SWizard program: Copyright (c) S. I. Gorelsky, 1999-2004. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that license. **************************************************************** Use of this program should be acknowledged in publications as: S.I. Gorelsky, SWizard program, http://www.sg-chem.net/ **************************************************************** The file SWizard.txt was created on 06-22-2004 from the Gaussian 98/03 output file (S-G98-UV.OUT) CrF6 B3LYP/LanL2DZ Test Guess=Check TD=(NStates=90,singlet) SCF=Tight # (nm 1000 cm-1 eV) (f) (Assignment; H=HOMO,L=LUMO,L+1=LUMO+1,etc.) 1 640.7 15.6 1.94 0.0000 S H-1->L+0(+47%), H-0->L+1(47%), 2 640.6 15.6 1.94 0.0000 S H-0->L+2(+44%), H-2->L+0(+44%), 3 640.6 15.6 1.94 0.0000 S H-1->L+2(44%), H-2->L+1(+44%), 4 620.0 16.1 2.00 0.0000 S H-1->L+1(34%), H-0->L+0(+34%), H-2->L+2(+34%), 5 603.5 16.6 2.05 0.0000 S H-1->L+0(+51%), H-0->L+1(+51%), 6 603.5 16.6 2.05 0.0000 S H-2->L+0(+50%), H-0->L+2(50%), 7 603.5 16.6 2.05 0.0000 S H-2->L+1(+50%), H-1->L+2(+50%), 8 523.0 19.1 2.37 0.0000 S H-7->L+0(+29%), H-6->L+1(29%), H-8->L+2(29%), 9 519.6 19.2 2.39 0.0000 S H-5->L+1(38%), H-4->L+0(+38%), H-8->L+2(11%), 10 519.5 19.2 2.39 0.0000 S H-3->L+2(+50%), H-4->L+0(13%), H-5->L+1(13%), H-6->L+1(8%), H-7->L+0(8%), 11 515.2 19.4 2.41 0.0000 S H-5->L+0(+48%), H-4->L+1(48%), 12 515.2 19.4 2.41 0.0000 S H-3->L+1(+48%), H-5->L+2(48%), 13 515.2 19.4 2.41 0.0000 S H-3->L+0(+48%), H-4->L+2(48%), 14 495.0 20.2 2.51 0.0012 S H-5->L+2(+35%), H-3->L+1(+35%), H-8->L+1(+10%), H-6->L+2(10%), 15 495.0 20.2 2.51 0.0012 S H-4->L+2(+35%), H-3->L+0(+35%), H-8->L+0(10%), H-7->L+2(10%), 16 494.9 20.2 2.51 0.0012 S H-5->L+0(+37%), H-4->L+1(+37%), H-7->L+1(+10%), H-6->L+0(+10%), 17 491.1 20.4 2.52 0.0000 S H-5->L+1(+34%), H-4->L+0(+34%), H-3->L+2(+34%), 18 483.2 20.7 2.57 0.0000 S H-7->L+0(+42%), H-6->L+1(+42%), H-3->L+2(+13%), 19 483.1 20.7 2.57 0.0000 S H-8->L+2(+56%), H-7->L+0(+14%), H-6->L+1(14%), H-5->L+1(10%), H-4->L+0(+10%), 20 469.1 21.3 2.64 0.0000 S H-7->L+1(50%), H-6->L+0(+50%), 21 469.1 21.3 2.64 0.0000 S H-8->L+1(+50%), H-6->L+2(+49%), 22 469.1 21.3 2.64 0.0000 S H-8->L+0(50%), H-7->L+2(+49%), 23 399.1 25.1 3.11 0.0000 S H-1->L+1(+31%), H-0->L+0(+31%), H-12->L+3(+5%), 24 399.1 25.1 3.11 0.0000 S H-2->L+2(+41%), H-1->L+1(+10%), H-0->L+0(10%), H-12->L+4(5%), 25 386.0 25.9 3.21 0.0144 S H-6->L+2(21%), H-8->L+1(+21%), H-11->L+2(13%), H-9->L+1(13%), 26 386.0 25.9 3.21 0.0144 S H-7->L+2(+21%), H-8->L+0(+21%), H-10->L+2(+13%), H-9->L+0(+13%), 27 386.0 25.9 3.21 0.0145 S H-7->L+1(+25%), H-6->L+0(+25%), H-11->L+0(16%), H-10->L+1(16%), 28 335.2 29.8 3.70 0.0000 S H-11->L+0(+49%), H-10->L+1(49%), 29 335.2 29.8 3.70 0.0000 S H-9->L+1(48%), H-11->L+2(+48%), 30 335.2 29.8 3.70 0.0000 S H-9->L+0(48%), H-10->L+2(+48%), 31 333.7 30.0 3.72 0.0000 S H-9->L+2(+65%), H-10->L+0(16%), H-11->L+1(16%), 32 333.7 30.0 3.72 0.0000 S H-11->L+1(48%), H-10->L+0(+48%), 33 329.8 30.3 3.76 0.0000 S H-9->L+2(+34%), H-10->L+0(+34%), H-11->L+1(+34%), 34 296.5 33.7 4.18 0.0209 S H-11->L+0(+27%), H-10->L+1(+27%), H-3->L+3(22%), H-9->L+3(6%), 35 296.4 33.7 4.18 0.0209 S H-11->L+2(+20%), H-9->L+1(+20%), H-4->L+4(12%), H-10->L+2(7%), H-9->L+0(7%), 36 296.4 33.7 4.18 0.0209 S H-10->L+2(+20%), H-9->L+0(+20%), H-5->L+4(+12%), H-11->L+2(+7%), H-9->L+1(+7%), 37 270.4 37.0 4.59 0.0000 S H-12->L+0(+49%), H-12->L+1(+44%), 38 270.4 37.0 4.59 0.0000 S H-12->L+1(+49%), H-12->L+0(44%), 39 270.4 37.0 4.59 0.0000 S H-12->L+2(+93%), 40 251.8 39.7 4.92 0.0000 S H-0->L+3(+70%), H-0->L+4(+23%), 41 251.8 39.7 4.92 0.0000 S H-1->L+3(+70%), H-1->L+4(23%), 42 251.8 39.7 4.92 0.0000 S H-2->L+4(+93%), 43 248.5 40.2 4.99 0.0000 S H-14->L+1(45%), H-13->L+0(+45%), 44 248.5 40.2 4.99 0.0000 S H-14->L+2(42%), H-15->L+0(+42%), 45 248.5 40.2 4.99 0.0000 S H-13->L+2(42%), H-15->L+1(+42%), 46 244.8 40.9 5.07 0.0000 S H-2->L+3(+98%), 47 244.8 40.9 5.07 0.0000 S H-0->L+4(+73%), H-0->L+3(24%), 48 244.8 40.9 5.07 0.0000 S H-1->L+4(+73%), H-1->L+3(+24%), 49 244.7 40.9 5.07 0.0000 S H-14->L+1(+45%), H-13->L+0(+45%), H-16->L+2(+18%), 50 244.7 40.9 5.07 0.0000 S H-15->L+1(+45%), H-13->L+2(+45%), H-17->L+0(+14%), 51 244.7 40.9 5.07 0.0000 S H-15->L+0(+45%), H-14->L+2(+45%), H-17->L+1(14%), 52 231.8 43.1 5.35 0.0000 S H-14->L+0(+47%), H-13->L+1(47%), 53 231.7 43.2 5.35 0.0000 S H-15->L+2(+63%), H-14->L+0(16%), H-13->L+1(16%), 54 229.3 43.6 5.41 0.0000 S H-16->L+1(+74%), H-17->L+1(25%), 55 229.3 43.6 5.41 0.0000 S H-16->L+0(+74%), H-17->L+0(+25%), 56 229.3 43.6 5.41 0.0000 S H-17->L+2(+99%), 57 227.7 43.9 5.45 0.0000 S H-4->L+3(+55%), H-4->L+4(+18%), H-7->L+4(+12%), 58 227.7 43.9 5.45 0.0000 S H-5->L+3(+55%), H-5->L+4(18%), H-6->L+4(12%), 59 227.7 43.9 5.45 0.0000 S H-3->L+4(+80%), H-8->L+3(+18%), 60 225.7 44.3 5.49 0.0002 S H-7->L+3(+66%), H-7->L+4(+22%), 61 225.7 44.3 5.49 0.0002 S H-6->L+3(+66%), H-6->L+4(22%), 62 225.6 44.3 5.50 0.0002 S H-8->L+4(+94%), 63 217.6 45.9 5.70 0.0000 S H-8->L+3(+81%), H-3->L+4(19%), 64 217.6 46.0 5.70 0.0000 S H-6->L+4(+57%), H-6->L+3(+19%), H-5->L+3(+13%), 65 217.6 46.0 5.70 0.0000 S H-7->L+4(+57%), H-7->L+3(19%), H-4->L+3(13%), 66 206.6 48.4 6.00 0.0000 S H-16->L+2(+77%), H-14->L+1(7%), H-13->L+0(7%), 67 206.5 48.4 6.00 0.0000 S H-17->L+0(+57%), H-16->L+0(19%), H-15->L+1(7%), H-13->L+2(7%), 68 206.5 48.4 6.00 0.0000 S H-17->L+1(+57%), H-16->L+1(+19%), H-15->L+0(+7%), H-14->L+2(+7%), 69 200.8 49.8 6.17 0.0278 S H-3->L+3(+48%), H-9->L+3(42%), 70 200.8 49.8 6.17 0.0277 S H-4->L+4(+36%), H-10->L+4(32%), H-4->L+3(12%), H-10->L+3(+11%), 71 200.8 49.8 6.17 0.0277 S H-5->L+4(+36%), H-11->L+4(32%), H-5->L+3(+12%), H-11->L+3(11%), 72 190.2 52.6 6.52 0.0000 S H-17->L+4(26%), H-16->L+3(26%), H-15->L+2(+18%), H-14->L+0(+18%), H-13->L+1(+18%), 73 183.0 54.6 6.77 0.0000 S H-11->L+3(+74%), H-11->L+4(25%), 74 183.0 54.6 6.77 0.0000 S H-10->L+3(+74%), H-10->L+4(+25%), 75 183.0 54.6 6.77 0.0000 S H-9->L+4(+98%), 76 157.5 63.5 7.87 0.0000 S H-14->L+3(+74%), H-14->L+4(+25%), 77 157.5 63.5 7.87 0.0000 S H-13->L+3(+74%), H-13->L+4(25%), 78 157.5 63.5 7.87 0.0000 S H-15->L+4(+100%), 79 149.2 67.0 8.31 0.0000 S H-14->L+4(+72%), H-14->L+3(24%), 80 149.2 67.0 8.31 0.0000 S H-13->L+4(+72%), H-13->L+3(+24%), 81 149.2 67.0 8.31 0.0000 S H-15->L+3(+96%), 82 148.3 67.4 8.36 0.0000 S H-12->L+3(+74%), H-16->L+3(+10%), H-17->L+4(10%), 83 148.3 67.4 8.36 0.0000 S H-12->L+4(+74%), H-16->L+4(10%), H-17->L+3(10%), 84 141.5 70.7 8.77 0.0000 S H-17->L+3(+47%), H-16->L+4(47%), 85 135.9 73.6 9.13 0.8618 S H-9->L+3(+40%), H-3->L+3(+15%), 86 135.9 73.6 9.13 0.8618 S H-11->L+4(+19%), H-10->L+4(+11%), H-5->L+4(+7%), H-11->L+3(+6%), 87 135.9 73.6 9.13 0.8618 S H-10->L+4(+19%), H-11->L+4(11%), H-4->L+4(+7%), H-10->L+3(6%), 88 124.7 80.2 9.94 0.0000 S H-17->L+4(+35%), H-16->L+3(35%), H-12->L+3(+11%), 89 124.7 80.2 9.94 0.0000 S H-16->L+4(+35%), H-17->L+3(+35%), H-12->L+4(+11%), 90 100.1 99.9 12.38 0.0000 S H-1->L+8(+87%),