PBE0a3p HOMO=54, LUMO=55, Egap=6.04, EFermi=-4.36, VB bottom: ov=22, Evb=-32.40, sep=19 (CrP at -50, CrS at -80) NBO: Cr -3.30, C +0.99, O -0.44 +7.86 Cr4s 0.50 +5.95 Cr4p 0.53*3 +0.78 C2psig 0.76 -2.98 C2ppi 0.58*2 -5.92 Cr3dxy 1.62*3 -7.66 Cr3dz2 1.16*2 or Cr(sp3d2) 0.74*6 -8.06 C2s 1.04 -9.58 O2ppi 1.52*2 -12.08 O2psig 1.67 -28.26 O2s 1.69 -------------------------------------------------------------------------------- 83-84: 23.895 0.00 CrDRY* Crd 72.76 Cr1D 0 71-82: 23.452 0.00 OPRY* Op 2.21 O8P+1, 1.32 Cr1P+1, .56 C2P+1 65-70: 23.019 0.02 CSPRY* Csp2.5 11.76 O8S 0, 4.65 C2S 0, 4.51 C2P 0, 4.31 C2S 0 64: 20.230 0.00 CrSRY* Crs 384.58 Cr1S 0 52-57: 19.307 0.01 COsig* 70%Csp2+30%Osp .90 O8S 0, .67 C2S 0, .62 O8S 0, .55 C2P 0, .26 C2S 0 61-63: 16.992 0.00 CrDyxRY* Crd 3.52 Cr1D+1 58-60: 13.869 0.00 CrDyxRY* Crd 4.64 Cr1D+1, 1.73 Cr1D+1 46-51: 10.987 0.05 CrCsig* 63%Crsp3d2+37%Cs2p 4.92 Cr1P 0, 3.89 Cr1S 0, 1.47 C2S 0 34-45: 0.827 0.11 COpi* 75%Cp+25%Op .36 C2P+1, .16 C2P+1, .12 O8P+1, .12 O8P+1 -------------------------------------------------------------------------------- 31-33: -6.078 1.63 CrDyxLP Crd .33 Cr1D+1, .13 Cr1D+1, .13 Cr1D+1 19-30:-13.314 2.00 COpi 25%Cp+75%Op .17 O8P+1, .12 O8P+1, .057 C2P+1 13-18:-17.094 1.91 CrCsig 37%Crsp3d2+63%Cs2p .68 Cr1P 0, .66 Cr1S 0, .20 O8S 0 7-12:-21.110 1.98 OLP Osp .30 O8S 0, .17 O8S 0, .11 O8P 0, .10 O8S 0, .077 C2S 0 1-6:-35.707 2.00 COsig 30%Csp2+70%Osp .076 O8P 0, .065 C2P 0, .062 O8S 0, .060 O8S 0, .047 C2S 0, ... MO: 82: 13.092 22.54 Cr1P 0, 13.15 C4P 0, 13.15 C2P 0, 13.12 C4S 0, 13.12 C2S 0 81: 12.889 27.48 C3S 0, 27.48 C5S 0, 21.73 C7S 0, 21.73 C6S 0 80: 12.889 32.70 C2S 0, 32.70 C4S 0, 11.30 C7S 0, 11.30 C6S 0 79: 12.475 88.11 Cr1S 0 78: 11.453 .13 C4D-1, .13 C6D-2, .13 C5D+1, .13 C3D+1, .13 C7D-2, .13 C... 77: 10.970 9.63 Cr1D+1, 3.32 C2P-1, 3.32 C4P-1, 3.32 C7P 0, 3.32 C6P 0 76: 10.970 9.53 Cr1D-1, 3.29 C7P+1, 3.29 C6P+1, 3.29 C5P-1, 3.29 C3P-1 75: 10.970 9.54 Cr1D-2, 3.29 C4P+1, 3.29 C2P+1, 3.29 C3P 0, 3.29 C5P 0 74: 10.586 39.72 C3S 0, 39.72 C5S 0, 29.57 C6S 0, 29.57 C7S 0, 14.31 Cr1D 0 73: 10.586 45.94 C2S 0, 45.94 C4S 0, 17.13 C6S 0, 17.13 C7S 0, 14.31 Cr1D+2 72: 10.259 14.60 C7S 0, 14.60 C6S 0, 7.47 Cr1P-1, 6.30 C6P-1, 6.30 C7P-1... 71: 10.259 14.72 C5S 0, 14.72 C3S 0, 7.53 Cr1P+1, 6.35 C5P+1, 6.35 C3P+1... 70: 10.259 16.86 C4S 0, 16.86 C2S 0, 8.62 Cr1P 0, 7.27 C2P 0, 7.27 C4P 0... 69: 10.172 2.00 C6P 0, 2.00 C4P-1, 2.00 C7P 0, 2.00 C2P-1 68: 10.172 1.36 C2P+1, 1.36 C5P 0, 1.36 C3P 0, 1.36 C4P+1, .64 C6P+1, .6... 67: 10.172 1.36 C3P-1, 1.36 C7P+1, 1.36 C5P-1, 1.36 C6P+1, .64 C5P 0, .6... 66: 8.694 103.13 Cr1S 0 65: 7.711 18.50 C7P-1, 18.50 C6P-1, 13.22 Cr1D 0, 11.55 O13S 0, 11.55 O... 64: 7.711 16.70 C5P+1, 16.70 C3P+1, 13.22 Cr1D+2, 11.31 C4P 0, 11.31 C2... 63: 7.475 .52 C5P-1, .52 C3P-1, .52 C4P-1, .52 C2P-1, .24 C7P+1, .24 C... 62: 7.475 .54 C6P+1, .54 C7P+1, .54 C4P+1, .54 C2P+1, .33 C5P-1, .33 C... 61: 7.475 .73 C6P 0, .73 C7P 0, .73 C5P 0, .73 C3P 0 60: 7.020 9.96 Cr1P-1, 5.56 O12S 0, 5.56 O13S 0, 3.93 C6P-1, 3.93 C7P-1 59: 7.020 9.59 Cr1P+1, 5.35 O9S 0, 5.35 O11S 0, 3.78 C3P+1, 3.78 C5P+1 58: 7.020 9.68 Cr1P 0, 5.40 O10S 0, 5.40 O8S 0, 3.82 C4P 0, 3.82 C2P 0 57: 5.807 38.07 Cr1S 0, 13.69 Cr1S 0, 10.70 C5S 0, 10.70 C2S 0, 10.70 C... 56: 3.222 11.76 C3S 0, 11.76 C5S 0, 8.57 Cr1D 0, 7.66 C6S 0, 7.66 C7S 0... 55: 3.222 12.80 C2S 0, 12.80 C4S 0, 8.57 Cr1D+2, 6.25 Cr1D 0, 5.58 C7S ... 54: 2.679 6.02 Cr1D+1 53: 2.679 4.69 Cr1D-1, 1.40 Cr1D-2 52: 2.679 4.82 Cr1D-2, 1.34 Cr1D-1 51: 2.580 5.95 C7P-1, 5.95 C6P-1, 3.54 O12S 0, 3.54 O13S 0, 1.70 Cr1P-1 50: 2.580 3.73 C3P+1, 3.73 C5P+1, 2.37 C2P 0, 2.37 C4P 0, 2.22 O9S 0, 2... 49: 2.580 3.89 C4P 0, 3.89 C2P 0, 2.31 O10S 0, 2.31 O8S 0, 2.22 C3P+1, ... 48: 0.798 .085 C2P-1, .085 C7P 0, .085 C6P 0, .085 C4P-1, .060 C7P 0, ... 47: 0.798 .087 C7P+1, .087 C5P-1, .087 C3P-1, .087 C6P+1, .061 C7P+1, ... 46: 0.798 .085 C2P+1, .085 C5P 0, .085 C3P 0, .085 C4P+1, .060 C2P+1, ... 45: 0.698 .83 Cr1D 0, .32 Cr1D 0 44: 0.698 .83 Cr1D+2, .32 Cr1D+2 43: 0.311 13.62 Cr1S 0 42: -0.134 .15 Cr1D-2, .063 Cr1D+1, .050 Cr1D-2 41: -0.134 .20 Cr1D-1, .067 Cr1D-1 40: -0.134 .17 Cr1D+1, .056 Cr1D+1, .051 Cr1D-2 39: -0.802 .048 C4P+1, .048 C6P+1, .048 C2P+1, .048 C7P+1, .041 C6P+1, ... 38: -0.802 .031 C4P-1, .031 C2P-1, .031 C5P-1, .031 C3P-1, .027 C5P-1, ... 37: -0.802 .031 C6P 0, .031 C5P 0, .031 C7P 0, .031 C3P 0, .028 C4P-1, ... 36: -1.345 .18 Cr1P+1, .075 C5S 0, .075 C3S 0, .064 C3S 0, .064 C5S 0 35: -1.345 .18 Cr1P-1, .076 C7S 0, .076 C6S 0, .064 C7S 0, .064 C6S 0 34: -1.345 .19 Cr1P 0, .079 C2S 0, .079 C4S 0, .067 C2S 0, .067 C4S 0 -------------------------------------------------------------------------------- 33: -7.380 .19 Cr1D-1, .069 Cr1D-1, .050 Cr1D-1 32: -7.380 .19 Cr1D-2, .069 Cr1D-2, .050 Cr1D-2 31: -7.380 .19 Cr1D+1, .071 Cr1D+1, .052 Cr1D+1 30:-11.901 .058 C3S 0, .058 C5S 0, .043 C3P+1, .043 C5P+1, .037 Cr1P+1,... 29:-11.901 .061 C2S 0, .061 C4S 0, .046 C2P 0, .046 C4P 0, .039 Cr1P 0,... 28:-11.901 .057 C7S 0, .057 C6S 0, .043 C7P-1, .043 C6P-1, .037 Cr1P-1,... 27:-12.853 .043 Cr1D 0, .029 C4P 0, .029 C2P 0, .026 C6P-1, .026 C7P-1,... 26:-12.853 .043 Cr1D+2, .037 C5P+1, .037 C3P+1, .030 C5S 0, .030 C3S 0,... 25:-13.176 .042 O8P-1, .042 O13P 0, .042 O12P 0, .042 O10P-1, .030 O8P-... 24:-13.176 .042 O8P+1, .042 O9P 0, .042 O11P 0, .042 O10P+1, .029 O8P+1... 23:-13.176 .042 O13P+1, .042 O9P-1, .042 O11P-1, .042 O12P+1, .029 O13P... 22:-13.372 .040 O10P+1, .040 O12P+1, .040 O8P+1, .040 O13P+1, .028 O10P... 21:-13.372 .027 O13P 0, .027 O11P 0, .027 O12P 0, .027 O9P 0, .019 O13P... 20:-13.372 .027 O10P-1, .027 O11P-1, .027 O9P-1, .027 O8P-1, .019 O10P-... 19:-13.807 .026 O8P+1, .026 O13P+1, .026 O12P+1, .026 O10P+1, .018 O8P+... 18:-13.807 .019 O13P 0, .019 O11P 0, .019 O9P 0, .019 O12P 0, .013 O13P... 17:-13.807 .021 O9P-1, .021 O11P-1, .021 O8P-1, .021 O10P-1, .014 O9P-1... 16:-13.920 .033 O12P 0, .033 O10P-1, .033 O13P 0, .033 O8P-1, .023 O12P... 15:-13.920 .030 O10P+1, .030 O11P 0, .030 O9P 0, .030 O8P+1, .021 O10P+... 14:-13.920 .030 O12P+1, .030 O11P-1, .030 O9P-1, .030 O13P+1, .021 O12P... 13:-14.534 .089 Cr1S 0, .023 O12P-1, .023 O10P 0, .023 O8P 0, .023 O13P... 12:-16.252 .037 O8P 0, .037 O10P 0, .034 O8S 0, .034 O10S 0, .033 C2S 0... 11:-16.252 .031 O9P+1, .031 O11P+1, .029 O9S 0, .029 O11S 0, .028 C3S 0... 10:-16.352 .053 C4S 0, .053 C2S 0, .052 O10P 0, .052 O8P 0, .052 O10S 0... 9:-16.352 .053 C6S 0, .053 C7S 0, .052 O12P-1, .052 O13P-1, .052 O12S ... 8:-16.352 .053 C5S 0, .053 C3S 0, .052 O11P+1, .052 O9P+1, .052 O11S 0... 7:-17.617 .034 Cr1S 0, .026 C3S 0, .026 C5S 0, .026 C6S 0, .026 C7S 0,... 6:-32.356 .038 O13S 0, .038 O12S 0, .036 O8S 0, .036 O10S 0, .026 O13S... 5:-32.356 .049 O9S 0, .049 O11S 0, .034 O9S 0, .034 O11S 0, .016 O9S 0... 4:-32.368 .067 O10S 0, .067 O8S 0, .046 O10S 0, .046 O8S 0, .021 O10S ... 3:-32.368 .066 O12S 0, .066 O13S 0, .045 O12S 0, .045 O13S 0, .021 O12... 2:-32.368 .073 O11S 0, .073 O9S 0, .050 O11S 0, .050 O9S 0, .023 O11S ... 1:-32.398 .025 O10S 0, .025 O11S 0, .025 O12S 0, .025 O9S 0, .025 O13S...