -0.396069 1 C 5 5 2px 1.773618 -3.071800 1 C 8 8 2px -1.485436 2.572707 1 C 11 11 2Pdz2 0.565965 -0.980263 1 C 13 13 2Pdx2-y2 -0.565482 0.979447 2 C 14 1 2s -1.038058 -0.000163 2 C 15 2 2s -0.457403 0.000119 2 C 18 5 2px 3.547060 -0.000104 2 C 21 8 2px -2.970743 0.000076 2 C 24 11 2Pdz2 -1.131915 0.000010 2 C 26 13 2Pdx2-y2 1.130967 0.000000 ----------------------------------------------------------------------- Wavefunction = 19 Energy (eV) = 52.011192 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 8.655816-15.002960 1 C 2 2 2s -6.341133 10.990946 1 C 5 5 2px -5.224679 9.055867 1 C 8 8 2px 3.822546 -6.625563 1 C 11 11 2Pdz2 -0.517219 0.896471 1 C 13 13 2Pdx2-y2 -0.018145 0.031473 2 C 14 1 2s 17.320850 -0.005419 2 C 15 2 2s -12.689004 0.003979 2 C 18 5 2px 10.454953 -0.003256 2 C 21 8 2px -7.649180 0.002385 2 C 24 11 2Pdz2 -1.034976 0.000331 2 C 26 13 2Pdx2-y2 -0.036329 0.000000 ----------------------------------------------------------------------- Wavefunction = 20 Energy (eV) = 55.624311 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz 2.171002 -3.767339 1 C 7 7 2pz -1.378722 2.392496 1 C 12 12 2Pdxz -0.926059 1.606988 2 C 17 4 2pz 4.348112 -0.003523 2 C 20 7 2pz -2.761324 0.002237 2 C 25 12 2Pdxz 1.854722 -0.001503 ----------------------------------------------------------------------- Wavefunction = 21 Energy (eV) = 61.966620 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.000114 -0.000198 1 C 2 2 2s -0.000083 0.000144 1 C 3 3 2py 9.755517-16.897003 1 C 6 6 2py -7.189339 12.452267 1 C 9 9 2Pdxy 0.519454 -0.899722 2 C 14 1 2s -0.000229 0.000000 2 C 15 2 2s 0.000166 -0.000000 2 C 16 3 2py 19.510994 0.000019 2 C 19 6 2py -14.378649 -0.000015 2 C 22 9 2Pdxy -1.038909 -0.000003 ----------------------------------------------------------------------- Wavefunction = 22 Energy (eV) = 68.612947 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 10 10 2Pdyz 1.197290 -2.073752 2 C 23 10 2Pdyz 2.394567 0.000007 ----------------------------------------------------------------------- Wavefunction = 23 Energy (eV) = 73.007411 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 17.161325-29.720945 1 C 2 2 2s -11.144836 19.301243 1 C 3 3 2py 0.000092 -0.000159 1 C 5 5 2px 4.811953 -8.333578 1 C 6 6 2py -0.000079 0.000137 1 C 8 8 2px -3.495974 6.054497 1 C 11 11 2Pdz2 -0.323354 0.559995 1 C 13 13 2Pdx2-y2 -0.017627 0.030524 2 C 14 1 2s -34.319756 -0.001668 2 C 15 2 2s 22.287786 0.001079 2 C 16 3 2py 0.000184 0.000000 2 C 18 5 2px 9.623066 0.000453 2 C 19 6 2py -0.000158 -0.000000 2 C 21 8 2px -6.991334 -0.000326 2 C 24 11 2Pdz2 0.646647 0.000028 2 C 26 13 2Pdx2-y2 0.035249 0.000000 ----------------------------------------------------------------------- Wavefunction = 24 Energy (eV) = 98.026751 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -2.693060 4.664591 1 C 2 2 2s 1.117440 -1.935510 1 C 5 5 2px -2.093491 3.626043 1 C 8 8 2px 1.672591 -2.897021 1 C 11 11 2Pdz2 0.081112 -0.140494 1 C 13 13 2Pdx2-y2 -1.502028 2.601590 2 C 14 1 2s -5.386188 -0.000036 2 C 15 2 2s 2.234922 0.000024 2 C 18 5 2px 4.186992 0.000005 2 C 21 8 2px -3.345190 -0.000004 2 C 24 11 2Pdz2 0.162227 0.000001 2 C 26 13 2Pdx2-y2 -3.004057 0.000000 ----------------------------------------------------------------------- Wavefunction = 25 Energy (eV) = 112.395767 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -13.317839 23.067392 1 C 2 2 2s 7.888429-13.663294 1 C 5 5 2px 17.122694-29.657457 1 C 8 8 2px -13.487119 23.360443 1 C 11 11 2Pdz2 -0.809571 1.402227 1 C 13 13 2Pdx2-y2 0.445484 -0.771607 2 C 14 1 2s -26.635866 -0.000011 2 C 15 2 2s 15.776974 0.000008 2 C 18 5 2px -34.245457 0.000085 2 C 21 8 2px 26.974297 -0.000066 2 C 24 11 2Pdz2 -1.619150 0.000002 2 C 26 13 2Pdx2-y2 0.890973 0.000000 ----------------------------------------------------------------------- Wavefunction = 26 Energy (eV) = 120.804009 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.000149 -0.000258 1 C 2 2 2s -0.000101 0.000176 1 C 3 3 2py -16.646164 28.831470 1 C 6 6 2py 13.203411-22.868555 1 C 9 9 2Pdxy 1.668253 -2.889444 2 C 14 1 2s -0.000299 -0.000000 2 C 15 2 2s 0.000203 0.000000 2 C 16 3 2py -33.291866 -0.000280 2 C 19 6 2py 26.406454 0.000221 2 C 22 9 2Pdxy -3.336458 -0.000027 ----------------------------------------------------------------------- *********************************************************************** k-point = 2 0.000000 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 26 Wavefunction = 1 Energy (eV) = -23.922179 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.263223 0.000000 1 C 2 2 2s 0.192843 0.000000 1 C 11 11 2Pdz2 -0.011773 -0.000000 2 C 14 1 2s 0.263223 0.000000 2 C 15 2 2s 0.192842 0.000000 2 C 24 11 2Pdz2 -0.011773 -0.000000 ----------------------------------------------------------------------- Wavefunction = 2 Energy (eV) = -12.177208 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz 0.286795 0.000000 1 C 7 7 2pz 0.215922 0.000000 2 C 17 4 2pz 0.286796 0.000000 2 C 20 7 2pz 0.215922 0.000000 ----------------------------------------------------------------------- Wavefunction = 3 Energy (eV) = -7.828559 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py 0.365823 0.000000 1 C 5 5 2px 0.629834 0.000000 1 C 6 6 2py 0.022078 0.000000 1 C 8 8 2px 0.038011 0.000000 1 C 9 9 2Pdxy 0.039070 0.000000 1 C 13 13 2Pdx2-y2 -0.067266 0.000000 2 C 16 3 2py -0.365823 -0.000000 2 C 18 5 2px -0.629834 -0.000000 2 C 19 6 2py -0.022078 0.000000 2 C 21 8 2px -0.038011 0.000000 2 C 22 9 2Pdxy 0.039070 0.000000 2 C 26 13 2Pdx2-y2 -0.067266 0.000000 ----------------------------------------------------------------------- Wavefunction = 4 Energy (eV) = -7.828037 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py 0.629703 0.000000 1 C 5 5 2px -0.365748 0.000000 1 C 6 6 2py 0.038106 0.000000 1 C 8 8 2px -0.022133 -0.000000 1 C 9 9 2Pdxy 0.067279 0.000000 1 C 13 13 2Pdx2-y2 0.039077 0.000000 2 C 16 3 2py -0.629702 -0.000000 2 C 18 5 2px 0.365748 0.000000 2 C 19 6 2py -0.038107 -0.000000 2 C 21 8 2px 0.022133 0.000000 2 C 22 9 2Pdxy 0.067279 0.000000 2 C 26 13 2Pdx2-y2 0.039077 0.000000 ----------------------------------------------------------------------- Wavefunction = 5 Energy (eV) = 2.484565 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.919615 0.000000 1 C 2 2 2s -0.850123 -0.000000 1 C 11 11 2Pdz2 0.349119 0.000000 2 C 14 1 2s 0.919614 0.000000 2 C 15 2 2s -0.850123 -0.000000 2 C 24 11 2Pdz2 0.349119 0.000000 ----------------------------------------------------------------------- Wavefunction = 6 Energy (eV) = 3.604684 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py 0.394644 0.000000 1 C 5 5 2px 0.685739 0.000000 1 C 6 6 2py 0.034331 0.000000 1 C 8 8 2px 0.059655 0.000000 1 C 9 9 2Pdxy -0.138062 0.000000 1 C 13 13 2Pdx2-y2 0.239898 0.000000 2 C 16 3 2py 0.394645 0.000000 2 C 18 5 2px 0.685739 0.000000 2 C 19 6 2py 0.034331 0.000000 2 C 21 8 2px 0.059655 0.000000 2 C 22 9 2Pdxy 0.138062 0.000000 2 C 26 13 2Pdx2-y2 -0.239898 0.000000 ----------------------------------------------------------------------- Wavefunction = 7 Energy (eV) = 3.605331 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py 0.685814 0.000000 1 C 5 5 2px -0.394686 0.000000 1 C 6 6 2py 0.059571 0.000000 1 C 8 8 2px -0.034284 -0.000000 1 C 9 9 2Pdxy -0.239924 -0.000000 1 C 13 13 2Pdx2-y2 -0.138077 0.000000 2 C 16 3 2py 0.685814 0.000000 2 C 18 5 2px -0.394686 -0.000000 2 C 19 6 2py 0.059570 0.000000 2 C 21 8 2px -0.034284 -0.000000 2 C 22 9 2Pdxy 0.239924 0.000000 2 C 26 13 2Pdx2-y2 0.138077 0.000000 ----------------------------------------------------------------------- Wavefunction = 8 Energy (eV) = 6.308674 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz 0.878097 0.000000 1 C 7 7 2pz -1.263025 0.000000 2 C 17 4 2pz 0.878097 0.000000 2 C 20 7 2pz -1.263025 -0.000000 ----------------------------------------------------------------------- Wavefunction = 9 Energy (eV) = 6.671886 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz -0.434728 -0.000000 1 C 7 7 2pz -0.563797 0.000000 2 C 17 4 2pz 0.434728 0.000000 2 C 20 7 2pz 0.563798 0.000000 ----------------------------------------------------------------------- Wavefunction = 10 Energy (eV) = 8.491790 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -1.382000 0.000000 1 C 2 2 2s 1.841881 0.000000 1 C 11 11 2Pdz2 0.208173 0.000000 2 C 14 1 2s 1.382000 0.000000 2 C 15 2 2s -1.841881 -0.000000 2 C 24 11 2Pdz2 -0.208173 -0.000000 ----------------------------------------------------------------------- Wavefunction = 11 Energy (eV) = 23.296829 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 1.426334 0.000000 1 C 2 2 2s -2.340357 0.000000 1 C 11 11 2Pdz2 -0.440912 -0.000000 2 C 14 1 2s 1.426334 0.000000 2 C 15 2 2s -2.340357 -0.000000 2 C 24 11 2Pdz2 -0.440912 -0.000000 ----------------------------------------------------------------------- Wavefunction = 12 Energy (eV) = 27.648195 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 10 10 2Pdyz -0.537423 0.000000 1 C 12 12 2Pdxz -0.907878 -0.000000 2 C 23 10 2Pdyz 0.537423 0.000000 2 C 25 12 2Pdxz 0.907878 0.000000 ----------------------------------------------------------------------- Wavefunction = 13 Energy (eV) = 27.648266 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 10 10 2Pdyz -0.907878 -0.000000 1 C 12 12 2Pdxz 0.537423 0.000000 2 C 23 10 2Pdyz 0.907878 0.000000 2 C 25 12 2Pdxz -0.537423 0.000000 ----------------------------------------------------------------------- Wavefunction = 14 Energy (eV) = 42.077995 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 10 10 2Pdyz 0.820585 0.000000 1 C 12 12 2Pdxz 1.439029 0.000000 2 C 23 10 2Pdyz 0.820585 0.000000 2 C 25 12 2Pdxz 1.439029 0.000000 ----------------------------------------------------------------------- Wavefunction = 15 Energy (eV) = 42.078139 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 10 10 2Pdyz 1.439029 0.000000 1 C 12 12 2Pdxz -0.820585 -0.000000 2 C 23 10 2Pdyz 1.439029 0.000000 2 C 25 12 2Pdxz -0.820585 0.000000 ----------------------------------------------------------------------- Wavefunction = 16 Energy (eV) = 47.579470 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py -3.440915 -0.000000 1 C 5 5 2px -5.948520 -0.000000 1 C 6 6 2py 2.070760 0.000000 1 C 8 8 2px 3.579848 0.000000 1 C 9 9 2Pdxy -0.581901 0.000000 1 C 13 13 2Pdx2-y2 1.005970 0.000000 2 C 16 3 2py -3.440910 -0.000000 2 C 18 5 2px -5.948521 0.000000 2 C 19 6 2py 2.070756 0.000000 2 C 21 8 2px 3.579849 0.000000 2 C 22 9 2Pdxy 0.581901 0.000000 2 C 26 13 2Pdx2-y2 -1.005970 0.000000 ----------------------------------------------------------------------- Wavefunction = 17 Energy (eV) = 47.581476 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py -5.950006 -0.000000 1 C 5 5 2px 3.441764 0.000000 1 C 6 6 2py 3.581028 0.000000 1 C 8 8 2px -2.071434 -0.000000 1 C 9 9 2Pdxy -1.005919 -0.000000 1 C 13 13 2Pdx2-y2 -0.581872 0.000000 2 C 16 3 2py -5.949996 -0.000000 2 C 18 5 2px 3.441764 0.000000 2 C 19 6 2py 3.581019 0.000000 2 C 21 8 2px -2.071434 -0.000000 2 C 22 9 2Pdxy 1.005919 0.000000 2 C 26 13 2Pdx2-y2 0.581872 0.000000 ----------------------------------------------------------------------- Wavefunction = 18 Energy (eV) = 53.636373 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py 13.219481 0.000000 1 C 5 5 2px 22.818516 0.000000 1 C 6 6 2py -10.175651 -0.000000 1 C 8 8 2px -17.564476 -0.000000 1 C 9 9 2Pdxy 0.298071 0.000000 1 C 13 13 2Pdx2-y2 -0.514509 0.000000 2 C 16 3 2py -13.219481 -0.000000 2 C 18 5 2px -22.818514 -0.000000 2 C 19 6 2py 10.175651 0.000000 2 C 21 8 2px 17.564474 0.000000 2 C 22 9 2Pdxy 0.298071 0.000000 2 C 26 13 2Pdx2-y2 -0.514509 0.000000 ----------------------------------------------------------------------- Wavefunction = 19 Energy (eV) = 53.636580 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py 22.818573 0.000000 1 C 5 5 2px -13.219516 0.000000 1 C 6 6 2py -17.564512 -0.000000 1 C 8 8 2px 10.175673 0.000000 1 C 9 9 2Pdxy 0.514492 0.000000 1 C 13 13 2Pdx2-y2 0.298062 0.000000 2 C 16 3 2py -22.818575 -0.000000 2 C 18 5 2px 13.219515 0.000000 2 C 19 6 2py 17.564512 0.000000 2 C 21 8 2px -10.175672 -0.000000 2 C 22 9 2Pdxy 0.514493 0.000000 2 C 26 13 2Pdx2-y2 0.298062 0.000000 ----------------------------------------------------------------------- Wavefunction = 20 Energy (eV) = 61.354767 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 6.921279 0.000000 1 C 2 2 2s -6.035748 0.000000 1 C 3 3 2py -0.000505 -0.000000 1 C 5 5 2px 0.000293 0.000000 1 C 6 6 2py 0.000389 0.000000 1 C 8 8 2px -0.000225 -0.000000 1 C 11 11 2Pdz2 2.091689 0.000000 2 C 14 1 2s -6.921279 0.000000 2 C 15 2 2s 6.035748 0.000000 2 C 16 3 2py -0.000505 -0.000000 2 C 18 5 2px 0.000295 0.000000 2 C 19 6 2py 0.000389 0.000000 2 C 21 8 2px -0.000227 0.000000 2 C 24 11 2Pdz2 -2.091689 -0.000000 ----------------------------------------------------------------------- Wavefunction = 21 Energy (eV) = 71.149014 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py 3.500213 0.000000 1 C 5 5 2px 6.066308 0.000000 1 C 6 6 2py -2.248035 -0.000000 1 C 8 8 2px -3.896128 -0.000000 1 C 9 9 2Pdxy -1.035294 -0.000000 1 C 13 13 2Pdx2-y2 1.794292 0.000000 2 C 16 3 2py -3.500221 -0.000000 2 C 18 5 2px -6.066304 -0.000000 2 C 19 6 2py 2.248041 0.000000 2 C 21 8 2px 3.896125 0.000000 2 C 22 9 2Pdxy -1.035295 -0.000000 2 C 26 13 2Pdx2-y2 1.794292 0.000000 ----------------------------------------------------------------------- Wavefunction = 22 Energy (eV) = 71.151468 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py 6.066087 0.000000 1 C 5 5 2px -3.500097 0.000000 1 C 6 6 2py -3.895953 0.000000 1 C 8 8 2px 2.247943 0.000000 1 C 9 9 2Pdxy -1.794296 -0.000000 1 C 13 13 2Pdx2-y2 -1.035297 0.000000 2 C 16 3 2py -6.066102 -0.000000 2 C 18 5 2px 3.500095 0.000000 2 C 19 6 2py 3.895965 0.000000 2 C 21 8 2px -2.247942 0.000000 2 C 22 9 2Pdxy -1.794297 0.000000 2 C 26 13 2Pdx2-y2 -1.035297 0.000000 ----------------------------------------------------------------------- Wavefunction = 23 Energy (eV) = 72.662531 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz 28.457573 0.000000 1 C 7 7 2pz -21.357458 0.000000 2 C 17 4 2pz -28.457573 0.000000 2 C 20 7 2pz 21.357458 0.000000 ----------------------------------------------------------------------- Wavefunction = 24 Energy (eV) = 73.921564 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py -17.624668 -0.000000 1 C 5 5 2px -30.404394 -0.000000 1 C 6 6 2py 14.130939 0.000000 1 C 8 8 2px 24.377346 0.000000 1 C 9 9 2Pdxy 0.558427 0.000000 1 C 13 13 2Pdx2-y2 -0.963344 0.000000 2 C 16 3 2py -17.624666 -0.000000 2 C 18 5 2px -30.404396 0.000000 2 C 19 6 2py 14.130938 0.000000 2 C 21 8 2px 24.377348 0.000000 2 C 22 9 2Pdxy -0.558426 -0.000000 2 C 26 13 2Pdx2-y2 0.963345 0.000000 ----------------------------------------------------------------------- Wavefunction = 25 Energy (eV) = 73.922421 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -0.000335 0.000000 1 C 2 2 2s 0.000235 0.000000 1 C 3 3 2py -30.404104 -0.000000 1 C 5 5 2px 17.624500 0.000000 1 C 6 6 2py 24.377174 0.000000 1 C 8 8 2px -14.130839 -0.000000 1 C 9 9 2Pdxy 0.963392 0.000000 1 C 13 13 2Pdx2-y2 0.558454 0.000000 2 C 14 1 2s 0.000335 0.000000 2 C 15 2 2s -0.000235 -0.000000 2 C 16 3 2py -30.404102 -0.000000 2 C 18 5 2px 17.624500 0.000000 2 C 19 6 2py 24.377174 0.000000 2 C 21 8 2px -14.130839 0.000000 2 C 22 9 2Pdxy -0.963391 0.000000 2 C 26 13 2Pdx2-y2 -0.558454 0.000000 ----------------------------------------------------------------------- Wavefunction = 26 Energy (eV) = 167.523977 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -68.035210 -0.000000 1 C 2 2 2s 43.196564 0.000000 1 C 11 11 2Pdz2 -0.722901 -0.000000 2 C 14 1 2s 68.035210 0.000000 2 C 15 2 2s -43.196564 -0.000000 2 C 24 11 2Pdz2 0.722901 0.000000 ----------------------------------------------------------------------- *********************************************************************** k-point = 3 0.779961 0.450334 0.000000 Spin component = 1 Num. wavefunctions = 26 Wavefunction = 1 Energy (eV) = -17.125979 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -0.227373 0.393843 1 C 2 2 2s -0.036204 0.062724 1 C 3 3 2py 0.076836 0.047406 1 C 5 5 2px -0.047388 0.076879 1 C 6 6 2py -0.236112 -0.145646 1 C 8 8 2px 0.145594 -0.236103 1 C 9 9 2Pdxy -0.029068 -0.017928 1 C 11 11 2Pdz2 -0.003022 0.005234 1 C 13 13 2Pdx2-y2 -0.017929 0.029072 2 C 14 1 2s 0.454579 0.013208 2 C 15 2 2s 0.072393 0.002110 2 C 16 3 2py -0.000017 -0.090283 2 C 18 5 2px -0.090310 -0.000021 2 C 19 6 2py 0.000028 0.277416 2 C 21 8 2px 0.277380 0.000013 2 C 22 9 2Pdxy -0.000001 -0.034152 2 C 24 11 2Pdz2 0.006041 0.000175 2 C 26 13 2Pdx2-y2 0.034156 0.000000 ----------------------------------------------------------------------- Wavefunction = 2 Energy (eV) = -17.125661 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.227398 -0.393846 1 C 2 2 2s 0.036213 -0.062706 1 C 3 3 2py 0.076851 0.047412 1 C 5 5 2px -0.047406 0.076832 1 C 6 6 2py -0.236093 -0.145664 1 C 8 8 2px 0.145630 -0.236092 1 C 9 9 2Pdxy -0.029068 -0.017932 1 C 11 11 2Pdz2 0.003022 -0.005235 1 C 13 13 2Pdx2-y2 -0.017932 0.029066 2 C 14 1 2s 0.454581 0.013260 2 C 15 2 2s 0.072379 0.002105 2 C 16 3 2py -0.000000 0.090299 2 C 18 5 2px 0.090281 -0.000005 2 C 19 6 2py -0.000008 -0.277416 2 C 21 8 2px -0.277397 -0.000021 2 C 22 9 2Pdxy -0.000001 0.034154 2 C 24 11 2Pdz2 0.006042 0.000176 2 C 26 13 2Pdx2-y2 -0.034153 0.000000 ----------------------------------------------------------------------- Wavefunction = 3 Energy (eV) = -15.231882 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 3 3 2py -0.092695 -0.053524 1 C 5 5 2px -0.053528 0.092701 1 C 6 6 2py -0.214119 -0.123641 1 C 8 8 2px -0.123662 0.214166 1 C 9 9 2Pdxy 0.017771 0.010260 1 C 13 13 2Pdx2-y2 -0.010258 0.017762 2 C 16 3 2py -0.000006 0.107038 2 C 18 5 2px -0.107045 -0.000006 2 C 19 6 2py -0.000011 0.247253 2 C 21 8 2px -0.247305 -0.000017 2 C 22 9 2Pdxy -0.000002 0.020521 2 C 26 13 2Pdx2-y2 0.020511 0.000000 ----------------------------------------------------------------------- Wavefunction = 4 Energy (eV) = -4.640938 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz 0.433839 -0.402835 1 C 7 7 2pz 0.080759 -0.074988 1 C 10 10 2Pdyz 0.046148 0.050250 1 C 12 12 2Pdxz -0.050246 0.046144 2 C 17 4 2pz -0.564889 -0.177423 2 C 20 7 2pz -0.105154 -0.033028 2 C 23 10 2Pdyz 0.020084 -0.065194 2 C 25 12 2Pdxz -0.065188 -0.020082 ----------------------------------------------------------------------- Wavefunction = 5 Energy (eV) = -4.640475 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz 0.012041 0.592008 1 C 7 7 2pz 0.002241 0.110179 1 C 10 10 2Pdyz 0.068212 -0.001012 1 C 12 12 2Pdxz 0.001013 0.068208 2 C 17 4 2pz -0.508286 0.303607 2 C 20 7 2pz -0.094597 0.056505 2 C 23 10 2Pdyz 0.035308 0.058381 2 C 25 12 2Pdxz 0.058378 -0.035306 ----------------------------------------------------------------------- Wavefunction = 6 Energy (eV) = 7.872199 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 10 10 2Pdyz 0.242495 -0.236454 1 C 12 12 2Pdxz -0.236459 -0.242501 2 C 23 10 2Pdyz -0.326022 -0.091781 2 C 25 12 2Pdxz 0.091782 -0.326030 ----------------------------------------------------------------------- Wavefunction = 7 Energy (eV) = 9.109956 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.306194 -0.530231 1 C 2 2 2s -0.119838 0.207537 1 C 3 3 2py -0.275780 -0.214082 1 C 5 5 2px 0.214006 -0.276010 1 C 6 6 2py 0.616400 0.478356 1 C 8 8 2px -0.478274 0.616660 1 C 9 9 2Pdxy -0.065989 -0.051186 1 C 11 11 2Pdz2 0.105659 -0.182964 1 C 13 13 2Pdx2-y2 -0.051205 0.065987 2 C 14 1 2s 0.606642 0.083160 2 C 15 2 2s -0.237439 -0.032556 2 C 16 3 2py -0.000064 -0.349106 2 C 18 5 2px -0.349241 -0.000136 2 C 19 6 2py 0.000033 0.780205 2 C 21 8 2px 0.780360 0.000192 2 C 22 9 2Pdxy -0.000016 0.083510 2 C 24 11 2Pdz2 0.209333 0.028694 2 C 26 13 2Pdx2-y2 -0.083520 0.000000 ----------------------------------------------------------------------- Wavefunction = 8 Energy (eV) = 9.110117 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.306209 -0.530328 1 C 2 2 2s -0.119899 0.207641 1 C 3 3 2py 0.275786 0.213961 1 C 5 5 2px -0.214082 0.276032 1 C 6 6 2py -0.616382 -0.478204 1 C 8 8 2px 0.478301 -0.616713 1 C 9 9 2Pdxy 0.066014 0.051203 1 C 11 11 2Pdz2 0.105656 -0.182991 1 C 13 13 2Pdx2-y2 0.051161 -0.065952 2 C 14 1 2s -0.606690 -0.083105 2 C 15 2 2s 0.237545 0.032532 2 C 16 3 2py -0.000020 -0.349068 2 C 18 5 2px -0.349335 -0.000035 2 C 19 6 2py 0.000045 0.780167 2 C 21 8 2px 0.780487 0.000081 2 C 22 9 2Pdxy -0.000005 0.083547 2 C 24 11 2Pdz2 -0.209339 -0.028677 2 C 26 13 2Pdx2-y2 -0.083473 0.000000 ----------------------------------------------------------------------- Wavefunction = 9 Energy (eV) = 10.833613 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -0.000071 0.000249 1 C 2 2 2s 0.000074 -0.000203 1 C 3 3 2py -0.671629 -0.387874 1 C 5 5 2px -0.387778 0.671578 1 C 6 6 2py 0.827211 0.477766 1 C 8 8 2px 0.477520 -0.827071 1 C 9 9 2Pdxy 0.130105 0.075116 1 C 13 13 2Pdx2-y2 -0.075149 0.130111 2 C 14 1 2s 0.000251 0.000062 2 C 15 2 2s -0.000213 -0.000037 2 C 16 3 2py -0.000036 0.775586 2 C 18 5 2px -0.775493 -0.000094 2 C 19 6 2py 0.000009 -0.955269 2 C 21 8 2px 0.955026 0.000152 2 C 22 9 2Pdxy -0.000025 0.150233 2 C 26 13 2Pdx2-y2 0.150254 0.000000 ----------------------------------------------------------------------- Wavefunction = 10 Energy (eV) = 16.040893 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz -3.991849 0.987500 1 C 7 7 2pz 3.619598 -0.895413 1 C 10 10 2Pdyz -0.002578 -0.010489 1 C 12 12 2Pdxz 0.010552 -0.002594 2 C 17 4 2pz 2.844802 2.965531 2 C 20 7 2pz -2.579516 -2.688987 2 C 23 10 2Pdyz -0.007789 0.007494 2 C 25 12 2Pdxz 0.007539 0.007835 ----------------------------------------------------------------------- Wavefunction = 11 Energy (eV) = 16.041468 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz -0.636112 4.060149 1 C 7 7 2pz 0.576787 -3.681493 1 C 10 10 2Pdyz 0.010724 0.001696 1 C 12 12 2Pdxz -0.001697 0.010722 2 C 17 4 2pz -3.839027 1.474470 2 C 20 7 2pz 3.480994 -1.336959 2 C 23 10 2Pdyz 0.003905 0.010123 2 C 25 12 2Pdxz 0.010121 -0.003905 ----------------------------------------------------------------------- Wavefunction = 12 Energy (eV) = 16.903580 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -1.960838 3.396800 1 C 2 2 2s 1.805321 -3.127398 1 C 3 3 2py 0.048011 0.032197 1 C 5 5 2px -0.032080 0.047772 1 C 6 6 2py -0.204872 -0.137588 1 C 8 8 2px 0.137370 -0.204678 1 C 9 9 2Pdxy 0.103533 0.069531 1 C 11 11 2Pdz2 -0.138133 0.239291 1 C 13 13 2Pdx2-y2 0.069529 -0.103567 2 C 14 1 2s 3.911394 0.265220 2 C 15 2 2s -3.601179 -0.244188 2 C 16 3 2py 0.000029 -0.057834 2 C 18 5 2px -0.057570 0.000007 2 C 19 6 2py 0.000040 0.246896 2 C 21 8 2px 0.246613 0.000032 2 C 22 9 2Pdxy 0.000020 0.124770 2 C 24 11 2Pdz2 0.275542 0.018684 2 C 26 13 2Pdx2-y2 -0.124797 0.000000 ----------------------------------------------------------------------- Wavefunction = 13 Energy (eV) = 16.903812 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -1.960221 3.395604 1 C 2 2 2s 1.804704 -3.126204 1 C 3 3 2py -0.048061 -0.032290 1 C 5 5 2px 0.032053 -0.047708 1 C 6 6 2py 0.204848 0.137567 1 C 8 8 2px -0.137493 0.204739 1 C 9 9 2Pdxy -0.103581 -0.069556 1 C 11 11 2Pdz2 -0.138075 0.239182 1 C 13 13 2Pdx2-y2 -0.069563 0.103607 2 C 14 1 2s -3.913554 -0.265470 2 C 15 2 2s 3.603062 0.244406 2 C 16 3 2py -0.000018 -0.057875 2 C 18 5 2px -0.057449 0.000018 2 C 19 6 2py 0.000026 0.246643 2 C 21 8 2px 0.246512 -0.000025 2 C 22 9 2Pdxy 0.000009 0.124712 2 C 24 11 2Pdz2 -0.275665 -0.018699 2 C 26 13 2Pdx2-y2 -0.124738 0.000000 ----------------------------------------------------------------------- Wavefunction = 14 Energy (eV) = 19.749927 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.000104 0.000788 1 C 2 2 2s -0.000053 -0.000687 1 C 3 3 2py 0.870498 0.502310 1 C 5 5 2px 0.502551 -0.870589 1 C 6 6 2py 0.078434 0.045372 1 C 8 8 2px 0.045108 -0.078337 1 C 9 9 2Pdxy -0.090349 -0.052163 1 C 13 13 2Pdx2-y2 0.052125 -0.090347 2 C 14 1 2s -0.000629 -0.000484 2 C 15 2 2s 0.000568 0.000390 2 C 16 3 2py 0.000072 1.005028 2 C 18 5 2px -1.005229 0.000236 2 C 19 6 2py 0.000104 0.090612 2 C 21 8 2px -0.090395 -0.000076 2 C 22 9 2Pdxy 0.000032 0.104325 2 C 26 13 2Pdx2-y2 0.104305 0.000000 ----------------------------------------------------------------------- Wavefunction = 15 Energy (eV) = 29.918776 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.000061 -0.000256 1 C 2 2 2s -0.000019 0.000177 1 C 3 3 2py -2.488016 -1.436597 1 C 5 5 2px -1.436601 2.488271 1 C 6 6 2py 2.073901 1.197489 1 C 8 8 2px 1.197511 -2.074161 1 C 9 9 2Pdxy -0.716470 -0.413654 1 C 13 13 2Pdx2-y2 0.413691 -0.716465 2 C 14 1 2s -0.000251 -0.000075 2 C 15 2 2s 0.000162 0.000072 2 C 16 3 2py 0.000003 2.872982 2 C 18 5 2px -2.873205 -0.000122 2 C 19 6 2py -0.000006 -2.394794 2 C 21 8 2px 2.395030 0.000105 2 C 22 9 2Pdxy 0.000034 -0.827308 2 C 26 13 2Pdx2-y2 -0.827323 0.000000 ----------------------------------------------------------------------- Wavefunction = 16 Energy (eV) = 43.256508 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz -3.524439 -4.359969 1 C 7 7 2pz 2.383625 2.948706 1 C 10 10 2Pdyz 0.807752 -0.623932 1 C 12 12 2Pdxz 0.623925 0.807743 2 C 17 4 2pz 2.129385 -5.187750 2 C 20 7 2pz -1.440131 3.508544 2 C 23 10 2Pdyz 0.952315 0.366498 2 C 25 12 2Pdxz 0.366493 -0.952304 ----------------------------------------------------------------------- Wavefunction = 17 Energy (eV) = 43.257597 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz -1.273474 -5.460929 1 C 7 7 2pz 0.861258 3.693260 1 C 10 10 2Pdyz -0.998658 0.209707 1 C 12 12 2Pdxz -0.209712 -0.998638 2 C 17 4 2pz -4.175277 3.740925 2 C 20 7 2pz 2.823766 -2.530011 2 C 23 10 2Pdyz 0.697766 0.744948 2 C 25 12 2Pdxz 0.744942 -0.697747 ----------------------------------------------------------------------- Wavefunction = 18 Energy (eV) = 53.670384 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -6.244906 10.820105 1 C 2 2 2s 4.118236 -7.135503 1 C 3 3 2py 1.553959 0.217170 1 C 5 5 2px -0.217144 1.553849 1 C 6 6 2py -0.599051 -0.083832 1 C 8 8 2px 0.083808 -0.599020 1 C 9 9 2Pdxy 0.522465 0.072904 1 C 11 11 2Pdz2 0.626346 -1.085154 1 C 13 13 2Pdx2-y2 0.072875 -0.522540 2 C 14 1 2s 11.585794 -4.693259 2 C 15 2 2s -7.640440 3.094977 2 C 16 3 2py -0.000444 -1.568134 2 C 18 5 2px -1.568026 0.000434 2 C 19 6 2py 0.000283 0.604530 2 C 21 8 2px 0.604500 -0.000264 2 C 22 9 2Pdxy 0.000039 0.527217 2 C 24 11 2Pdz2 -1.161951 0.470730 2 C 26 13 2Pdx2-y2 -0.527287 0.000000 ----------------------------------------------------------------------- Wavefunction = 19 Energy (eV) = 53.671035 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 6.250672-10.823519 1 C 2 2 2s -4.122053 7.137522 1 C 3 3 2py 1.551365 0.216438 1 C 5 5 2px -0.216897 1.552593 1 C 6 6 2py -0.597426 -0.083194 1 C 8 8 2px 0.083539 -0.598390 1 C 9 9 2Pdxy 0.522236 0.073031 1 C 11 11 2Pdz2 -0.626949 1.085679 1 C 13 13 2Pdx2-y2 0.073053 -0.522307 2 C 14 1 2s 11.578194 -4.688403 2 C 15 2 2s -7.635200 3.091820 2 C 16 3 2py -0.000540 1.567314 2 C 18 5 2px 1.568593 0.000257 2 C 19 6 2py 0.000361 -0.603547 2 C 21 8 2px -0.604549 -0.000154 2 C 22 9 2Pdxy 0.000012 -0.527628 2 C 24 11 2Pdz2 -1.161373 0.470242 2 C 26 13 2Pdx2-y2 0.527701 0.000000 ----------------------------------------------------------------------- Wavefunction = 20 Energy (eV) = 63.386129 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -2.968216 5.141020 1 C 2 2 2s 2.827338 -4.897058 1 C 3 3 2py -2.065537 -1.545436 1 C 5 5 2px 1.543068 -2.062027 1 C 6 6 2py 1.569694 1.174441 1 C 8 8 2px -1.172615 1.566996 1 C 9 9 2Pdxy 1.027591 0.768933 1 C 11 11 2Pdz2 0.381551 -0.660897 1 C 13 13 2Pdx2-y2 0.769021 -1.027694 2 C 14 1 2s -5.893929 -0.703541 2 C 15 2 2s 5.614225 0.670175 2 C 16 3 2py 0.000160 -2.579949 2 C 18 5 2px -2.575720 0.000048 2 C 19 6 2py -0.000125 1.960616 2 C 21 8 2px 1.957361 -0.000029 2 C 22 9 2Pdxy 0.000008 -1.283561 2 C 24 11 2Pdz2 0.757672 0.090462 2 C 26 13 2Pdx2-y2 1.283696 0.000000 ----------------------------------------------------------------------- Wavefunction = 21 Energy (eV) = 63.388294 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 2.966636 -5.138750 1 C 2 2 2s -2.826237 4.895511 1 C 3 3 2py -2.063501 -1.544177 1 C 5 5 2px 1.544247 -2.063761 1 C 6 6 2py 1.568173 1.173524 1 C 8 8 2px -1.173555 1.568364 1 C 9 9 2Pdxy 1.027809 0.769124 1 C 11 11 2Pdz2 -0.381474 0.660741 1 C 13 13 2Pdx2-y2 0.769040 -1.027820 2 C 14 1 2s -5.892369 -0.703310 2 C 15 2 2s 5.613473 0.669999 2 C 16 3 2py 0.000172 2.577055 2 C 18 5 2px 2.577303 -0.000072 2 C 19 6 2py -0.000143 -1.958462 2 C 21 8 2px -1.958632 0.000054 2 C 22 9 2Pdxy 0.000074 1.283595 2 C 24 11 2Pdz2 0.757656 0.090413 2 C 26 13 2Pdx2-y2 -1.283554 0.000000 ----------------------------------------------------------------------- Wavefunction = 22 Energy (eV) = 78.733019 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 4 4 2pz -0.000098 -0.000018 1 C 10 10 2Pdyz 0.573574 -1.781249 1 C 12 12 2Pdxz -1.781298 -0.573583 2 C 17 4 2pz -0.000008 -0.000100 2 C 23 10 2Pdyz 1.829393 -0.393901 2 C 25 12 2Pdxz 0.393906 1.829442 ----------------------------------------------------------------------- Wavefunction = 23 Energy (eV) = 110.038402 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 0.001557 0.001791 1 C 2 2 2s -0.000976 -0.001072 1 C 3 3 2py 3.235554 1.866443 1 C 5 5 2px 1.869072 -3.234289 1 C 6 6 2py -2.933288 -1.692292 1 C 8 8 2px -1.694361 2.932333 1 C 9 9 2Pdxy -2.236884 -1.291465 1 C 13 13 2Pdx2-y2 1.291519 -2.236798 2 C 14 1 2s -0.000783 -0.002244 2 C 15 2 2s 0.000447 0.001381 2 C 16 3 2py -0.001519 3.735301 2 C 18 5 2px -3.735505 0.001390 2 C 19 6 2py 0.001193 -3.386453 2 C 21 8 2px 3.386650 -0.001076 2 C 22 9 2Pdxy -0.000089 2.582931 2 C 26 13 2Pdx2-y2 2.582883 0.000000 ----------------------------------------------------------------------- Wavefunction = 24 Energy (eV) = 127.164487 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -0.022222 0.012182 1 C 2 2 2s 0.014035 -0.007822 1 C 3 3 2py 41.490173 23.996738 1 C 5 5 2px 23.997774-41.526752 1 C 6 6 2py -32.639942-18.877983 1 C 8 8 2px -18.878786 32.668583 1 C 9 9 2Pdxy 0.593920 0.342901 1 C 11 11 2Pdz2 -0.000810 0.000426 1 C 13 13 2Pdx2-y2 -0.342658 0.591903 2 C 14 1 2s -0.021840 0.013132 2 C 15 2 2s 0.013903 -0.008229 2 C 16 3 2py -0.019290 47.930031 2 C 18 5 2px -47.961990 -0.036714 2 C 19 6 2py 0.015204-37.706104 2 C 21 8 2px 37.731125 0.028854 2 C 22 9 2Pdxy 0.000800 -0.685795 2 C 24 11 2Pdz2 -0.000780 0.000488 2 C 26 13 2Pdx2-y2 -0.683937 0.000000 ----------------------------------------------------------------------- Wavefunction = 25 Energy (eV) = 128.062849 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s -19.235130 33.289673 1 C 2 2 2s 12.058729-20.869671 1 C 3 3 2py 18.595808 17.186106 1 C 5 5 2px -17.155481 18.619223 1 C 6 6 2py -14.563514-13.459541 1 C 8 8 2px 13.435457-14.581859 1 C 9 9 2Pdxy -0.855093 -0.788469 1 C 11 11 2Pdz2 -0.706414 1.222556 1 C 13 13 2Pdx2-y2 -0.789131 0.854558 2 C 14 1 2s 37.478039 8.446573 2 C 15 2 2s -23.495413 -5.295245 2 C 16 3 2py -0.010321-25.340321 2 C 18 5 2px -25.337111 -0.028103 2 C 19 6 2py 0.008121 19.845589 2 C 21 8 2px 19.843012 0.022050 2 C 22 9 2Pdxy 0.000850 -1.164014 2 C 24 11 2Pdz2 1.376378 0.310193 2 C 26 13 2Pdx2-y2 1.164066 0.000000 ----------------------------------------------------------------------- Wavefunction = 26 Energy (eV) = 128.066463 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) 1 C 1 1 2s 19.209581-33.272953 1 C 2 2 2s -12.042679 20.859163 1 C 3 3 2py 18.649109 17.192543 1 C 5 5 2px -17.161358 18.606611 1 C 6 6 2py -14.605315-13.464577 1 C 8 8 2px 13.440043-14.571891 1 C 9 9 2Pdxy -0.855375 -0.788824 1 C 11 11 2Pdz2 0.705419 -1.221870 1 C 13 13 2Pdx2-y2 -0.789211 0.855905 2 C 14 1 2s 37.511604 8.439273 2 C 15 2 2s -23.516413 -5.290676 2 C 16 3 2py -0.002518 25.345547 2 C 18 5 2px 25.293173 -0.003449 2 C 19 6 2py 0.001977-19.849720 2 C 21 8 2px -19.808525 0.002709 2 C 22 9 2Pdxy 0.000076 1.162692 2 C 24 11 2Pdz2 1.377519 0.309918 2 C 26 13 2Pdx2-y2 -1.163344 0.000000 -----------------------------------------------------------------------