Gaussian 09 GINC-KIMIK2121 CBGUSER 000154645 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 433.2643031999997 0 1 AuxInfo=1/0/N:32,30,33,22,23,24,25,20,17,29,18,21,13,28,16,27,26,31,19,14,12,15,1,10,8,7,11,9,5,6,3,4,2/E:(4,5)(6,7)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,29.1,30.1,31.1,32.1/rA:49FOO1O1O1O1NN2NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s2;s5s6;s7;s7;s8s12;s7s8;s13;s12;s14;s9s18;s17s19;s10s15;s16;s16;s22;s23;s1s24s25;;s2s27;s27;s27;s11s29;s30;s31s32;s13;s13;s17;s18;s20;s21;s22;s23;s24;s25;s28;s28;s29;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7246.inp" -scrdir="/scratch/" chk=000154645.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 4 5 6 7 7 7 8 8 9 10 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 27 27 27 28 28 29 29 30 30 31 32 32 33 26 10 28 9 9 11 11 12 13 15 14 15 19 21 31 14 17 16 34 35 18 21 22 23 20 36 19 37 20 38 39 24 40 25 41 26 42 26 43 28 29 30 44 45 31 46 32 47 33 33 48 49 1.3394 1.4018 1.4196 1.2542 1.2543 1.2549 1.2548 1.3713 1.4453 1.3671 1.376 1.3141 1.4211 1.3072 1.4198 1.3921 1.3952 1.5049 1.0968 1.0953 1.4051 1.4275 1.388 1.3882 1.3988 1.0831 1.4006 1.0855 1.3967 1.0882 1.1005 1.3948 1.0834 1.395 1.0849 1.3949 1.0861 1.3949 1.086 1.5005 1.3905 1.3904 1.0974 1.0975 1.395 1.0874 1.3947 1.0865 1.395 1.3948 1.0861 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 10 12 12 13 14 3 3 4 2 5 5 6 7 7 14 7 7 7 16 16 34 8 8 12 7 7 8 13 13 22 12 12 20 14 14 19 9 9 18 17 17 19 10 10 15 16 16 24 16 16 25 22 22 26 23 23 26 1 1 24 28 28 29 2 2 2 27 27 44 27 27 31 27 27 32 11 11 29 30 30 33 31 31 32 2 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 28 13 15 15 15 4 19 19 21 6 31 31 14 17 17 16 34 35 34 35 35 12 18 18 8 21 21 22 23 23 20 36 36 19 37 37 18 20 20 19 38 38 15 39 39 24 40 40 25 41 41 26 42 42 26 43 43 24 25 25 29 30 30 27 44 45 44 45 45 31 46 46 32 47 47 29 33 33 33 48 48 32 49 49 108.0997 126.0803 107.7799 126.1398 105.0433 122.1172 118.9411 118.9417 109.583 122.0243 118.9841 118.9917 104.3893 132.2861 123.3247 111.4085 108.3922 109.3562 110.7458 111.5456 105.1612 110.8281 130.0026 119.1692 111.9594 126.0461 121.9944 119.5204 119.5005 120.9791 116.7422 122.5518 120.6989 118.4996 118.9261 122.5743 119.44 119.5554 121.0045 121.2598 117.1518 121.588 123.0911 118.0963 118.7827 119.5045 121.9569 118.5245 119.5169 121.5391 118.9383 120.0119 120.0231 119.9644 119.9865 120.026 119.9872 119.9937 120.0051 120.0012 119.6965 119.6641 120.6394 109.0508 109.8923 109.8556 110.3245 110.2542 107.4501 119.6752 118.9212 121.4035 119.6905 120.9246 119.3847 120.0231 119.9839 119.9929 119.9941 119.9833 120.0226 120.0079 122.0381 117.954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 28 10 10 10 13 13 15 15 12 12 12 15 15 15 12 12 13 13 15 15 14 14 3 3 4 4 2 2 5 5 6 6 7 7 17 17 7 7 14 14 7 7 34 34 35 35 8 8 12 12 7 7 8 8 13 13 23 23 13 13 22 22 12 12 36 36 14 14 37 37 9 9 18 18 16 16 40 40 16 16 41 41 22 22 42 42 23 23 43 43 29 29 29 30 30 30 28 28 30 30 28 28 29 29 27 27 46 46 27 27 47 47 11 11 29 29 30 30 48 48 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 10 28 28 28 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 15 15 19 19 19 19 21 21 31 31 31 31 14 14 14 14 17 17 17 17 16 16 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 21 27 44 45 14 17 14 17 16 34 35 16 34 35 8 21 8 21 12 18 7 21 18 20 18 20 15 39 29 33 29 33 8 18 8 18 20 36 20 36 22 23 22 23 22 23 19 37 19 37 10 39 10 39 24 40 24 40 25 41 25 41 19 38 19 38 9 20 9 20 17 38 17 38 26 42 26 42 26 43 26 43 1 25 1 25 1 24 1 24 2 44 45 2 44 45 31 46 31 46 32 47 32 47 11 33 11 33 33 48 33 48 32 49 32 49 31 49 31 49 -179.9999 179.9961 -58.9576 59.0591 179.9843 -0.002 -0.0221 179.9916 89.9998 -32.0949 -146.2328 -89.9927 147.9127 33.7748 0.0212 179.8944 -179.9852 -0.1121 -0.0045 -179.9857 -0.0102 -179.8893 -179.91 -0.0087 0.0777 179.979 -179.9667 2.048 179.9432 0.001 -0.075 179.9828 0.0168 -179.9997 -179.9954 -0.0118 179.989 0.9542 0.0049 -179.0299 89.9916 -90.0082 -149.2841 30.7162 -32.5253 147.4749 179.9889 -0.0326 0.009 179.9875 -179.9093 -1.9371 -0.048 177.9242 179.9987 1.3841 -0.0015 -178.6161 179.9999 -0.8806 0.0001 179.1196 0.0047 -179.7819 179.0585 -0.7281 179.9001 0.0002 -0.0777 -179.9775 -179.907 -0.1299 -0.0072 179.7699 -0.0053 -179.7221 178.6569 -1.0599 0.0081 179.8236 -179.1344 0.6811 179.962 0.0134 -0.321 179.7304 -179.9634 -0.0148 0.221 -179.8304 90.0667 -30.7154 -149.2403 -89.9962 149.2217 30.6969 179.9368 -0.1925 0.0003 179.871 -179.9326 0.1791 0.0039 -179.8844 -179.9511 -0.0089 0.1815 -179.8763 0.0004 -179.9787 179.8905 -0.0887 179.9554 -0.0497 0.0132 -179.9919 -0.009 179.996 179.9701 -0.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 266 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 139342 LenC2= 18687 LenP2D= 56268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 3.38D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00143 0.00312 0.00479 0.00552 0.00982 0.01240 0.01403 0.01619 0.01724 0.01903 0.01959 0.01970 0.02028 0.02061 0.02093 0.02098 0.02115 0.02117 0.02122 0.02138 0.02146 0.02156 0.02158 0.02161 0.02165 0.02169 0.02179 0.02183 0.02189 0.02214 0.02244 0.02248 0.02286 0.02372 0.02418 0.02791 0.02912 0.03984 0.05700 0.05846 0.06577 0.06654 0.06970 0.09674 0.09919 0.10499 0.10905 0.13523 0.13836 0.14544 0.14954 0.15544 0.15823 0.15891 0.15962 0.15987 0.16000 0.16008 0.16013 0.16024 0.16114 0.17686 0.19348 0.20647 0.21766 0.21916 0.22052 0.22526 0.22651 0.23062 0.23142 0.23318 0.23550 0.23723 0.24688 0.24907 0.24963 0.25000 0.25013 0.25022 0.25069 0.25134 0.25325 0.25562 0.26483 0.27162 0.27739 0.29786 0.32478 0.33105 0.33888 0.34078 0.34219 0.34417 0.34462 0.35031 0.35086 0.35162 0.35262 0.35273 0.35277 0.35329 0.35348 0.35488 0.35600 0.35741 0.39046 0.39707 0.39857 0.40641 0.40979 0.41730 0.42262 0.42363 0.42711 0.42785 0.43458 0.43891 0.44915 0.45340 0.45668 0.45864 0.45994 0.46406 0.46597 0.46836 0.47074 0.47200 0.47262 0.47986 0.49013 0.50435 0.50580 0.55019 0.61457 0.68593 0.74508 0.81314 0.81500 0.81675 RFO step: Lambda=-9.91303761D-09. 1 2 3 0.00317525 0.00000471 0.00000000 0.00000207 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.65787 2.74492 2.79007 2.44407 2.44048 2.43943 2.44042 2.63766 2.78891 2.69285 2.65116 2.55243 2.80031 2.49236 2.80982 2.72666 2.67120 2.88864 2.08896 2.08931 2.66400 2.74798 2.67679 2.67913 2.65248 2.06814 2.66054 2.06350 2.69604 2.06475 2.07756 2.66920 2.07231 2.66612 2.07021 2.65461 2.06636 2.65741 2.06677 2.86545 2.66696 2.68190 2.09104 2.09197 2.66576 2.06212 2.66928 2.07268 2.66494 2.66522 2.06826 2.06507 1.88555 2.19974 1.86096 2.22239 1.83373 2.16167 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0.00012 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 0.00013 0.00014 0.00013 0.00005 -0.00001 -0.00009 -0.00015 0.00001 0.00001 -0.00004 0.00003 0.00009 0.00008 0.00007 0.00006 -0.00002 0.00006 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00004 -0.00003 -0.00005 -0.00004 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00045 -0.00044 -0.00052 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00049 0.00051 0.00049 0.00040 0.00043 0.00040 -0.00008 -0.00008 0.00001 0.00000 0.00005 0.00006 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00006 0.00003 0.00006 0.00000 -0.00004 0.00000 -0.00003 -0.00002 0.00001 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 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0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00022 -0.00148 -0.00147 -0.00145 0.00008 0.00011 0.00000 0.00003 0.00025 0.00028 0.00027 0.00035 0.00037 0.00037 0.00000 -0.00006 -0.00008 -0.00014 0.00000 -0.00003 0.00000 0.00006 0.00012 0.00011 0.00011 0.00009 -0.00015 -0.00010 0.00007 0.00011 0.00009 0.00013 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00045 0.00044 0.00043 0.00043 0.00042 0.00042 0.00004 0.00002 0.00000 -0.00001 -0.00034 -0.00040 -0.00041 -0.00046 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00215 -0.00219 -0.00220 -0.00197 -0.00201 -0.00203 0.00023 0.00025 0.00005 0.00007 -0.00031 -0.00030 -0.00013 -0.00013 0.00009 0.00005 0.00008 0.00003 0.00011 0.00004 0.00011 0.00004 -0.00011 -0.00006 -0.00007 -0.00001 -0.00001 -0.00007 0.00006 0.00000 2.65787 2.74493 2.79005 2.44407 2.44049 2.43943 2.44043 2.63766 2.78890 2.69288 2.65116 2.55243 2.80031 2.49237 2.80982 2.72666 2.67120 2.88865 2.08895 2.08932 2.66400 2.74797 2.67679 2.67912 2.65248 2.06814 2.66054 2.06349 2.69604 2.06475 2.07756 2.66919 2.07231 2.66613 2.07021 2.65462 2.06636 2.65740 2.06677 2.86547 2.66695 2.68190 2.09104 2.09197 2.66576 2.06212 2.66929 2.07267 2.66494 2.66522 2.06826 2.06507 1.88564 2.19974 1.86096 2.22240 1.83374 2.16167 2.05901 2.06250 1.89793 2.16317 2.05893 2.06108 1.83883 2.31089 2.13346 1.99256 1.86253 1.90445 1.92196 1.92242 1.85403 1.93028 2.25292 2.09999 1.96095 2.10498 2.21725 2.08967 2.11090 2.08221 2.04613 2.13785 2.09920 2.03458 2.13310 2.11550 2.06833 2.06031 2.15454 2.09766 2.11875 2.06678 2.10368 2.10842 2.07095 2.11017 2.09554 2.07747 2.10645 2.09575 2.08095 2.06020 2.12536 2.09758 2.06413 2.12466 2.09439 2.07093 2.06906 2.14318 2.12128 2.08042 2.08140 1.88682 1.90339 1.89623 1.94393 1.94440 1.88825 2.07454 2.11444 2.09420 2.10905 2.08923 2.08490 2.06822 2.07323 2.14173 2.10192 2.09111 2.09015 2.05771 2.09135 2.13412 3.12316 3.05497 -1.11207 0.94248 3.12276 -0.01697 -0.00534 3.13812 1.89968 -0.22784 -2.22428 -1.25817 2.89749 0.90105 0.00506 -3.13664 -3.12280 0.01868 -0.00116 -3.14144 -0.00237 3.13934 3.14031 -0.00086 -0.00126 3.14075 -3.13557 -0.01146 -3.13820 0.00467 0.00280 -3.13752 0.00419 -3.13858 -3.13903 0.00138 3.13717 -0.00712 -0.00229 3.13661 2.46793 -0.70440 -1.72074 1.39012 0.31841 -2.85391 3.14078 -0.00230 0.00062 3.14072 -3.03719 0.12151 0.10427 -3.02021 3.10373 -0.03908 -0.00763 3.13274 -3.10634 0.04410 0.00465 -3.12810 0.00124 -3.14158 -3.13772 0.00264 3.14036 -0.00168 0.00024 3.14139 -3.14128 0.00150 0.00075 -3.13964 0.00465 3.13541 -3.13572 -0.00496 0.00114 -3.13823 3.13396 -0.00541 3.13864 0.00138 0.00770 -3.12956 -3.14151 -0.00425 -0.00210 3.13516 -0.17788 -2.26870 1.90441 2.97752 0.88670 -1.22338 -3.12323 0.02231 0.00455 -3.13310 3.12029 -0.02130 -0.00782 3.13378 -3.13980 0.00047 -0.00210 3.13816 0.00604 -3.14029 -3.13556 0.00129 3.13798 -0.00092 -0.00228 -3.14118 -0.00097 3.13786 -3.13783 0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.018508 0.003176 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.498083e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 4 5 6 7 7 7 8 8 9 10 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 27 27 27 28 28 29 29 30 30 31 32 32 33 26 10 28 9 9 11 11 12 13 15 14 15 19 21 31 14 17 16 34 35 18 21 22 23 20 36 19 37 20 38 39 24 40 25 41 26 42 26 43 28 29 30 44 45 31 46 32 47 33 33 48 49 1.4065 1.4525 1.4764 1.2933 1.2914 1.2909 1.2914 1.3958 1.4758 1.425 1.4029 1.3507 1.4819 1.3189 1.4869 1.4429 1.4135 1.5286 1.1054 1.1056 1.4097 1.4542 1.4165 1.4177 1.4036 1.0944 1.4079 1.092 1.4267 1.0926 1.0994 1.4125 1.0966 1.4108 1.0955 1.4048 1.0935 1.4062 1.0937 1.5163 1.4113 1.4192 1.1065 1.107 1.4107 1.0912 1.4125 1.0968 1.4102 1.4104 1.0945 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 10 12 12 13 14 3 3 4 2 5 5 6 7 7 14 7 7 7 16 16 34 8 8 12 7 7 8 13 13 22 12 12 20 14 14 19 9 9 18 17 17 19 10 10 15 16 16 24 16 16 25 22 22 26 23 23 26 1 1 24 28 28 29 2 2 2 27 27 44 27 27 31 27 27 32 11 11 29 30 30 33 31 31 32 2 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 28 13 15 15 15 4 19 19 21 6 31 31 14 17 17 16 34 35 34 35 35 12 18 18 8 21 21 22 23 23 20 36 36 19 37 37 18 20 20 19 38 38 15 39 39 24 40 40 25 41 41 26 42 42 26 43 43 24 25 25 29 30 30 27 44 45 44 45 45 31 46 46 32 47 47 29 33 33 33 48 48 32 49 49 108.0339 126.036 106.6254 127.3335 105.0653 123.8547 117.9726 118.1727 108.7461 123.9405 117.9682 118.0913 105.3568 132.4045 122.2386 114.165 106.7153 109.1158 110.1211 110.1464 106.2283 110.5969 129.0828 120.3203 112.3547 120.6078 127.0375 119.731 120.9441 119.3018 117.2344 122.4896 120.2758 116.5731 122.2179 121.209 118.5066 118.047 123.4464 120.1871 121.3953 118.4176 120.5302 120.805 118.6574 120.9042 120.0657 119.03 120.6907 120.0782 119.2292 118.0404 121.774 120.1827 118.2659 121.7345 119.9994 118.656 118.548 122.7955 121.5437 119.1954 119.2563 108.1084 109.0533 108.6483 111.3795 111.4048 108.1886 118.8613 121.1495 119.9888 120.84 119.7034 119.4565 118.5002 118.7877 122.7121 120.4305 119.8117 119.7573 117.8984 119.8248 122.2766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 28 10 10 10 13 13 15 15 12 12 12 15 15 15 12 12 13 13 15 15 14 14 3 3 4 4 2 2 5 5 6 6 7 7 17 17 7 7 14 14 7 7 34 34 35 35 8 8 12 12 7 7 8 8 13 13 23 23 13 13 22 22 12 12 36 36 14 14 37 37 9 9 18 18 16 16 40 40 16 16 41 41 22 22 42 42 23 23 43 43 29 29 29 30 30 30 28 28 30 30 28 28 29 29 27 27 46 46 27 27 47 47 11 11 29 29 30 30 48 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 10 28 28 28 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 15 15 19 19 19 19 21 21 31 31 31 31 14 14 14 14 17 17 17 17 16 16 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 21 27 44 45 14 17 14 17 16 34 35 16 34 35 8 21 8 21 12 18 7 21 18 20 18 20 15 39 29 33 29 33 8 18 8 18 20 36 20 36 22 23 22 23 22 23 19 37 19 37 10 39 10 39 24 40 24 40 25 41 25 41 19 38 19 38 9 20 9 20 17 38 17 38 26 42 26 42 26 43 26 43 1 25 1 25 1 24 1 24 2 44 45 2 44 45 31 46 31 46 32 47 32 47 11 33 11 33 33 48 33 48 32 49 32 49 31 49 31 178.9569 175.1213 -63.6328 54.0832 178.9161 -0.9787 -0.3061 179.7991 108.8291 -13.0699 -127.4574 -72.1082 165.9928 51.6053 0.2901 -179.7128 -178.9188 1.0782 -0.0667 -179.9895 -0.1357 179.8675 179.9198 -0.0551 -0.0783 179.9467 -179.6464 -0.6511 -179.8095 0.2611 0.1555 -179.7739 0.2404 -179.829 -179.8515 0.0791 179.7486 -0.4064 -0.1313 179.7137 141.3764 -40.3843 -98.616 79.6232 18.2197 -163.541 179.9515 -0.133 0.0352 179.9507 -173.9988 6.9847 5.9978 -173.0188 177.8302 -2.2389 -0.4382 179.4928 -177.9793 2.5278 0.2674 -179.2255 0.0714 -180.0002 -179.7772 0.1512 179.9307 -0.0958 0.0143 179.9878 -179.9836 0.0859 0.0428 -179.8877 0.2667 179.6448 -179.665 -0.2868 0.0655 -179.8073 179.5626 -0.3102 179.8315 0.08 0.443 -179.3085 -179.9962 -0.2444 -0.1211 179.6307 -10.0688 -129.8613 109.241 170.7121 50.9195 -69.9782 -178.961 1.2642 0.2577 -179.5171 178.7968 -1.2031 -0.4405 179.5597 -179.9025 0.0239 -0.125 179.8014 0.3393 -179.9281 -179.6609 0.0718 179.7993 -0.0495 -0.1269 -179.9757 -0.0548 179.7901 -179.7875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.2643031999997 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10.780060 3.670786 2.499828 4.838586 4.336192 1.388197 3.664785 5.811012 5.802422 4.864613 4.946638 2.416018 0.000000 2.368010 5.791733 9.611177 9.735834 9.482936 8.039528 4.491076 5.888736 9.045290 5.646908 8.538754 5.401212 3.781557 6.159727 4.879677 2.403968 5.953561 7.327534 7.744666 7.140805 4.740563 1.394845 2.789578 0.000000 2.368204 7.492446 8.258636 8.873198 11.870064 10.377126 4.491333 6.201584 7.974586 6.978127 10.892510 4.880645 3.781773 5.922547 5.398949 2.404418 4.846541 6.822163 6.795401 5.902498 5.863196 2.790011 1.394983 2.416028 0.000000 1.339389 7.060122 9.326388 9.704143 10.785950 9.281312 4.993279 6.510794 8.917322 6.757629 9.848533 5.627626 4.280961 6.507083 5.626050 2.776095 5.873396 7.517004 7.702908 6.964488 5.777350 2.416094 2.415962 1.394853 1.394919 0.000000 9.703837 2.378506 12.454855 11.329540 4.713888 4.117673 7.075930 6.431417 11.338558 3.614524 3.707567 8.158010 7.347008 7.781888 5.946425 7.651382 9.523222 8.904696 10.169071 10.438392 4.592161 6.822655 8.978001 7.532408 9.528656 8.880249 0.000000 9.187688 1.419589 11.018088 9.840607 6.051813 5.065183 5.918445 5.019049 9.882121 2.283988 4.938053 6.886045 6.413320 6.386846 4.685551 6.820971 8.273139 7.455042 8.747708 9.099492 3.444380 6.167228 8.113902 6.999389 8.763242 8.268633 1.500501 0.000000 9.433600 3.209384 13.176009 12.075428 3.570132 2.728182 7.743080 7.194409 12.072397 4.431563 2.437966 8.849949 7.928615 8.521163 6.669940 7.978996 10.192905 9.651940 10.896740 11.133753 5.319499 6.965487 9.244291 7.430914 9.599963 8.777087 1.390486 2.500441 0.000000 10.688313 3.208314 13.173118 12.073280 4.940859 4.941479 7.741384 7.193471 12.070032 4.430524 4.209559 8.848095 7.926645 8.519648 6.668932 8.390545 10.190690 9.650383 10.894804 11.131510 5.318228 7.638147 9.760005 8.444821 10.403557 9.811181 1.390446 2.499997 2.416078 0.000000 10.200100 4.432755 14.523398 13.456712 2.305945 2.305953 8.939175 8.529897 13.432873 5.735691 1.419790 10.103542 8.987832 9.846451 7.932095 8.989651 11.425862 11.007869 12.235327 12.419794 6.545148 7.899965 10.255088 8.270325 10.543129 9.631710 2.408316 3.782200 1.394967 2.789770 0.000000 11.370565 4.431885 14.520593 13.454588 4.121409 4.721695 8.937586 8.528946 13.430563 5.734756 3.714068 10.101777 8.986007 9.844979 7.931114 9.356798 11.423748 11.006327 12.233430 12.417628 6.543999 8.498961 10.722241 9.192112 11.279700 10.582621 2.408263 3.781793 2.789955 1.394729 2.416201 0.000000 11.144160 4.931471 15.150817 14.095589 2.727304 3.569837 9.480023 9.124120 14.062668 6.286618 2.437540 10.674399 9.472260 10.445476 8.492616 9.631037 11.993867 11.625880 12.851478 13.014167 7.078258 8.617846 10.950899 9.112499 11.344373 10.499928 2.780737 4.281237 2.416122 2.415773 1.395030 1.394848 0.000000 6.095722 6.022440 6.949428 7.417103 11.811863 10.681588 2.071728 4.250121 6.513467 5.311927 10.814301 2.666724 1.096761 3.941954 3.316088 2.153319 2.866174 5.048408 5.149790 4.245141 4.019995 3.359024 2.649856 4.518494 4.019651 4.780642 8.308876 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6.440065 5.094637 0.000000 9.512760 9.286118 2.388114 3.950372 14.832717 12.694364 4.718328 5.303759 2.666079 8.012466 13.560702 3.414191 5.370508 3.916787 5.644382 6.234837 2.182169 3.460339 2.170923 1.092620 7.055397 7.560322 6.013620 8.526336 7.176182 8.325273 11.682277 10.375128 11.842418 12.903457 13.184539 14.142201 14.288568 4.767274 6.158903 2.524616 4.350362 0.000000 5.846443 2.388024 8.968910 8.527346 7.459815 5.436467 2.722806 3.459760 8.080513 2.105544 6.179293 4.063454 2.707895 4.367258 2.203786 2.811151 5.288013 5.764324 6.639498 6.465280 1.099399 3.082717 3.634554 4.053335 4.486711 4.632109 4.694052 3.847102 4.518299 6.076293 5.802149 7.082103 6.982111 3.800818 2.438185 5.522405 6.314019 7.438126 0.000000 4.581733 5.110252 10.053867 10.279250 7.817496 5.568288 4.036336 5.930883 9.498433 5.207233 6.723167 5.281078 2.750467 6.278021 4.596283 2.182996 5.902467 7.627196 8.027024 7.299945 4.127710 1.096618 3.442411 2.168173 3.927769 3.408859 6.915374 6.553748 6.159446 8.305250 7.029122 8.959931 8.404821 3.289082 2.397775 5.529398 8.461576 7.985442 3.111909 0.000000 4.581760 6.026291 6.864626 7.085479 10.946852 8.893210 2.728656 4.081459 6.325302 5.234109 9.734825 3.027614 2.777067 3.844751 3.462243 2.183330 3.432607 4.804542 5.018245 4.452243 4.127764 3.441241 1.095509 3.931397 2.167967 3.411348 8.306593 7.294456 8.251055 9.562837 9.464776 10.625194 10.596305 3.085544 3.814904 3.456644 5.640788 5.140417 4.031590 4.352218 0.000000 2.644842 6.233894 11.602570 11.843999 7.831478 5.872771 5.867563 7.558189 11.078174 6.594211 6.930741 7.026741 4.741096 7.953534 6.298294 3.460695 7.585337 9.256360 9.649077 8.924097 5.703003 2.194846 3.929144 1.093470 3.450081 2.171077 7.631945 7.525499 6.787559 8.872299 7.392840 9.334324 8.671296 5.243512 4.752475 7.174435 10.048228 9.552468 4.695668 2.520594 5.024545 0.000000 2.641014 7.003213 8.990977 9.220494 10.948379 9.078216 5.060220 6.219433 8.525540 6.616572 9.871444 5.541547 4.755034 6.222058 5.528523 3.458651 5.877499 7.121376 7.347448 6.802513 5.703632 3.924589 2.193140 3.448766 1.093689 2.170630 8.909518 8.178179 8.725224 10.057284 9.732022 10.939438 10.803740 5.116721 5.598836 5.734828 7.831639 7.349505 5.347719 5.021115 2.521191 4.336624 0.000000 8.419676 2.114460 11.210623 9.933025 6.870374 5.960931 6.244219 5.184088 10.033636 2.636363 5.785635 7.154440 6.837721 6.575106 4.936435 6.804345 8.560359 7.578962 8.887074 9.334291 3.835319 6.983563 7.078682 7.427633 7.513336 7.663980 2.178759 1.106531 3.340969 2.794556 4.520165 4.155499 4.879428 7.913670 6.629826 9.154474 7.502217 10.418873 4.273706 7.073934 7.235798 7.835761 7.983621 0.000000 9.344279 2.109654 11.110296 9.849181 6.749419 5.770709 6.153196 5.113809 9.939931 2.550895 5.644852 7.058569 6.739843 6.489593 4.861912 7.052358 8.456840 7.494196 8.791814 9.230638 3.784639 7.228237 7.611177 7.936155 8.285164 8.415193 2.179452 1.107025 3.224040 2.923795 4.430495 4.235926 4.869209 7.751346 6.309554 9.048317 7.428325 10.311265 4.271464 7.082030 7.759241 8.324957 8.907922 1.792944 0.000000 7.464605 2.360823 12.455195 11.731444 3.971827 2.427470 6.340140 6.529221 11.470238 3.742693 2.689992 7.650231 6.146735 7.720669 5.569750 5.989647 8.904154 9.039778 10.088394 10.050693 4.128061 5.472613 6.818925 5.887377 7.162734 6.718599 2.185352 2.792223 1.091226 3.441392 2.172458 3.924065 3.454381 7.164946 5.504885 9.109293 9.353912 11.043092 3.657223 5.091260 7.437692 5.870763 7.986053 3.643177 3.457630 0.000000 10.424975 4.141431 13.693285 12.290553 6.085161 6.082674 8.726461 7.690466 12.486858 5.042838 5.369465 9.685258 9.191344 9.093345 7.441579 9.161257 11.095698 10.049847 11.388982 11.875382 6.247993 9.094006 9.563865 9.440735 9.893850 9.821864 2.181687 2.727787 3.435827 1.096814 3.882589 2.173012 3.438390 10.266051 8.794099 11.664729 9.880182 12.963862 6.522402 9.001511 9.825654 9.617853 10.392777 2.669954 2.914605 4.351843 0.000000 11.373721 5.861562 15.982846 14.688496 4.847097 5.774515 10.605366 9.897142 14.810045 7.060598 4.662368 11.707521 10.810221 11.287435 9.446652 10.638417 13.093814 12.343827 13.640230 13.999080 8.110173 10.268500 11.148956 10.437625 11.308531 10.954793 3.450481 4.706644 3.927545 2.174919 3.413884 1.094477 2.172397 11.881929 10.286245 13.539585 12.258287 15.072990 8.116788 10.046074 11.592509 10.358201 11.861134 4.882680 5.008582 5.018530 2.496023 0.000000 10.635452 6.106205 16.543014 15.552788 2.430681 3.975591 10.621026 10.458133 15.469504 7.518482 2.693272 11.885624 10.476659 11.769064 9.704656 10.187665 13.187417 12.991411 14.164111 14.273382 8.263465 9.506465 10.875783 9.566214 10.936154 10.297772 3.946777 5.462751 3.454731 3.453728 2.171598 2.197588 1.092788 11.493385 9.826291 13.437090 13.112936 15.296859 7.939882 9.122794 11.524309 9.246645 11.616678 5.955213 5.941870 4.338842 4.358183 2.537282 0.000000 0.1725380 0.0499418 0.0412111 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 331 331 331 331 331 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 139342 LenC2= 18789 LenP2D= 56316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 3.95D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 331 331 331 332 332 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1594.78916621873 -1594.88330426754 -0.094138048811 -1582.74487121896 12.138433048580 -1594.88180918836 -12.136937969406 -1592.77555926426 2.106249924107 -1595.37600651313 -2.600447248869 -1595.36646902500 0.009537488131 -1595.33166005544 0.034808969551 -1595.44114213992 -0.109482084477 -1595.44379814909 -0.002656009172 -1595.44405683835 -0.000258689259 -1595.44419491802 -0.000138079668 -1595.44423485994 -0.000039941916 -1595.44418869141 0.000046168527 -1595.44418493995 0.000003751465 -1595.44418953469 -0.000004594748 -1595.44418929783 0.000000236862 -1595.44418966772 -0.000000369884 -1595.44418971266 -0.000000044945 -1595.44418971397 -0.000000001310 -1595.44418971453 -0.000000000558 -1595.44418971464 -0.000000000114 -1595.44418971466 -0.000000000021 -1595.44418971 23 1.590863443370e+03 -9.686985546374e+03 3.521046641915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2182807696. IVT= 416848 IEndB= 416848 NGot= 2818572288 MDV= 659680485 LenX= 659680485 LenY= 659549000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 65703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.83073548e-01 -7.63435526e-01 3.16927764e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 9 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005132004 -0.039376566 -0.025990007 0.003002877 -0.027201456 0.020362242 -0.046702405 -0.022516538 0.013416699 0.014899471 0.041114535 -0.027961662 0.047015340 -0.007964579 0.017984034 -0.028859200 -0.014806790 -0.039941636 -0.001123382 -0.020329090 0.024399739 -0.004427615 0.037731933 -0.027020917 0.001437587 0.001274154 -0.001034232 -0.022823992 0.012094658 -0.012106906 0.003098237 -0.003022319 -0.002744081 -0.007095489 -0.022285119 0.013669211 -0.001922778 -0.007953507 0.011281261 -0.019833276 0.027333522 -0.020761172 0.026565400 0.010883725 -0.007202280 -0.001145559 0.017339168 0.018253139 -0.006517868 0.002009490 -0.000480048 0.009129869 0.009252205 -0.005971530 0.030261700 -0.003907045 0.004036877 -0.008448637 -0.024774659 0.017717337 0.013043539 -0.019319361 0.018481014 0.008987623 -0.008521870 -0.005345521 -0.006933110 -0.009586404 -0.004008355 0.015309090 -0.005191383 -0.006483042 -0.013496483 -0.010095206 -0.004362425 -0.004767735 0.035498890 0.022486119 -0.017048653 0.002642088 -0.003924820 0.021476089 0.023607540 -0.016404822 -0.006161217 -0.005190298 -0.011147489 0.002362520 0.006928100 0.012193546 -0.014125303 0.016705899 0.016230772 0.003242819 0.002429539 0.006180943 0.016587789 0.000924385 0.012024829 -0.004850867 -0.000368849 0.002450101 0.005235218 0.001307395 0.001498631 -0.002238781 -0.005411536 0.003493011 -0.003188099 0.004532795 -0.003360976 -0.005216681 0.003759060 -0.002942370 -0.000314081 -0.000822880 -0.000180337 0.005057789 0.004519167 0.002010783 -0.005309117 0.002213274 0.002662205 0.004846239 -0.003113128 -0.002891514 -0.003867578 -0.004767045 -0.002293087 -0.002504973 -0.000159029 -0.005960398 -0.002556655 0.005399183 0.002007160 0.001725082 -0.003671464 -0.004688460 -0.004796698 0.003777053 0.002328074 0.003345606 0.001599292 0.004234377 0.004514345 -0.004520929 -0.004194019 0.047015340 0.014734553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1595.48669665157 -1595.48722138619 -0.000524734613 -1595.48722241951 -0.000001033321 -1595.48727736763 -0.000054948125 -1595.48724253694 0.000034830695 -1595.48727702306 -0.000034486126 -1595.48727909226 -0.000002069193 -1595.48727931209 -0.000000219831 -1595.48727938314 -0.000000071052 -1595.48727938550 -0.000000002360 -1595.48727938708 -0.000000001578 -1595.48727938729 -0.000000000209 -1595.48727938724 0.000000000044 -1595.48727939 13 1.588325575904e+03 -9.641373717617e+03 3.500167291882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2182807696. IVT= 416848 IEndB= 416848 NGot= 2818572288 MDV= 659680485 LenX= 659680485 LenY= 659549000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 65703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.291511 -18.838430 -18.807759 -18.807703 -18.799016 -18.798958 -14.218272 -14.210606 -14.097598 -14.085510 -14.021872 -10.014116 -10.008145 -9.991660 -9.985660 -9.985420 -9.981918 -9.980703 -9.974108 -9.966528 -9.958505 -9.955393 -9.951573 -9.947967 -9.947106 -9.947105 -9.946676 -9.946210 -9.945610 -9.945364 -9.944471 -9.943636 -9.943618 -1.120674 -1.116880 -1.108236 -1.019979 -0.977067 -0.961413 -0.952620 -0.862431 -0.843664 -0.826407 -0.818262 -0.817249 -0.758817 -0.753189 -0.736308 -0.727847 -0.717865 -0.713104 -0.678745 -0.672998 -0.658370 -0.644001 -0.614354 -0.598028 -0.583229 -0.575143 -0.569650 -0.556436 -0.546544 -0.535348 -0.513458 -0.507738 -0.504255 -0.502229 -0.484998 -0.476676 -0.475690 -0.474862 -0.467999 -0.467941 -0.458945 -0.458011 -0.448201 -0.447876 -0.438898 -0.437094 -0.431869 -0.427443 -0.425538 -0.420698 -0.418740 -0.413761 -0.412524 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1.141826 1.154535 1.167635 1.200088 1.211405 1.221534 1.228516 1.270112 1.293290 1.300372 1.305840 1.360002 1.367074 1.372245 1.404013 1.432633 1.436843 1.451169 1.487057 1.536402 1.540488 1.578779 1.719734 1.739016 1.757183 1.915179 22.241262 22.265310 22.269306 22.412587 22.467378 22.509233 22.517839 22.522361 22.534810 22.550742 22.560968 22.565991 22.600848 22.612162 22.613866 22.621047 22.656310 22.660584 22.688904 22.736755 22.742176 22.743177 31.334480 31.343203 31.446123 31.493505 31.558335 41.440836 41.450292 41.471777 41.546482 41.559721 52.973244 37.167829 29.116982 29.116665 29.116978 29.116689 29.116952 22.046877 22.046870 22.044507 22.047065 22.046116 15.957672 15.955147 15.956976 15.952901 15.954297 15.957293 15.954770 15.951859 15.952274 15.955016 15.955435 15.954742 15.954891 15.954300 15.954974 15.954620 15.953407 15.955645 15.954742 15.953098 15.954159 15.954916 3.668333 2.498609 2.494344 2.451843 1.788828 2.820840 2.817578 1.937019 1.900776 1.650059 1.592769 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1.846944 1.222436 1.873467 1.536868 2.176620 1.885013 1.582692 1.639291 1.754679 1.777180 1.331132 1.677128 1.909268 1.555684 1.921104 1.947744 1.519291 1.699346 1.594019 1.355460 1.517161 1.535907 1.485003 1.801707 1.416273 1.536106 1.599148 1.715696 1.550735 1.728267 1.755199 2.070715 1.724187 1.611679 1.725678 1.867663 1.967121 1.938237 1.724472 1.826710 1.733184 1.746821 1.689266 2.040348 1.871056 1.662459 1.715810 1.732600 2.129221 1.662793 2.328885 2.139454 1.971083 1.920059 1.821530 2.266341 1.999975 1.883931 1.884898 2.086140 2.206724 2.081617 1.720655 1.944336 2.177154 2.059692 1.982124 1.566933 1.962924 2.197469 1.847855 2.592101 2.106461 2.044754 2.272788 2.078889 2.254606 2.032918 2.203834 2.378837 2.576692 2.007633 2.392573 2.414491 2.402166 2.838200 2.321722 3.122871 3.191371 2.570454 2.376169 2.362699 2.541613 2.243297 2.035129 2.064205 2.550755 2.215637 2.598353 2.400815 2.634713 2.405737 2.493606 2.380081 2.084826 2.242487 2.425945 2.298717 2.245053 2.294901 2.377132 2.571890 2.655008 2.341627 2.375679 2.443301 2.469219 2.455723 2.712397 2.824614 3.120019 3.003390 2.880480 2.851523 2.651720 2.822180 2.817163 2.874433 2.782548 2.921739 2.918612 2.855959 2.969292 2.822307 2.803966 2.892838 2.824212 2.994004 3.021290 2.923238 2.931600 3.018588 2.592674 2.827395 3.172488 3.049711 2.641959 2.941464 2.956964 2.828334 2.696041 2.686704 2.775919 2.726846 2.763849 2.905369 3.110235 2.833689 2.810801 3.592377 3.646627 3.346096 3.097534 3.087824 3.592075 3.043494 3.976877 4.864318 4.558979 4.509551 5.067413 5.336200 5.356312 6.415160 57.409338 57.408661 57.407515 57.414815 57.407773 57.411619 57.411034 57.407455 57.408018 57.403844 57.394950 57.404128 57.394247 57.387578 57.396784 57.391251 57.397049 57.397821 57.399161 57.383000 57.382993 57.384087 80.066832 80.066790 80.065491 80.069466 80.068542 105.851837 105.851696 105.845247 105.838529 105.838128 135.434874 1.588325575904D+03 PT55803.300S 2017-08-30T18:41:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 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244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 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0.54830 0.84989 0.84975 0.92947 0.13598 0.12884 0.17707 1.17455 0.81399 0.78304 0.32725 0.88042 0.76872 0.83194 0.02884 0.08302 -0.01336 1.17439 0.81401 0.75715 0.41218 0.90191 0.87865 0.80893 -0.13993 -0.10831 0.08307 1.17438 0.81410 0.74686 0.65118 0.81811 0.82458 0.96066 0.09274 0.09868 0.18762 1.17435 0.81394 0.75099 0.60308 0.93547 0.88998 0.79847 0.13783 0.20307 0.20834 1.17440 0.81406 0.75440 0.56775 0.91670 0.88770 0.80205 0.04602 0.19436 0.21595 1.17440 0.81393 0.76829 0.36010 0.95482 0.79221 0.82351 -0.22517 0.00456 0.14034 1.17441 0.81414 0.75667 0.52400 0.93113 0.87635 0.79988 0.03955 0.08553 0.18233 1.17438 0.81405 0.75607 0.57066 0.95391 0.86988 0.79007 0.15009 0.11916 0.17407 0.51055 0.24479 0.51145 0.22881 0.51267 0.24083 0.50232 0.18762 0.50562 0.20590 0.50817 0.22111 0.51412 0.24091 0.51370 0.23400 0.50822 0.22493 0.50848 0.22753 0.51029 0.25054 0.50859 0.24580 0.50389 0.18047 0.51390 0.24215 0.51374 0.24338 0.50629 0.20337 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.196438 -0.276963 -0.213303 -0.205088 -0.204156 -0.207739 -0.233919 -0.021891 0.020257 0.089432 0.020249 0.310793 -0.604794 0.043978 0.197292 0.514542 -0.319997 -0.480384 0.405953 -0.379958 -0.342341 -0.409450 -0.336033 -0.354824 -0.359479 0.321578 0.417950 -0.368902 -0.515516 -0.373401 0.393004 -0.183980 -0.372330 0.244665 0.259739 0.246496 0.310059 0.288480 0.270725 0.244964 0.252302 0.266849 0.263984 0.239162 0.245610 0.315644 0.243955 0.242886 0.290339 0.00000 1.38339087e+00 -4.83404466e-01 3.27388644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5162 -1.2287 0.8321 3.8165 -239.1058 -204.9362 -187.9261 64.0194 -24.9033 -4.3647 -28.4498 5.7198 22.7299 64.0194 -24.9033 -4.3647 460.6683 30.4917 -129.4036 128.2067 -32.7580 -137.0689 -42.9345 10.6095 -15.2126 -1.1439 -28298.8614 -6869.9079 -1217.9280 4085.5365 -1654.1087 1247.1194 -294.0052 -481.8284 -99.1747 -5677.7011 -4352.9046 -1331.7347 189.1118 -335.9495 384.4718 0 -1595.4872794 3.501E-9 3.233E-6 -21.1517146,4.2525621,16.8991525,47.5968225,-18.514978,-3.2450208 C01 [X(C22H16F1N5O5)] 1.3833909 -0.4834045 0.3273886 @ 0.000001197 -0.000000527 0.000008286 0.000004077 0.000010159 -0.000004605 0.000000152 -0.000001595 -0.000002458 -0.000000645 -0.000002705 -0.000005573 -0.000000563 0.000003923 0.000002170 0.000000076 0.000002219 0.000001901 -0.000002408 -0.000002887 0.000004956 -0.000001766 -0.000003419 -0.000001759 -0.000000660 -0.000002659 -0.000003977 -0.000003879 0.000002970 -0.000003098 0.000001170 0.000004597 0.000002123 0.000002230 -0.000001085 -0.000000503 -0.000000188 0.000002823 -0.000000134 0.000000460 -0.000000294 -0.000002969 -0.000001469 0.000005244 -0.000004576 -0.000002612 0.000000112 -0.000001874 -0.000000074 0.000000692 -0.000000349 -0.000001247 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-0.000001471 0.000001982 -0.000005323 0.000002115 0.000006043 0.000003497 0.000003569 -0.000002496 -0.000003628 -0.000001677 0.000000539 -0.000003285 -0.000000517 0.000001745 -0.000001169 433.2643031999997 AuxInfo=1/0/N:32,30,33,22,23,24,25,20,17,29,18,21,13,28,16,27,26,31,19,14,12,15,1,10,8,7,11,9,5,6,3,4,2/E:(4,5)(6,7)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,29.1,30.1,31.1,32.1/rA:49FOO1O1O1O1NN2NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s2;s5s6;s7;s7;s8s12;s7s8;s13;s12;s14;s9s18;s17s19;s10s15;s16;s16;s22;s23;s1s24s25;;s2s27;s27;s27;s11s29;s30;s31s32;s13;s13;s17;s18;s20;s21;s22;s23;s24;s25;s28;s28;s29;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000154645 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H16FN5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 433.2643031999997 0 1 AuxInfo=1/0/N:32,30,33,22,23,24,25,20,17,29,18,21,13,28,16,27,26,31,19,14,12,15,1,10,8,7,11,9,5,6,3,4,2/E:(4,5)(6,7)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,29.1,30.1,31.1,32.1/rA:49FOO1O1O1O1NN2NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s2;s5s6;s7;s7;s8s12;s7s8;s13;s12;s14;s9s18;s17s19;s10s15;s16;s16;s22;s23;s1s24s25;;s2s27;s27;s27;s11s29;s30;s31s32;s13;s13;s17;s18;s20;s21;s22;s23;s24;s25;s28;s28;s29;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18645.inp" -scrdir="/scratch/" chk=000154645-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000043 0.096652 0.024638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.481418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2957.3936115786 362 856 362 116 116 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.2643031999997 AuxInfo=1/0/N:32,30,33,22,23,24,25,20,17,29,18,21,13,28,16,27,26,31,19,14,12,15,1,10,8,7,11,9,5,6,3,4,2/E:(4,5)(6,7)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,29.1,30.1,31.1,32.1/rA:49FOO1O1O1O1NN2NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s2;s5s6;s7;s7;s8s12;s7s8;s13;s12;s14;s9s18;s17s19;s10s15;s16;s16;s22;s23;s1s24s25;;s2s27;s27;s27;s11s29;s30;s31s32;s13;s13;s17;s18;s20;s21;s22;s23;s24;s25;s28;s28;s29;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.285284 0.000000 11.368254 10.445122 0.000000 11.612067 9.531279 2.280700 0.000000 9.603069 6.261072 16.371819 15.701730 0.000000 7.874180 4.747797 14.344357 13.848038 2.279409 0.000000 6.504700 4.744000 6.365939 6.283564 10.132434 8.032518 0.000000 7.906784 4.367103 6.115870 5.212655 10.500267 8.671325 2.306309 0.000000 10.890926 9.379519 1.293348 1.291449 15.419990 13.460087 5.613457 5.015521 0.000000 7.410730 1.452549 9.045381 8.081122 7.687844 6.063503 3.699592 2.940584 7.954183 0.000000 8.713309 5.006102 15.082599 14.416640 1.290889 1.291415 8.856092 9.214360 14.129271 6.421399 0.000000 7.371513 5.885153 4.970233 5.008821 11.491537 9.412052 1.395789 2.339740 4.249441 4.665501 10.209717 0.000000 5.734975 5.058385 7.341540 7.567877 9.660459 7.450634 1.475828 3.728098 6.763126 4.375751 8.428074 2.559297 0.000000 8.168163 5.668317 4.777162 4.172761 11.670735 9.734169 2.257622 1.402935 3.756087 4.279532 10.379962 1.442884 3.698993 0.000000 6.904847 3.644082 6.898119 6.328944 9.502812 7.557969 1.424993 1.350691 5.934002 2.408873 8.212265 2.262075 2.599897 2.185784 0.000000 4.206962 5.116314 8.214362 8.443014 9.291842 7.116446 2.522246 4.493033 7.654305 4.685354 8.102745 3.574553 1.528604 4.605441 3.324717 0.000000 7.813207 7.251164 4.165417 4.832209 12.662384 10.517855 2.570478 3.678736 3.789530 6.068314 11.393949 1.413541 3.220780 2.501205 3.661111 4.176849 0.000000 9.280390 6.906401 3.644420 2.765287 13.004442 11.107554 3.597199 2.539545 2.483845 5.474805 11.715243 2.474467 4.975832 1.409728 3.568923 5.872302 2.908689 0.000000 9.599614 8.065108 2.380457 2.381348 14.019227 12.025341 4.133365 3.750167 1.481858 6.670079 12.728777 2.767984 5.292421 2.396918 4.530040 6.209028 2.453457 1.407895 0.000000 8.952803 8.234079 2.761797 3.657776 13.885653 11.783493 3.765007 4.211140 2.493882 6.939514 12.605983 2.405045 4.601094 2.825725 4.590570 5.516744 1.403631 2.496341 1.426682 0.000000 6.577685 2.254055 8.350562 7.694082 8.071879 6.183361 2.501069 2.510998 7.367469 1.318901 6.782098 3.644287 3.061497 3.611403 1.454168 3.430229 4.999117 4.958791 5.979035 6.018797 0.000000 3.698668 5.180977 9.599270 9.831691 8.354024 6.166885 3.735312 5.618149 9.049882 5.142164 7.240715 4.909299 2.547689 5.903771 4.339233 1.416496 5.508622 7.218747 7.595481 6.877429 4.012000 0.000000 3.699235 5.709812 7.862450 8.093298 10.140173 8.067031 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9.751908 7.640880 8.063414 11.057774 11.023114 12.140175 12.176740 6.192159 7.423591 8.815993 7.611852 8.982907 8.402046 2.429743 3.835992 1.410661 2.785802 0.000000 10.442398 4.878832 15.144199 13.945966 4.182273 4.800683 9.614992 9.035162 13.998819 6.145360 3.776664 10.755575 9.764406 10.410135 8.501801 9.594285 12.128320 11.520456 12.784269 13.077531 7.132821 9.203348 10.152665 9.405879 10.340718 9.970897 2.462663 3.839875 2.833122 1.412524 2.416436 0.000000 10.010252 5.053993 15.488001 14.469768 2.773075 3.652033 9.637562 9.392092 14.402561 6.451725 2.493822 10.876665 9.573118 10.715139 8.674392 9.330861 12.197837 11.922193 13.109991 13.254559 7.242254 8.748312 9.998825 8.886814 10.127055 9.584555 2.854422 4.370200 2.475656 2.449985 1.410228 1.410371 0.000000 6.182601 6.136201 6.922204 7.468068 10.575365 8.331575 2.082904 4.363142 6.521866 5.404864 9.365879 2.627646 1.105428 3.991663 3.434706 2.172826 2.774926 5.086377 5.108934 4.168066 4.104145 3.129228 3.009923 4.375592 4.288418 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10.125819 11.234100 11.503907 12.028381 6.097688 6.440065 5.094638 0.000000 9.512760 9.286118 2.388114 3.950372 14.832716 12.694364 4.718328 5.303758 2.666078 8.012466 13.560701 3.414191 5.370508 3.916787 5.644382 6.234837 2.182168 3.460338 2.170923 1.092619 7.055397 7.560321 6.013620 8.526337 7.176182 8.325273 11.682276 10.375128 11.842418 12.903457 13.184538 14.142201 14.288568 4.767274 6.158903 2.524616 4.350362 0.000000 5.846444 2.388025 8.968910 8.527345 7.459815 5.436468 2.722806 3.459760 8.080513 2.105543 6.179292 4.063454 2.707895 4.367258 2.203785 2.811152 5.288014 5.764324 6.639498 6.465280 1.099398 3.082717 3.634555 4.053336 4.486712 4.632110 4.694051 3.847101 4.518299 6.076293 5.802149 7.082103 6.982110 3.800818 2.438185 5.522405 6.314019 7.438126 0.000000 4.581733 5.110253 10.053867 10.279250 7.817495 5.568288 4.036335 5.930883 9.498433 5.207233 6.723166 5.281079 2.750468 6.278020 4.596282 2.182996 5.902468 7.627197 8.027024 7.299946 4.127710 1.096618 3.442411 2.168173 3.927769 3.408858 6.915374 6.553747 6.159446 8.305250 7.029121 8.959931 8.404821 3.289082 2.397775 5.529398 8.461577 7.985442 3.111909 0.000000 4.581760 6.026292 6.864626 7.085479 10.946851 8.893210 2.728656 4.081459 6.325302 5.234109 9.734825 3.027615 2.777067 3.844751 3.462243 2.183329 3.432608 4.804542 5.018245 4.452243 4.127763 3.441241 1.095510 3.931397 2.167966 3.411348 8.306592 7.294455 8.251055 9.562837 9.464776 10.625193 10.596305 3.085543 3.814905 3.456645 5.640788 5.140418 4.031590 4.352218 0.000000 2.644843 6.233894 11.602570 11.843999 7.831477 5.872771 5.867563 7.558189 11.078175 6.594210 6.930740 7.026742 4.741096 7.953534 6.298293 3.460695 7.585338 9.256360 9.649077 8.924098 5.703003 2.194846 3.929144 1.093470 3.450081 2.171077 7.631944 7.525498 6.787559 8.872299 7.392839 9.334324 8.671295 5.243512 4.752475 7.174435 10.048228 9.552468 4.695669 2.520593 5.024546 0.000000 2.641013 7.003213 8.990977 9.220495 10.948378 9.078216 5.060220 6.219434 8.525541 6.616572 9.871444 5.541547 4.755034 6.222058 5.528523 3.458650 5.877499 7.121377 7.347448 6.802514 5.703632 3.924588 2.193140 3.448766 1.093688 2.170630 8.909518 8.178179 8.725224 10.057284 9.732021 10.939438 10.803739 5.116721 5.598836 5.734828 7.831639 7.349506 5.347719 5.021115 2.521191 4.336624 0.000000 8.419677 2.114460 11.210623 9.933025 6.870374 5.960931 6.244220 5.184089 10.033636 2.636364 5.785635 7.154441 6.837721 6.575106 4.936436 6.804347 8.560360 7.578962 8.887074 9.334292 3.835320 6.983564 7.078683 7.427634 7.513337 7.663981 2.178759 1.106531 3.340969 2.794556 4.520164 4.155498 4.879427 7.913670 6.629827 9.154475 7.502217 10.418873 4.273706 7.073934 7.235799 7.835761 7.983621 0.000000 9.344279 2.109654 11.110295 9.849181 6.749419 5.770708 6.153196 5.113810 9.939931 2.550895 5.644851 7.058569 6.739842 6.489593 4.861912 7.052358 8.456840 7.494197 8.791814 9.230638 3.784640 7.228237 7.611178 7.936155 8.285164 8.415194 2.179451 1.107025 3.224040 2.923796 4.430494 4.235926 4.869208 7.751346 6.309554 9.048318 7.428325 10.311265 4.271464 7.082030 7.759241 8.324956 8.907922 1.792943 0.000000 7.464606 2.360823 12.455195 11.731444 3.971827 2.427470 6.340140 6.529222 11.470238 3.742692 2.689991 7.650231 6.146735 7.720670 5.569749 5.989648 8.904155 9.039778 10.088394 10.050694 4.128061 5.472614 6.818925 5.887378 7.162735 6.718599 2.185351 2.792223 1.091227 3.441392 2.172458 3.924065 3.454381 7.164946 5.504886 9.109294 9.353912 11.043092 3.657223 5.091260 7.437693 5.870763 7.986053 3.643177 3.457630 0.000000 10.424976 4.141431 13.693285 12.290552 6.085161 6.082674 8.726461 7.690466 12.486858 5.042838 5.369466 9.685258 9.191343 9.093345 7.441579 9.161258 11.095698 10.049847 11.388982 11.875382 6.247993 9.094006 9.563865 9.440735 9.893850 9.821864 2.181688 2.727787 3.435827 1.096814 3.882589 2.173012 3.438390 10.266050 8.794099 11.664729 9.880181 12.963862 6.522402 9.001511 9.825654 9.617853 10.392777 2.669953 2.914605 4.351843 0.000000 11.373722 5.861561 15.982845 14.688495 4.847097 5.774515 10.605367 9.897142 14.810045 7.060598 4.662369 11.707521 10.810221 11.287435 9.446652 10.638418 13.093815 12.343828 13.640230 13.999081 8.110173 10.268500 11.148956 10.437625 11.308532 10.954793 3.450481 4.706644 3.927545 2.174919 3.413884 1.094477 2.172397 11.881929 10.286245 13.539585 12.258286 15.072990 8.116788 10.046074 11.592508 10.358201 11.861134 4.882680 5.008582 5.018530 2.496024 0.000000 10.635452 6.106205 16.543014 15.552788 2.430681 3.975591 10.621027 10.458134 15.469504 7.518482 2.693273 11.885624 10.476660 11.769064 9.704656 10.187666 13.187418 12.991411 14.164111 14.273382 8.263465 9.506465 10.875783 9.566214 10.936154 10.297773 3.946778 5.462751 3.454731 3.453728 2.171599 2.197589 1.092788 11.493385 9.826291 13.437090 13.112936 15.296859 7.939882 9.122794 11.524309 9.246645 11.616678 5.955213 5.941870 4.338842 4.358184 2.537282 0.000000 C22H16FN5O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.2643031999997 AuxInfo=1/0/N:32,30,33,22,23,24,25,20,17,29,18,21,13,28,16,27,26,31,19,14,12,15,1,10,8,7,11,9,5,6,3,4,2/E:(4,5)(6,7)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,29.1,30.1,31.1,32.1/rA:49FOO1O1O1O1NN2NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s2;s5s6;s7;s7;s8s12;s7s8;s13;s12;s14;s9s18;s17s19;s10s15;s16;s16;s22;s23;s1s24s25;;s2s27;s27;s27;s11s29;s30;s31s32;s13;s13;s17;s18;s20;s21;s22;s23;s24;s25;s28;s28;s29;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1725379 0.0499418 0.0412111 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 139342 LenC2= 18789 LenP2D= 56316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 3.95D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 331 331 332 332 332 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1594.81955594906 -1594.91348793622 -0.093931987162 -1581.11154005073 13.801947885490 -1592.84274071074 -11.731200660003 -1593.13202222964 -0.289281518899 -1595.41190055012 -2.279878320482 -1595.14254098691 0.269359563212 -1595.44508056223 -0.302539575325 -1595.48455060146 -0.039470039233 -1595.48585909957 -0.001308498109 -1595.48707291191 -0.001213812338 -1595.48710431931 -0.000031407397 -1595.48713508402 -0.000030764712 -1595.48716565704 -0.000030573020 -1595.48719511772 -0.000029460683 -1595.48721429205 -0.000019174332 -1595.48721768134 -0.000003389283 -1595.48726347509 -0.000045793753 -1595.48727575802 -0.000012282927 -1595.48725622887 0.000019529151 -1595.48727568449 -0.000019455620 -1595.48727716993 -0.000001485443 -1595.48727718832 -0.000000018395 -1595.48727718989 -0.000000001562 -1595.48727718998 -0.000000000097 -1595.48727719002 -0.000000000038 -1595.48727719003 -0.000000000006 -1595.48727719 27 1.588325494384e+03 -9.641373607233e+03 3.500167224081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 416716 IEndB= 416716 NGot= 939524096 MDV= 939255427 LenX= 939255427 LenY= 939123942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523240 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.85D-14 1.00D-09 XBig12= 1.69D+03 2.18D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.85D-14 1.00D-09 XBig12= 1.21D+03 1.05D+01. 147 vectors produced by pass 2 Test12= 2.85D-14 1.00D-09 XBig12= 2.34D+00 1.70D-01. 147 vectors produced by pass 3 Test12= 2.85D-14 1.00D-09 XBig12= 2.50D-03 3.72D-03. 134 vectors produced by pass 4 Test12= 2.85D-14 1.00D-09 XBig12= 5.29D-07 7.65D-05. 36 vectors produced by pass 5 Test12= 2.85D-14 1.00D-09 XBig12= 5.58D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 2.85D-14 1.00D-09 XBig12= 1.98D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 761 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 532.451 34.348 288.240 4.325 -47.443 193.041 1034.676 29.417 598.756 18.902 -164.320 402.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9227.700S Fri Sep 1 03:14:53 2017 -24.29152 -18.83844 -18.80776 -18.80770 -18.79902 -18.79896 -14.21827 -14.21061 -14.09759 -14.08550 -14.02187 -10.01412 -10.00814 -9.99166 -9.98566 -9.98542 -9.98192 -9.98071 -9.97410 -9.96653 -9.95850 -9.95539 -9.95157 -9.94797 -9.94711 -9.94711 -9.94668 -9.94621 -9.94561 -9.94537 -9.94447 -9.94364 -9.94363 -1.12068 -1.11688 -1.10824 -1.01998 -0.97707 -0.96141 -0.95262 -0.86243 -0.84366 -0.82640 -0.81827 -0.81725 -0.75882 -0.75319 -0.73631 -0.72785 -0.71787 -0.71310 -0.67875 -0.67300 -0.65837 -0.64400 -0.61435 -0.59803 -0.58323 -0.57514 -0.56965 -0.55644 -0.54654 -0.53535 -0.51346 -0.50774 -0.50426 -0.50223 -0.48500 -0.47668 -0.47569 -0.47486 -0.46800 -0.46794 -0.45895 -0.45801 -0.44820 -0.44788 -0.43890 -0.43709 -0.43187 -0.42744 -0.42554 -0.42070 -0.41874 -0.41376 -0.41253 -0.40792 -0.39893 -0.39007 -0.37646 -0.37311 -0.36821 -0.36127 -0.35565 -0.35503 -0.35387 -0.34255 -0.34027 -0.33261 -0.32571 -0.30525 -0.27694 -0.27464 -0.26806 -0.26669 -0.26631 -0.26418 -0.26313 -0.25748 -0.25666 -0.25135 -0.24566 -0.24500 -0.23934 -0.23723 -0.22571 -0.14601 -0.13798 -0.11952 -0.07792 -0.07293 -0.07038 -0.06303 -0.05901 -0.03789 -0.00583 0.00827 0.02844 0.04069 0.04386 0.04890 0.05207 0.05988 0.06388 0.06817 0.07654 0.08250 0.09072 0.09167 0.09485 0.09699 0.10468 0.11352 0.11622 0.12057 0.12686 0.12843 0.13020 0.13784 0.14281 0.14528 0.14672 0.15243 0.15608 0.15975 0.16369 0.17337 0.17871 0.18143 0.18409 0.18564 0.19106 0.20163 0.20567 0.21176 0.21946 0.22197 0.22982 0.23199 0.23423 0.24591 0.24763 0.25029 0.25740 0.26264 0.26753 0.27405 0.27556 0.28187 0.28659 0.28933 0.29218 0.30101 0.30403 0.30467 0.30672 0.31068 0.31090 0.31386 0.31762 0.32336 0.33195 0.33367 0.33576 0.33910 0.34109 0.34788 0.35035 0.35547 0.36151 0.36477 0.36629 0.36774 0.36972 0.37257 0.37543 0.37844 0.37971 0.38498 0.38694 0.39260 0.39586 0.39863 0.40236 0.40873 0.41200 0.41799 0.42209 0.42970 0.43969 0.44638 0.44887 0.45709 0.46119 0.47296 0.47673 0.48555 0.48744 0.48882 0.50091 0.50335 0.51776 0.52211 0.52751 0.53049 0.53234 0.53517 0.54726 0.55595 0.56779 0.57950 0.58033 0.58583 0.59015 0.59600 0.60357 0.61117 0.61718 0.62369 0.62748 0.63118 0.64198 0.65219 0.66574 0.66620 0.66859 0.67138 0.67871 0.68057 0.69226 0.70747 0.71939 0.72754 0.73093 0.73644 0.75623 0.76935 0.79111 0.80227 0.81527 0.81932 0.82238 0.83766 0.85687 0.87235 0.87595 0.87875 0.87972 0.88766 0.89181 0.90151 0.90937 0.91629 0.93333 0.94140 0.94588 0.95404 0.95935 0.97029 0.97774 0.98664 0.99912 1.00484 1.02593 1.03576 1.04129 1.05843 1.06574 1.08244 1.09255 1.09849 1.12286 1.13436 1.14184 1.15452 1.16761 1.20011 1.21139 1.22154 1.22852 1.27011 1.29331 1.30039 1.30584 1.36001 1.36707 1.37225 1.40402 1.43263 1.43685 1.45118 1.48702 1.53640 1.54048 1.57877 1.71972 1.73901 1.75716 1.91518 22.24126 22.26531 22.26930 22.41259 22.46737 22.50924 22.51784 22.52236 22.53480 22.55074 22.56097 22.56599 22.60085 22.61216 22.61386 22.62105 22.65630 22.66058 22.68891 22.73675 22.74218 22.74318 31.33448 31.34320 31.44613 31.49351 31.55833 41.44084 41.45029 41.47177 41.54648 41.55972 52.97324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.196435 -0.277000 -0.213287 -0.205076 -0.204161 -0.207749 -0.233971 -0.021926 0.020279 0.089420 0.020238 0.310749 -0.604644 0.043903 0.197371 0.514415 -0.319756 -0.480247 0.405734 -0.379942 -0.342280 -0.409384 -0.336069 -0.354958 -0.359369 0.321546 0.417984 -0.368857 -0.515587 -0.373303 0.393116 -0.184023 -0.372452 0.244654 0.259712 0.246439 0.310019 0.288491 0.270683 0.244915 0.252364 0.266902 0.263972 0.239147 0.245596 0.315647 0.243922 0.242889 0.290367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 F O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C -0.196435 -0.277000 -0.213287 -0.205076 -0.204161 -0.207749 -0.233971 -0.021926 0.020279 0.089420 0.020238 0.310749 -0.100278 0.043903 0.197371 0.514415 -0.073317 -0.170228 0.405734 -0.091451 -0.071597 -0.164468 -0.083705 -0.088056 -0.095397 0.321546 0.417984 0.115886 -0.199940 -0.129382 0.393116 0.058866 -0.082085 0.00000 1.43836908e+00 3.21232865e-01 -2.86698627e-01 5.32451348e+02 3.43482908e+01 2.88240492e+02 4.32493556e+00 -4.74434358e+01 1.93041298e+02 -0.9622 -0.0009 -0.0006 -0.0002 1.0086 6.5217 7.3772 13.3134 17.4759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.5387 13.2526 17.4530 21.7449 28.1817 29.4190 42.7251 57.4994 61.0792 65.1887 81.8943 97.5559 119.8192 148.6720 160.2604 163.5581 174.6932 184.5844 205.6556 212.6428 224.7963 257.1547 286.3167 299.3877 322.0414 327.7608 355.8433 377.3032 392.3781 393.3902 404.9319 412.0337 424.1286 448.7114 453.1087 483.1186 489.9711 492.0867 509.9262 526.6443 555.4898 570.3485 587.8323 622.5428 628.1891 653.3967 660.8003 672.4370 690.9494 698.0516 702.7402 708.3146 726.9539 745.1038 759.2290 762.8447 772.6395 784.6657 811.3752 819.5858 820.7126 824.5180 833.4696 881.7618 898.7280 912.1721 916.3720 930.0501 932.7136 941.3858 949.9336 957.8255 964.0205 971.1054 989.8136 995.3167 999.8586 1006.0932 1016.4207 1022.0005 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