6 620 afn00000 (Mo3S4(H2O)9)4+ C3v34 3.50000 -1.00000 1 SCFSQGRN 10 30040000 199999 0 0 4 0 0.1000000000D-05 34 9 33 34 9 0 1 42.0 1 42.0 1 42.0 2 16.0 2 16.0 2 16.0 3 16.0 4 8.0 4 8.0 4 8.0 5 8.0 5 8.0 5 8.0 5 8.0 5 8.0 5 8.0 6 1.0 6 1.0 6 1.0 7 1.0 7 1.0 7 1.0 8 1.0 8 1.0 8 1.0 8 1.0 8 1.0 8 1.0 9 1.0 9 1.0 9 1.0 9 1.0 9 1.0 9 1.0 276.00000 0 0 0.00000 0 0 0.00000 0 0 0.00000 0 Mo afn00000-01 1s-5p Mo*3(on X-Y plane) 1 300 11 42.00000 0.70000 30.00000 32.00000 0.00000 0.00000 1.0 0.0 -682.00000 2.00000 2.0 0.0 -95.00000 2.00000 2.0 1.0 -88.00000 6.00000 3.0 0.0 -16.00000 2.00002 3.0 1.0 -13.00000 6.00001 3.0 2.0 -8.50000 10.00001 4.0 0.0 -2.30000 1.99602 4.0 1.0 -1.50000 5.98263 4.0 2.0 -1.50000 4.39557 5.0 0.0 -0.20000 0.51041 5.0 1.0 -0.10000 1.09462 00000000000 S1 afn00000-02 1s-3d (mu2-S)*3 2 300 6 16.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -79.00000 2.00000 2.0 0.0 -8.20000 2.00015 2.0 1.0 -6.30000 6.00012 3.0 0.0 -0.90000 1.82275 3.0 1.0 -0.30000 3.78074 3.0 2.0 -0.10000 0.24811 000000 S2 afn00000-03 1s-3d (mu3-S)*1(onZaxis) 3 300 6 16.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -79.00000 2.00000 2.0 0.0 -8.20000 1.99989 2.0 1.0 -6.30000 5.99988 3.0 0.0 -0.90000 1.77927 3.0 1.0 -0.30000 3.80165 3.0 2.0 -0.10000 0.32326 000000 O1 afn00000-04 1s-2p mu3S-(trans-O)*3 4 300 3 8.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -19.72000 2.00013 2.0 0.0 -1.07000 1.58539 2.0 1.0 -0.52000 4.42441 000 O2 afn00000-05 1s-2p mu3S-(cis-O)*6 5 300 3 8.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -19.72000 2.00001 2.0 0.0 -1.07000 1.59132 2.0 1.0 -0.52000 4.40342 000 H1 afn00000-06 1s (H(trans-O))*3 6 300 1 1.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -0.30000 0.79045 0 H2 afn00000-07 1s (H(trans-O))*3 7 300 1 1.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -0.30000 0.80533 0 H3 afn00000-08 1s (H(cis-O))*6 8 300 1 1.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -0.30000 0.80833 0 H4 afn00000-09 1s (H(cis-O))*6 9 300 1 1.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -0.30000 0.82783 0 4 1 1 1 1 1 1 2 0 0.2983977000D+01 0.0000000000D+00 0.0000000000D+00 1 -0.1491988500D+01 0.2584199886D+01 0.0000000000D+00 1 -0.1491988500D+01 -0.2584199886D+01 0.0000000000D+00 1 -0.3686604000D+01 0.0000000000D+00 0.2666404000D+01 2 0.1843302000D+01 -0.3192692718D+01 0.2666404000D+01 2 0.1843302000D+01 0.3192692718D+01 0.2666404000D+01 2 0.0000000000D+00 0.0000000000D+00 -0.3255997000D+01 3 0.6646636000D+01 0.0000000000D+00 0.1922622000D+01 4 -0.3323318000D+01 0.5756155626D+01 0.1922622000D+01 4 -0.3323318000D+01 -0.5756155626D+01 0.1922622000D+01 4 0.5159435000D+01 0.2599486000D+01 -0.2334534000D+01 5 -0.4830938413D+01 0.3168458779D+01 -0.2334534000D+01 5 -0.3284965872D+00 -0.5767944779D+01 -0.2334534000D+01 5 0.5159435000D+01 -0.2599486000D+01 -0.2334534000D+01 5 -0.3284965872D+00 0.5767944779D+01 -0.2334534000D+01 5 -0.4830938413D+01 -0.3168458779D+01 -0.2334534000D+01 5 0.6962358000D+01 0.0000000000D+00 0.3704276000D+01 6 -0.3481179000D+01 0.6029578898D+01 0.3704276000D+01 6 -0.3481179000D+01 -0.6029578898D+01 0.3704276000D+01 6 0.8292358000D+01 0.0000000000D+00 0.1170579000D+01 7 -0.4146179000D+01 0.7181392685D+01 0.1170579000D+01 7 -0.4146179000D+01 -0.7181392685D+01 0.1170579000D+01 7 0.6881159000D+01 0.3110383000D+01 -0.2114017000D+01 8 -0.6134250193D+01 0.4404067001D+01 -0.2114017000D+01 8 -0.7469088065D+00 -0.7514450001D+01 -0.2114017000D+01 8 0.6881159000D+01 -0.3110383000D+01 -0.2114017000D+01 8 -0.7469088065D+00 0.7514450001D+01 -0.2114017000D+01 8 -0.6134250193D+01 -0.4404067001D+01 -0.2114017000D+01 8 0.4608608000D+01 0.3487710000D+01 -0.3811565000D+01 9 -0.5324749461D+01 0.2247316604D+01 -0.3811565000D+01 9 0.7161414610D+00 -0.5735026604D+01 -0.3811565000D+01 9 0.4608608000D+01 -0.3487710000D+01 -0.3811565000D+01 9 0.7161414610D+00 0.5735026604D+01 -0.3811565000D+01 9 -0.5324749461D+01 -0.2247316604D+01 -0.3811565000D+01 9 0.7000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.5154012545D-01 0.3000000000D+00 0.2740000000D+01 0.1030802509D+00 0.3000000000D+00 0.2740000000D+01 0.1546203763D+00 0.3000000000D+00 0.2740000000D+01 0.1910647486D+00 0.3000000000D+00 0.1890000000D+01 0.2275091208D+00 0.3000000000D+00 0.1890000000D+01 0.2639534930D+00 0.3000000000D+00 0.1890000000D+01 0.3003978652D+00 0.3000000000D+00 0.1890000000D+01 0.3307214158D+00 0.3000000000D+00 0.1130000000D+01 0.3610449664D+00 0.3000000000D+00 0.1130000000D+01 0.3913685171D+00 0.3000000000D+00 0.1130000000D+01 0.4216920677D+00 0.3000000000D+00 0.1130000000D+01 0.4520156183D+00 0.3000000000D+00 0.1130000000D+01 0.4823391689D+00 0.3000000000D+00 0.1130000000D+01 0.5126627195D+00 0.3000000000D+00 0.1130000000D+01 0.5429862702D+00 0.3000000000D+00 0.1130000000D+01 0.5733098208D+00 0.3000000000D+00 0.1130000000D+01 0.5970148307D+00 0.3000000000D+00 0.4700000000D+00 0.6207198407D+00 0.3000000000D+00 0.4700000000D+00 0.6444248507D+00 0.3000000000D+00 0.4700000000D+00 0.6681298606D+00 0.3000000000D+00 0.4700000000D+00 0.6918348706D+00 0.3000000000D+00 0.4700000000D+00 0.7155398805D+00 0.3000000000D+00 0.4700000000D+00 0.7392448905D+00 0.3000000000D+00 0.4700000000D+00 0.7629499004D+00 0.3000000000D+00 0.4700000000D+00 0.7866549104D+00 0.3000000000D+00 0.4700000000D+00 0.8103599204D+00 0.3000000000D+00 0.4700000000D+00 0.8340649303D+00 0.3000000000D+00 0.4700000000D+00 0.8577699403D+00 0.3000000000D+00 0.4700000000D+00 0.8814749502D+00 0.3000000000D+00 0.4700000000D+00 0.9051799602D+00 0.3000000000D+00 0.4700000000D+00 0.9288849701D+00 0.3000000000D+00 0.4700000000D+00 0.9525899801D+00 0.3000000000D+00 0.4700000000D+00 0.9762949900D+00 0.3000000000D+00 0.4700000000D+00 0.1000000000D+01 0.3000000000D+00 0.4700000000D+00 1 1 1 1 1 1 1 1 1 11 100 0.00000 2.74000 -1.00000 0.00000 0.00000 1.0 0.0 -682.00000 2.00000 2.0 0.0 -95.00000 2.00000 2.0 1.0 -88.00000 6.00000 3.0 0.0 -16.00000 2.00002 3.0 1.0 -13.00000 6.00001 3.0 2.0 -8.50000 10.00001 4.0 0.0 -2.30000 1.99602 4.0 1.0 -1.50000 5.98263 4.0 2.0 -1.50000 4.39557 5.0 0.0 -0.20000 0.51041 5.0 1.0 -0.10000 1.09462 6 100 0.00000 1.89000 -1.00000 0.00000 0.00000 1.0 0.0 -79.00000 2.00000 2.0 0.0 -8.20000 2.00015 2.0 1.0 -6.30000 6.00012 3.0 0.0 -0.90000 1.82275 3.0 1.0 -0.30000 3.78074 3.0 2.0 -0.10000 0.24811 6 100 0.00000 1.89000 -1.00000 0.00000 0.00000 1.0 0.0 -79.00000 2.00000 2.0 0.0 -8.20000 1.99989 2.0 1.0 -6.30000 5.99988 3.0 0.0 -0.90000 1.77927 3.0 1.0 -0.30000 3.80165 3.0 2.0 -0.10000 0.32326 3 100 0.00000 1.13000 -1.00000 0.00000 0.00000 1.0 0.0 -19.72000 2.00013 2.0 0.0 -1.07000 1.58539 2.0 1.0 -0.52000 4.42441 3 100 0.00000 1.13000 -1.00000 0.00000 0.00000 1.0 0.0 -19.72000 2.00001 2.0 0.0 -1.07000 1.59132 2.0 1.0 -0.52000 4.40342 1 100 0.00000 0.47000 -1.00000 0.00000 0.00000 1.0 0.0 -0.30000 0.79045 1 100 0.00000 0.47000 -1.00000 0.00000 0.00000 1.0 0.0 -0.30000 0.80533 1 100 0.00000 0.47000 -1.00000 0.00000 0.00000 1.0 0.0 -0.30000 0.80833 1 100 0.00000 0.47000 -1.00000 0.00000 0.00000 1.0 0.0 -0.30000 0.82783 SCCS 99999 0.2749220 0.0000000 0.0000000 0.0000000 0 0 2 2 AAAASCCS 99999 0.2749220 0.0000000 0.0000000 0.0000000 0 0 0 0