Gaussian 09 GINC-KIMIK2155 CBGUSER 000121930 EM64L-G09RevD.01 26-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 327.21860959999975 0 1 AuxInfo=1/0/N:18,21,16,19,20,23,24,12,11,7,8,9,10,15,14,17,25,13,22,1,2,3,6,4,5/E:(4,5)(6,7)(10,11)(12,13)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3/rA:47FFFNNNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s12;s13;s13;s15;s16;s14;s14;s17s18;s1s2s3s17;s19;s20;s6s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s18;s19;s20;s21;s23;s24;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18180.inp" -scrdir="/scratch/" chk=000121930.chk nprocshared=12 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 000121930 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 19 19 19 14 14 14 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 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 24 22 22 22 7 8 11 9 10 13 25 46 47 9 26 27 10 28 29 30 31 32 33 12 34 35 14 36 37 15 16 19 20 17 38 18 39 21 22 21 40 23 41 24 42 43 25 44 25 45 1.3662 1.366 1.3651 1.4679 1.4682 1.4624 1.4661 1.4683 1.3994 1.4103 1.0113 1.0113 1.5307 1.0928 1.0983 1.5304 1.0984 1.0969 1.0972 1.0978 1.0977 1.096 1.5292 1.0987 1.0981 1.508 1.0946 1.0982 1.4093 1.4093 1.3864 1.3866 1.3949 1.0884 1.3948 1.0872 1.3949 1.4911 1.3949 1.0861 1.3948 1.0864 1.395 1.0863 1.0864 1.395 1.087 1.3949 1.087 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 A85 A86 A87 7 7 8 9 9 10 25 25 46 4 4 4 9 9 26 4 4 4 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 4 4 4 12 12 34 11 11 11 14 14 36 5 5 15 12 12 19 13 13 17 13 13 18 15 15 21 16 16 21 14 14 23 14 14 24 17 17 18 1 1 1 2 2 3 19 19 25 20 20 25 6 6 23 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 8 11 11 10 13 13 46 47 47 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 12 34 35 34 35 35 14 36 37 36 37 37 15 16 16 19 20 20 17 38 38 18 39 39 21 22 22 21 40 40 23 41 41 24 42 42 18 43 43 2 3 17 3 17 17 25 44 44 25 45 45 23 24 24 109.8815 110.5438 110.5264 115.6389 119.7304 118.0269 120.0386 120.0341 119.9272 111.0747 112.3968 110.8228 105.0386 109.6549 107.6364 111.022 110.7075 110.0401 109.5118 108.127 107.3258 110.546 110.6187 109.8272 108.1046 109.6817 108.0071 110.5284 109.1625 111.6866 110.1408 108.1259 107.1348 110.9911 111.0355 109.2747 110.208 108.5596 106.6395 111.5362 112.8545 110.365 106.3668 109.5553 105.9249 121.0183 120.985 117.9968 119.4048 119.3983 121.1969 120.9967 119.7732 119.2256 121.0116 121.1007 117.8833 120.0007 120.0216 119.9777 119.9917 120.0185 119.9895 119.4076 121.1789 119.4132 119.4048 121.1337 119.4614 120.0024 121.0861 118.9115 105.0936 105.5357 113.6421 105.5411 113.6121 112.6349 120.0002 119.3062 120.6936 119.9932 119.3034 120.7034 119.9983 120.0044 119.9973 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 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 D121 D122 D123 D124 D125 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 46 46 47 47 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 11 11 36 36 37 37 5 5 16 16 5 5 15 15 12 12 20 20 12 12 19 19 13 13 38 38 13 13 39 39 15 15 22 22 15 15 15 21 21 21 16 16 40 40 14 14 41 41 14 14 42 42 19 19 44 44 20 20 45 45 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 25 25 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 7 30 31 7 30 31 8 32 33 8 32 33 15 16 15 16 23 24 23 24 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 14 36 37 14 36 37 14 36 37 19 20 19 20 19 20 17 38 17 38 18 39 18 39 23 41 23 41 24 42 24 42 21 22 21 22 21 40 21 40 18 43 18 43 1 2 3 1 2 3 17 43 17 43 25 44 25 44 25 45 25 45 6 24 6 24 6 23 6 23 -60.0193 -177.3784 62.1357 177.7243 60.3652 -60.1206 60.0496 -61.8075 179.7173 -177.6838 60.4591 -58.016 -61.9143 61.0391 178.3938 176.2081 -60.8385 56.5163 -49.5901 -169.2989 71.573 159.4463 39.7375 -79.3906 49.6404 -71.6493 170.0658 -158.8799 79.8304 -38.4545 -149.9925 30.0038 59.724 -120.2796 0.0536 -179.959 179.9537 -0.0589 53.775 174.9862 -67.4743 175.534 -63.2548 54.2847 -69.0562 52.155 169.6945 -53.8201 66.8882 -176.3518 68.7321 -170.5596 -53.7996 -174.6235 -53.9152 62.8448 -179.0769 61.2484 -57.0497 57.4937 -62.181 179.5209 -58.9589 -178.6336 63.0683 -89.9416 89.9892 33.4994 -146.5698 147.5654 -32.5038 179.9872 0.7594 -0.0093 -179.2371 -179.9776 0.8011 0.0189 -179.2024 179.9531 0.119 0.0236 -179.8105 -179.9537 -0.0666 -0.0242 179.8629 0.0 179.9691 179.232 -0.7989 -0.0193 -179.8225 179.2264 -0.5768 0.0 179.9584 -179.9691 -0.0107 -179.9774 -59.872 60.0679 -0.0083 120.0971 -119.963 0.0095 -179.9498 179.8128 -0.1465 -0.0182 -179.9675 179.8189 -0.1305 0.0194 179.9733 -179.8696 0.0843 -179.9988 0.0138 -0.0502 179.9625 179.9982 -0.0144 0.0449 -179.9677 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 271 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 14074 LenP2D= 43587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.08D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 98 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00049814 0.00000014 0.00000006 0.00000000 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 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 A85 A86 A87 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 D121 D122 D123 D124 D125 2.67667 2.69894 2.68452 2.79776 2.80058 2.80755 2.78996 2.79725 2.66151 2.64174 1.91868 1.91870 2.91072 2.08634 2.11939 2.90489 2.11796 2.08910 2.08425 2.10521 2.10339 2.07949 2.92988 2.11730 2.09142 2.87618 2.09196 2.09005 2.69968 2.70841 2.68145 2.68092 2.66186 2.06408 2.66157 2.06505 2.67264 2.83779 2.66517 2.07000 2.66268 2.07497 2.66282 2.07475 2.06512 2.69334 2.07388 2.69324 2.07390 1.89964 1.97949 1.95704 1.97861 2.10122 2.11095 2.10920 2.10902 2.06497 1.94063 1.91183 1.93874 1.88762 1.90030 1.88310 1.92673 1.94889 1.89960 1.90500 1.89651 1.88596 1.94381 1.90665 1.93834 1.87953 1.90288 1.89098 1.94668 1.91819 1.92480 1.89656 1.89331 1.88286 1.97698 1.95072 1.87630 1.90576 1.88698 1.86227 1.94720 1.91639 1.88075 1.91457 1.93435 1.86869 2.11246 2.12803 2.04243 2.11878 2.11571 2.04803 2.10826 2.10789 2.06658 2.11580 2.10112 2.06609 2.12673 2.06960 2.08660 2.11886 2.07796 2.08622 2.12552 2.08238 2.07526 2.12560 2.08144 2.07612 2.05404 2.10983 2.11932 1.84047 1.85747 1.97533 1.83382 1.96825 1.97642 2.10175 2.09437 2.08705 2.10176 2.09395 2.08746 2.10972 2.10975 2.06371 -1.05010 -3.13545 1.06917 3.04166 0.95631 -1.12226 1.05757 -1.06502 3.13765 -3.02119 1.13941 -0.94110 -1.24947 0.91218 2.95018 2.87330 -1.24823 0.78977 -0.87209 -2.94605 1.25238 2.71399 0.64003 -1.44472 0.88868 -1.21590 2.99364 -2.70016 1.47844 -0.59520 -3.07993 0.03632 0.53995 -2.62698 -0.00102 3.13668 -3.14031 -0.00262 0.95620 3.04631 -1.18873 3.05593 -1.13715 0.91100 -1.18537 0.90473 2.95288 -0.97939 1.13782 -3.10268 1.16898 -2.99699 -0.95432 -3.06134 -0.94413 1.09855 -3.05537 1.10137 -0.92823 1.04178 -1.08468 -3.11427 -0.97798 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.67667 2.69894 2.68452 2.79777 2.80059 2.80755 2.78996 2.79724 2.66151 2.64174 1.91868 1.91870 2.91072 2.08633 2.11939 2.90488 2.11796 2.08910 2.08425 2.10521 2.10339 2.07949 2.92987 2.11731 2.09142 2.87618 2.09196 2.09005 2.69967 2.70842 2.68145 2.68092 2.66186 2.06409 2.66157 2.06504 2.67264 2.83779 2.66517 2.07000 2.66268 2.07497 2.66282 2.07475 2.06512 2.69334 2.07388 2.69324 2.07390 1.89964 1.97949 1.95700 1.97856 2.10123 2.11093 2.10920 2.10902 2.06497 1.94063 1.91184 1.93874 1.88762 1.90029 1.88311 1.92672 1.94889 1.89960 1.90500 1.89653 1.88597 1.94379 1.90665 1.93835 1.87953 1.90288 1.89098 1.94665 1.91818 1.92481 1.89655 1.89334 1.88285 1.97700 1.95071 1.87629 1.90577 1.88696 1.86228 1.94718 1.91642 1.88074 1.91456 1.93435 1.86870 2.11243 2.12805 2.04244 2.11878 2.11571 2.04803 2.10826 2.10787 2.06659 2.11579 2.10111 2.06610 2.12673 2.06959 2.08661 2.11886 2.07796 2.08622 2.12552 2.08238 2.07526 2.12560 2.08144 2.07612 2.05404 2.10983 2.11932 1.84047 1.85747 1.97534 1.83381 1.96824 1.97642 2.10175 2.09437 2.08705 2.10176 2.09395 2.08746 2.10972 2.10975 2.06371 -1.05006 -3.13541 1.06920 3.04176 0.95641 -1.12217 1.05756 -1.06502 3.13765 -3.02123 1.13938 -0.94114 -1.24921 0.91247 2.95047 2.87360 -1.24791 0.79009 -0.87220 -2.94616 1.25227 2.71400 0.64005 -1.44472 0.88882 -1.21573 2.99381 -2.70013 1.47850 -0.59515 -3.07975 0.03648 0.54027 -2.62669 -0.00101 3.13669 -3.14031 -0.00261 0.95623 3.04633 -1.18870 3.05596 -1.13713 0.91103 -1.18534 0.90475 2.95291 -0.97947 1.13771 -3.10279 1.16888 -2.99712 -0.95443 -3.06142 -0.94424 1.09844 -3.05502 1.10172 -0.92790 1.04210 -1.08434 -3.11396 -0.97765 -3.10409 1.14948 -1.51028 1.59133 0.61724 -2.56434 2.67705 -0.50454 3.10105 -0.00733 -0.01638 -3.12476 -3.09155 0.07111 0.02565 -3.09488 3.10448 -0.04565 0.00139 3.13444 -3.10427 0.04421 -0.00110 -3.13581 0.00052 3.11760 3.10967 -0.05644 -0.01932 3.14028 3.10163 -0.02196 0.00671 -3.13363 -3.11014 0.03271 2.71725 -1.47840 0.60122 -0.44828 1.63926 -2.56431 0.00262 -3.14023 3.12612 -0.01672 -0.00190 3.13545 -3.13498 0.00237 0.00132 -3.13416 3.13604 0.00057 3.13980 0.00201 0.00244 -3.13535 -3.13952 -0.00172 -0.00403 3.13377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001147 0.000194 0.002204 0.000498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.562888e-07 Optimization completed. -- 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 24 22 22 22 7 8 11 9 10 13 25 46 47 9 26 27 10 28 29 30 31 32 33 12 34 35 14 36 37 15 16 19 20 17 38 18 39 21 22 21 40 23 41 24 42 43 25 44 25 45 1.4164 1.4282 1.4206 1.4805 1.482 1.4857 1.4764 1.4802 1.4084 1.3979 1.0153 1.0153 1.5403 1.104 1.1215 1.5372 1.1208 1.1055 1.1029 1.114 1.1131 1.1004 1.5504 1.1204 1.1067 1.522 1.107 1.106 1.4286 1.4332 1.419 1.4187 1.4086 1.0923 1.4084 1.0928 1.4143 1.5017 1.4103 1.0954 1.409 1.098 1.4091 1.0979 1.0928 1.4253 1.0975 1.4252 1.0975 -DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0011|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A85 A86 A87 7 7 8 9 9 10 25 25 46 4 4 4 9 9 26 4 4 4 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 4 4 4 12 12 34 11 11 11 14 14 36 5 5 15 12 12 19 13 13 17 13 13 18 15 15 21 16 16 21 14 14 23 14 14 24 17 17 18 1 1 1 2 2 3 19 19 25 20 20 25 6 6 23 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 8 11 11 10 13 13 46 47 47 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 12 34 35 34 35 35 14 36 37 36 37 37 15 16 16 19 20 20 17 38 38 18 39 39 21 22 22 21 40 40 23 41 41 24 42 42 18 43 43 2 3 17 3 17 17 25 44 44 25 45 45 23 24 24 108.8413 113.4165 112.1302 113.3657 120.3912 120.9486 120.8482 120.8378 118.3139 111.1899 109.54 111.0817 108.1526 108.8792 107.8939 110.3934 111.6633 108.8392 109.1483 108.6623 108.0576 111.3718 109.2429 111.0587 107.689 109.0269 108.3449 111.5364 109.9041 110.2829 108.6648 108.4787 107.8797 113.2725 111.7678 107.5042 109.1921 108.1159 106.7003 111.5664 109.8012 107.7589 109.6969 110.83 107.0679 121.0351 121.9272 117.0227 121.3973 121.2214 117.3437 120.7944 120.7729 118.4062 121.2263 120.385 118.378 121.8526 118.5793 119.5533 121.4018 119.0584 119.5319 121.7831 119.3117 118.9035 121.7877 119.258 118.9532 117.6876 120.8844 121.428 105.4511 106.4251 113.1784 105.0699 112.7722 113.2407 120.4217 119.9985 119.5794 120.4219 119.9745 119.6026 120.8783 120.8795 118.2418 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = -0.0011|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0005|-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 D120 D121 D122 D123 D124 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 46 46 47 47 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 11 11 36 36 37 37 5 5 16 16 5 5 15 15 12 12 20 20 12 12 19 19 13 13 38 38 13 13 39 39 15 15 22 22 15 15 15 21 21 21 16 16 40 40 14 14 41 41 14 14 42 42 19 19 44 44 20 20 45 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 25 25 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 7 30 31 7 30 31 8 32 33 8 32 33 15 16 15 16 23 24 23 24 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 14 36 37 14 36 37 14 36 37 19 20 19 20 19 20 17 38 17 38 18 39 18 39 23 41 23 41 24 42 24 42 21 22 21 22 21 40 21 40 18 43 18 43 1 2 3 1 2 3 17 43 17 43 25 44 25 44 25 45 25 45 6 24 6 24 6 23 6 -60.166 -179.6479 61.2587 174.2745 54.7927 -64.3007 60.5942 -61.021 179.7741 -173.1012 65.2835 -53.9213 -71.5896 52.2642 169.033 164.6277 -71.5185 45.2503 -49.9673 -168.7964 71.756 155.5001 36.671 -82.7766 50.9179 -69.6661 171.5229 -154.7075 84.7085 -34.1026 -176.4672 2.081 30.9368 -150.5149 -0.0584 179.7183 -179.9267 -0.15 54.7864 174.5405 -68.109 175.0921 -65.1538 52.1966 -67.9168 51.8373 169.1878 -56.1147 65.1925 -177.7706 66.9776 -171.7152 -54.6783 -175.4019 -54.0947 62.9422 -175.0598 63.1036 -53.1836 59.6893 -62.1473 -178.4345 -56.034 -177.8706 65.8422 -86.5349 91.1738 35.362 -146.9293 153.38 -28.9113 177.6766 -0.4219 -0.9403 -179.0388 -177.1325 4.0734 1.4711 -177.3229 177.8738 -2.6158 0.0797 179.5901 -177.8613 2.5333 -0.0631 -179.6685 0.0308 178.6251 178.1733 -3.2323 -1.1068 179.9244 177.7108 -1.258 0.3849 -179.5439 -178.1961 1.8751 155.6756 -84.7179 34.4359 -25.697 93.9096 -146.9367 0.1494 -179.9222 179.1134 -0.9582 -0.1086 179.6479 -179.6209 0.1356 0.0754 -179.5739 179.682 0.0327 179.8975 0.115 0.1399 -179.6425 -179.8813 -0.0988 -0.2306 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 327.21860959999975 AuxInfo=1/0/N:18,21,16,19,20,23,24,12,11,7,8,9,10,15,14,17,25,13,22,1,2,3,6,4,5/E:(4,5)(6,7)(10,11)(12,13)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3/rA:47FFFNNNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s12;s13;s13;s15;s16;s14;s14;s17s18;s1s2s3s17;s19;s20;s6s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s18;s19;s20;s21;s23;s24;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168911 0.000000 2.174585 2.174522 0.000000 8.831625 7.705033 7.747766 0.000000 6.094253 5.286542 5.268525 2.856391 0.000000 16.279461 15.004571 14.736185 7.841871 10.575793 0.000000 8.407010 7.605339 7.303843 1.467880 2.463259 8.359216 0.000000 7.892685 6.534776 6.756777 1.468179 2.464541 8.696033 2.403337 0.000000 7.255419 6.673340 6.443561 2.472576 1.466076 9.860155 1.530707 2.883354 0.000000 6.632527 5.375859 5.795161 2.471757 1.468325 10.156089 2.882569 1.530366 2.483601 0.000000 10.083162 8.864292 8.821464 1.462393 4.233611 6.411751 2.408290 2.408283 3.772603 3.771801 0.000000 11.176646 10.126274 9.988890 2.465578 5.150266 5.691419 2.908080 3.771172 4.289859 4.934747 1.529163 0.000000 4.832750 4.326407 4.308176 4.251953 1.399437 11.958000 3.750811 3.737951 2.478455 2.458754 5.631496 6.520854 0.000000 12.479597 11.345795 11.161533 3.802122 6.544264 4.183403 4.292261 4.917992 5.742800 6.239047 2.511069 1.508017 7.927064 0.000000 3.679417 2.999009 2.982480 5.156506 2.444858 12.708246 4.781425 4.313473 3.725693 3.080261 6.433067 7.504147 1.409338 8.825001 0.000000 4.987851 4.987305 4.968990 5.085620 2.444397 12.759419 4.424758 4.851484 2.924103 3.555618 6.507924 7.164377 1.409270 8.634723 2.415978 0.000000 2.392401 2.391848 2.377716 6.511507 3.721804 14.087798 6.062845 5.692320 4.876688 4.391874 7.813593 8.841799 2.440629 10.185654 1.394869 2.789648 0.000000 4.131073 4.647815 4.631461 6.455519 3.721546 14.133919 5.785675 6.110152 4.295507 4.737491 7.875326 8.555272 2.440694 10.021195 2.789895 1.394805 2.416103 0.000000 12.880198 11.825735 11.406200 4.608227 7.134472 3.705128 4.798020 5.647905 6.304621 6.993935 3.322850 2.499856 8.477764 1.386419 9.300440 9.219872 10.645305 10.574918 0.000000 13.389947 12.129555 12.138024 4.597029 7.440660 3.705180 5.359073 5.600001 6.728080 6.926952 3.323350 2.499956 8.833867 1.386632 9.727407 9.538179 11.097026 10.931498 2.415883 0.000000 2.736300 3.467698 3.454140 7.066947 4.217588 14.751273 6.485678 6.462692 5.105616 5.076061 8.448099 9.306856 2.818151 10.724707 2.416060 2.415850 1.394947 1.394894 11.224429 11.643947 0.000000 1.366159 1.365982 1.365078 7.591268 4.944508 14.964261 7.233976 6.597669 6.189575 5.406154 8.799901 9.945877 3.803103 11.213549 2.500054 4.280744 1.491097 3.781450 11.612705 12.113268 2.499570 0.000000 14.154373 13.038559 12.608659 5.910107 8.480759 2.429469 6.179480 6.859913 7.692700 8.266672 4.544884 3.781640 9.828929 2.401419 10.601349 10.603685 11.954655 11.956656 1.394834 2.789709 12.577767 12.868660 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2.677827 1.098445 3.291671 2.161371 2.675376 4.113421 3.948396 5.091279 4.272441 5.202473 5.656316 6.387989 5.577471 5.894750 6.578006 6.404510 6.736081 7.001228 7.370848 3.697873 2.486418 0.000000 8.461881 6.906071 7.383150 2.112425 3.395176 8.565189 3.361976 1.096860 3.876998 2.142340 2.645196 4.048023 4.565731 5.017999 5.026244 5.665769 6.362091 6.878591 5.876679 5.445341 7.176495 7.165210 6.972151 6.612787 7.294352 4.223903 3.685534 1.768416 0.000000 7.129806 6.849816 6.312967 3.401032 2.118034 10.333938 2.142582 3.836147 1.097178 3.415750 4.545873 4.902858 2.663920 6.297305 3.852890 2.838809 4.833922 4.071878 6.677553 7.397284 4.922849 6.159309 8.061192 8.666988 8.958120 2.419850 2.419971 4.037960 4.881548 0.000000 7.696445 7.158657 7.149563 2.784981 2.108605 10.095350 2.163330 3.366179 1.097758 2.841482 4.106357 4.411334 2.914497 5.916002 4.284922 2.971522 5.321263 4.334164 6.643795 6.766406 5.341159 6.716911 8.028760 8.130694 8.685995 2.382925 3.064987 4.031575 4.186172 1.775820 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2.813483 1.408444 2.417218 0.000000 13.289324 12.718771 11.788597 4.727575 7.440047 3.740217 5.105950 5.792274 6.604863 7.153646 3.369022 2.565192 8.807092 1.418962 9.751251 9.472743 11.097196 10.855159 0.000000 13.463197 12.495656 11.851398 4.695109 7.593118 3.740254 5.620986 5.635045 6.930945 6.928874 3.408242 2.562742 8.996680 1.418680 9.837428 9.800858 11.231045 11.201032 2.423923 0.000000 2.814574 3.323064 3.677752 7.198821 4.294319 15.079611 6.562707 6.571458 5.201538 5.221684 8.612391 9.568876 2.886479 10.997871 2.467200 2.458202 1.414298 1.410346 11.626449 11.881160 0.000000 1.416434 1.428219 1.420587 7.626171 4.971614 15.286355 7.397454 6.565210 6.302745 5.284266 8.932500 10.154851 3.827656 11.458146 2.502604 4.302991 1.501694 3.798037 12.137233 12.177378 2.520004 0.000000 14.542076 13.957055 12.956881 6.030830 8.778038 2.455749 6.487751 6.988126 7.996353 8.409638 4.604807 3.867636 10.150564 2.470824 11.039922 10.855959 12.396636 12.233869 1.409032 2.813436 12.972512 13.383217 0.000000 14.702514 13.752052 13.014446 6.005140 8.909309 2.455718 6.904123 6.857053 8.270223 8.217429 4.633781 3.866041 10.316973 2.470694 11.116747 11.146053 12.517639 12.544595 2.813423 1.409101 13.203346 13.419878 2.446413 0.000000 15.230519 14.461475 13.552788 6.598912 9.462279 1.397946 7.298044 7.476910 8.762413 8.905725 5.148376 4.399673 10.863486 2.878190 11.691419 11.649318 13.079902 13.042657 2.459777 2.459794 13.731624 14.005438 1.425256 1.425203 0.000000 9.406961 8.980579 8.409925 2.122315 3.425257 8.314505 1.104042 3.374882 2.156616 3.875278 2.694479 2.769705 4.616638 4.158573 5.860716 4.963870 7.061839 6.345809 4.664779 5.331872 7.298607 8.351151 6.072582 6.603595 6.939770 0.000000 8.368824 8.156190 7.200460 2.155055 2.806928 8.715524 1.121532 2.689306 2.179048 3.297791 2.799795 3.647059 3.959101 4.832724 4.971134 4.584098 6.192918 5.888963 5.134934 6.016930 6.611594 7.354730 6.459274 7.186714 7.398065 1.799344 0.000000 7.684196 7.085482 5.979838 2.163052 2.805408 8.836835 2.696167 1.120776 3.303637 2.179304 2.794514 4.289809 3.955952 5.274354 4.341663 5.178302 5.707033 6.361225 5.848508 6.040037 6.612686 6.480196 6.987539 7.149963 7.590485 3.710156 2.487667 0.000000 8.382247 7.302735 6.614558 2.115793 3.434212 8.498158 3.370324 1.105506 3.889679 2.161642 2.654506 4.012210 4.628767 4.955749 4.961206 5.887505 6.352120 7.095366 5.892004 5.343559 7.321850 7.039988 6.965257 6.503374 7.252581 4.214236 3.699401 1.801780 0.000000 7.288641 7.149271 6.715548 3.421752 2.114123 10.720254 2.149731 3.840374 1.102939 3.405426 4.621864 5.143852 2.654364 6.574171 4.035828 2.592841 4.979535 3.916181 7.065615 7.679194 4.962561 6.397816 8.460156 8.983637 9.351743 2.490782 2.421222 4.037152 4.893667 0.000000 7.818808 7.150949 7.100090 2.806684 2.145403 10.297402 2.175400 3.391501 1.114028 2.848296 4.140954 4.505309 2.990501 6.025952 4.308600 3.195774 5.385304 4.558613 6.841764 6.898367 5.519344 6.734122 8.236921 8.284480 8.900411 2.430279 3.093102 4.067357 4.213071 1.797490 0.000000 7.035765 5.785464 5.744746 2.760393 2.133509 10.366527 3.338565 2.167266 2.814784 1.113064 4.088358 5.041609 2.999255 6.373268 3.500964 4.091767 4.785983 5.236128 7.405096 6.868440 5.550805 5.688800 8.658146 8.199496 9.032029 4.152223 4.028189 3.091120 2.441992 3.832054 2.743414 0.000000 5.919747 4.867886 4.283292 3.418751 2.128697 10.875908 3.850811 2.155502 3.414459 1.100418 4.608122 5.905118 2.673408 7.109373 2.566925 4.084307 3.912414 5.034451 7.944251 7.684551 4.994832 4.563824 9.138814 8.911768 9.596770 4.897704 4.067430 2.451785 2.491617 4.215349 3.856754 1.789393 0.000000 10.235720 9.691033 8.664159 2.167317 4.632684 6.349652 2.719566 2.847945 4.189610 4.270459 1.120427 2.191186 5.985452 2.784407 6.763066 6.874650 8.123126 8.215067 3.134688 3.824324 8.794698 9.073991 4.312894 4.841878 5.063555 2.972746 2.573226 2.724562 3.166998 4.798759 4.726214 4.780769 4.947111 0.000000 10.413764 9.486802 8.722124 2.102677 4.831188 6.284009 3.401279 2.570593 4.593829 3.989470 1.106733 2.166972 6.214130 2.732848 6.868058 7.243058 8.275935 8.588477 3.711269 3.149915 9.071734 9.123241 4.733789 4.303536 4.998822 3.735019 3.721802 2.965640 2.279747 5.485161 4.832029 4.162927 4.625297 1.786865 0.000000 11.344028 10.744262 10.116826 2.823785 5.269175 6.271589 2.868354 4.248148 4.186973 5.242552 2.189098 1.107016 6.589562 2.162813 7.719802 7.076052 9.011645 8.473076 2.726567 3.405419 9.373517 10.205635 4.110988 4.593730 4.897160 2.165675 3.323480 4.609764 4.667093 4.655300 4.246979 5.368663 6.227186 2.536937 3.087373 0.000000 11.424274 10.480575 10.090163 2.715463 5.368690 6.285916 3.461369 4.006487 4.519890 4.943568 2.161742 1.106007 6.719526 2.176454 7.733136 7.356733 9.069217 8.756542 3.438131 2.714936 9.553013 10.169576 4.622378 4.108035 4.911443 3.083417 4.222578 4.700973 4.065438 5.292364 4.292824 4.753905 5.903416 3.089886 2.508068 1.779733 0.000000 3.994430 3.247377 2.492814 5.047039 2.726824 12.631555 5.030993 3.903868 4.196301 2.708391 6.304076 7.581586 2.197885 8.837670 1.092263 3.445185 2.154305 3.904828 9.552953 9.526497 3.439007 2.671434 10.778065 10.754305 11.352679 6.066220 5.042201 3.869608 4.389147 4.604943 4.731219 3.314224 1.936686 6.482862 6.454432 7.732146 7.632173 0.000000 6.109761 6.058901 6.110416 5.045568 2.743494 12.654973 4.036225 5.135656 2.576301 4.121501 6.412465 6.959492 2.198341 8.443961 3.442164 1.092775 3.893654 2.154277 9.039937 9.447173 3.431646 5.394551 10.441632 10.799390 11.272746 4.405424 4.352050 5.412385 6.092126 2.029566 2.695179 4.331059 4.660268 6.695238 7.142547 6.532343 6.915827 4.370692 0.000000 4.869336 5.371470 5.777228 7.334891 4.645501 15.053935 6.391344 7.138860 4.942693 5.904928 8.734079 9.390662 3.459349 10.867963 3.908763 2.163860 3.415019 1.095397 11.434197 11.858911 2.170702 4.685849 12.826354 13.209866 13.679065 6.833757 6.538206 7.286102 8.032387 4.376929 5.077718 6.121934 6.072019 8.949455 9.392458 8.978282 9.342508 5.000217 2.459953 0.000000 12.877439 12.480355 11.477478 4.629474 7.104992 4.617836 4.697812 5.723805 6.198495 7.021396 3.434594 2.771051 8.416099 2.178218 9.409333 8.989080 10.707892 10.342860 1.098024 3.423474 11.157781 11.796494 2.164859 3.911372 3.446814 4.199438 4.573900 5.662585 6.019211 6.509142 6.539269 7.383265 7.828026 2.982330 4.040605 2.540215 3.771725 9.290237 8.521048 10.873396 0.000000 13.195318 12.068953 11.591184 4.568659 7.387848 4.618284 5.651853 5.434218 6.804791 6.604355 3.501783 2.766088 8.766378 2.177285 9.567179 9.596834 10.953468 10.981890 3.423057 1.097908 11.626819 11.868927 3.911282 2.165368 3.447066 5.436850 6.205431 6.010115 5.018794 7.651368 6.643898 6.386615 7.348035 4.179888 3.069898 3.727899 2.501826 9.240084 9.276992 11.658059 4.337274 0.000000 2.493873 3.444032 4.015006 8.291529 5.386946 16.164722 7.637233 7.645016 6.268529 6.287588 9.702637 10.656351 3.979247 12.086958 3.456322 3.452914 2.186590 2.188746 12.701331 12.973715 1.092812 2.741051 14.046996 14.295994 14.818743 8.351039 7.659086 7.658972 8.373363 5.971080 6.557584 6.590011 6.000597 9.868331 10.156860 10.443200 10.634813 4.334218 4.334984 2.520231 12.212699 12.713548 0.000000 15.079617 14.630228 13.518997 6.795866 9.423480 2.695631 7.097910 7.728544 8.620722 9.153843 5.402937 4.740631 10.761606 3.459563 11.655108 11.422886 12.983332 12.775639 2.176246 3.910848 13.527131 13.974674 1.097452 3.443958 2.186316 6.660279 6.933415 7.607732 7.781816 8.980096 8.939580 9.487556 9.863056 4.939794 5.616800 4.815576 5.573570 11.413666 10.993793 13.338485 2.488472 5.008703 14.585306 0.000000 15.354434 14.280654 13.617553 6.755295 9.640405 2.696014 7.765819 7.516888 9.069011 8.837736 5.447025 4.738074 11.039841 3.459230 11.784617 11.909878 13.188622 13.301297 3.910837 2.176060 13.919188 14.037441 3.444127 1.097462 2.186528 7.506071 8.108571 7.872313 7.034594 9.843693 9.017212 8.731996 9.486232 5.747018 4.962708 5.537865 4.802587 11.374015 11.592655 13.988936 5.008793 2.488922 15.009972 4.356180 0.000000 16.964232 16.311966 15.248245 8.525063 11.322976 1.015320 9.113142 9.343265 10.621277 10.816380 7.054060 6.378390 12.706208 4.875327 13.510557 13.479444 14.884941 14.855997 4.073259 4.562625 15.539713 15.782417 2.673248 3.378028 2.107303 8.735072 9.060750 9.309892 9.138790 11.120388 10.839959 11.028680 11.457652 6.769639 6.931359 6.731143 6.971427 13.150864 13.096606 15.477149 4.776904 5.512282 16.616063 2.480732 3.708219 0.000000 17.061192 16.186113 15.281597 8.511405 11.395000 1.015332 9.328110 9.272653 10.769238 10.709561 7.066771 6.377553 12.800539 4.875165 13.554284 13.646547 14.955851 15.038910 4.562520 4.073163 15.676786 15.803281 3.378016 2.673078 2.107209 9.005314 9.442351 9.396005 8.891612 11.408871 10.865527 10.775133 11.328220 7.018901 6.727406 6.950154 6.738073 13.135698 13.301408 15.704893 5.511870 4.777383 16.765845 3.707851 2.480995 1.743467 0.000000 0.7274855 0.0525359 0.0506249 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= 261 261 262 263 264 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 13895 LenP2D= 42942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.55D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 261 261 262 264 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1199.08469481406 -1199.20634721643 -0.121652402365 -1199.47938696665 -0.273039750222 -1199.49172004717 -0.012333080522 -1199.50235523044 -0.010635183272 -1199.50365290724 -0.001297676794 -1199.50368192724 -0.000029020003 -1199.50368528661 -0.000003359372 -1199.50369960216 -0.000014315544 -1199.50369981098 -0.000000208819 -1199.50369995851 -0.000000147534 -1199.50370017534 -0.000000216835 -1199.50370018874 -0.000000013400 -1199.50370018905 -0.000000000304 -1199.50370018917 -0.000000000119 -1199.50370018924 -0.000000000070 -1199.50370019 16 1.195210598307e+03 -6.906653208895e+03 2.461775818752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953402579. IVT= 283244 IEndB= 283244 NGot= 2818572288 MDV= 1878005750 LenX= 1878005750 LenY= 1877918873 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36711607e+00 6.58889232e-01 -4.90567460e-02 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 9 9 9 7 7 7 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 1 1 1 1 1 1 0.039232837 0.016074352 -0.005666282 -0.007336441 -0.022431513 0.041146118 -0.013856075 -0.029446500 -0.035656658 0.000521941 0.005140411 0.004292493 0.000886725 -0.012925887 -0.009044938 0.009288195 0.003804628 0.000919744 0.012280804 0.011287227 0.003260065 0.006118631 0.005865562 0.007962641 0.001833173 -0.004540513 0.006032427 -0.006707949 -0.004547297 -0.004386875 -0.004523335 0.010848876 0.005021229 -0.010899660 0.002099177 -0.001586162 -0.000703497 0.002307345 -0.000044054 0.031550589 0.014842632 0.005058327 -0.004130854 -0.012205523 0.004249308 -0.001424357 0.012211720 -0.003866438 0.000601179 0.002610433 0.002793698 -0.000417001 0.002730201 -0.002253754 -0.009518960 -0.007544301 -0.009892866 -0.013090889 -0.003437422 0.008089027 0.017633339 0.008378222 -0.002328918 -0.013168298 0.024477662 -0.001200564 0.006767635 -0.003274552 -0.017228256 0.000446379 0.005051003 0.018340523 -0.034320836 -0.013741200 -0.003376659 -0.007754846 0.002358284 0.000918714 0.001711133 -0.009963357 -0.009915081 0.002764578 -0.010649777 -0.008809236 -0.004649574 -0.000611641 0.005015231 0.005483517 -0.000004682 -0.003469554 -0.005426531 0.010303860 0.004512402 -0.003188818 0.005977693 0.008955077 0.005994878 -0.002201259 -0.001588665 -0.002160270 -0.009917058 -0.010248141 -0.001023687 -0.001568422 0.005398194 0.006723995 0.000565341 -0.005341234 0.004120128 0.001859649 0.005477512 -0.003661092 -0.004119755 -0.000080649 -0.005864098 0.002415696 0.000448420 0.002375061 0.005400419 -0.000359370 0.005088722 0.001186480 -0.004441867 0.003312924 0.003303902 0.004919244 0.005457623 -0.001879960 -0.000293031 -0.004076355 -0.002905156 -0.005261259 -0.005827071 -0.000641671 0.004209454 -0.002982488 -0.001613869 -0.001765823 -0.003481003 -0.000929463 0.001086487 0.041146118 0.010193042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1199.52986803481 -1199.52986849104 -0.000000456232 -1199.52981104211 0.000057448938 -1199.52981119735 -0.000000155245 -1199.52981150824 -0.000000310884 -1199.52981156309 -0.000000054853 -1199.52981157876 -0.000000015668 -1199.52981157896 -0.000000000207 -1199.52981157905 -0.000000000085 -1199.52981157903 0.000000000014 -1199.52981158 10 1.193662274345e+03 -6.839387482320e+03 2.429089514297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953402579. IVT= 283244 IEndB= 283244 NGot= 2818572288 MDV= 1878005750 LenX= 1878005750 LenY= 1877918873 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= 43365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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 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 V V V V V V V V V V V V V V V V V V V V V V -24.294332 -24.293283 -24.286477 -14.026421 -14.006306 -13.996787 -10.140683 -9.959629 -9.947944 -9.938662 -9.937542 -9.936620 -9.928896 -9.928318 -9.921275 -9.917033 -9.916201 -9.912513 -9.911538 -9.899390 -9.898821 -9.898510 -9.896725 -9.896574 -9.895748 -1.175082 -1.101877 -1.093835 -0.883563 -0.842536 -0.837839 -0.788943 -0.761282 -0.719924 -0.709180 -0.704195 -0.688024 -0.668985 -0.650998 -0.631177 -0.617072 -0.597825 -0.569132 -0.554602 -0.553065 -0.549132 -0.521128 -0.518660 -0.502194 -0.501390 -0.494860 -0.472178 -0.471965 -0.458028 -0.450191 -0.437990 -0.429232 -0.423390 -0.421055 -0.406869 -0.404760 -0.396727 -0.394035 -0.387210 -0.377867 -0.376746 -0.375234 -0.369715 -0.365841 -0.356022 -0.352325 -0.347087 -0.346138 -0.341712 -0.333835 -0.332852 -0.330768 -0.328943 -0.321726 -0.319567 -0.318742 -0.307881 -0.298553 -0.297999 -0.286197 -0.264246 -0.259216 -0.240003 -0.219286 -0.178582 -0.172966 -0.166922 -0.063314 -0.036738 -0.031536 -0.012836 0.041631 0.051953 0.054618 0.056818 0.069225 0.070675 0.081104 0.090018 0.091565 0.099664 0.102392 0.103824 0.105518 0.113700 0.117241 0.121897 0.127312 0.130517 0.139382 0.140494 0.147052 0.152933 0.157212 0.158469 0.159582 0.163989 0.166565 0.174284 0.175228 0.182125 0.185314 0.193195 0.197854 0.201720 0.204819 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1.110914 1.125225 1.134418 1.136387 1.152705 1.166638 1.169166 1.179571 1.192182 1.205932 1.221389 1.237858 1.268312 1.287955 1.320994 1.359142 1.363983 1.397316 1.415209 1.466539 1.480624 1.534105 1.553321 1.576819 1.807850 1.858066 2.180387 22.240304 22.325486 22.421222 22.499750 22.539698 22.555519 22.557142 22.574219 22.583999 22.594444 22.620313 22.645792 22.652137 22.670878 22.687215 22.710202 22.714231 22.773755 22.788959 31.493940 31.539613 31.556980 52.919559 52.941907 53.068465 37.166754 37.166879 37.167222 22.047095 22.047218 22.049048 15.964992 15.956915 15.958072 15.957421 15.957291 15.953452 15.957077 15.957372 15.958211 15.953276 15.955480 15.954697 15.954714 15.955558 15.954902 15.955451 15.955098 15.955250 15.956453 3.300024 3.873640 3.885049 1.726968 1.783957 1.847199 1.593479 1.530655 1.705139 1.475073 1.572911 1.630663 1.589210 1.691438 2.155788 1.672244 1.636596 1.593398 1.941427 1.391441 1.571253 1.546813 1.410616 2.627232 2.601283 1.294050 1.342913 1.245445 1.558112 1.228238 1.433796 1.259910 1.132278 1.254891 1.248039 1.339853 1.446771 1.343843 1.305749 3.004110 3.050727 1.379840 1.258568 1.295188 1.601974 2.489456 2.989409 2.057229 1.284559 2.121581 1.512890 2.576058 1.940094 1.170556 1.453603 1.597366 1.416263 1.431515 1.553662 1.295781 1.320377 1.306871 1.266203 1.127121 1.619624 1.598776 1.508455 1.678514 1.544572 1.353209 1.587807 3.146932 3.680946 2.240759 1.371942 1.729454 1.431025 1.297298 1.338580 1.248678 1.319136 1.276286 1.542667 1.191703 1.621330 1.717444 1.359693 1.303482 1.341554 1.310018 1.211706 1.352819 1.408276 1.298419 1.337498 1.298589 1.396543 1.413733 1.357443 1.501944 1.507999 1.282561 1.646738 1.352975 1.331588 1.485177 1.394058 1.501922 1.246558 1.384013 1.554627 1.656702 1.566104 1.406233 1.488355 1.499335 1.517883 1.573715 1.333013 1.315122 1.505960 1.726833 1.669155 1.338588 1.766661 1.566489 1.699462 1.583492 1.691998 1.463863 1.689932 1.677375 1.909709 1.876867 1.858476 1.968020 1.734051 1.677476 1.931254 1.824201 1.922471 1.608632 1.906793 1.928743 2.002861 2.076484 1.721483 1.829823 2.134812 1.763744 2.451754 2.380383 2.166158 2.404636 1.896810 2.035684 1.902694 2.001197 2.150478 2.067207 1.988944 1.950706 1.893926 2.208786 2.098034 2.030991 2.009906 2.331326 2.267610 2.294288 3.305466 2.616608 2.732286 2.123069 2.226473 2.207158 2.289962 2.055880 2.287310 2.638192 2.060661 2.393823 2.404781 2.820489 2.557204 2.978210 2.935728 2.897125 2.664053 2.512022 2.786952 2.839665 2.986158 3.089587 2.984517 2.976260 2.816336 2.965827 2.924603 3.022960 3.027291 3.113686 3.026000 2.916219 3.004655 3.068379 3.004777 2.888331 2.938054 2.989971 2.969505 2.988549 2.707135 2.878648 2.876538 3.092323 2.826668 2.958356 2.797172 3.324615 2.753173 2.834264 2.774496 2.821860 3.002920 2.577691 2.835245 2.685418 2.832092 2.952790 2.788756 2.761463 2.718265 2.783590 3.052105 3.181221 2.937415 3.151879 3.106874 4.104935 3.851769 6.322004 6.353243 6.450178 57.406466 57.409433 57.395746 57.404009 57.411930 57.406872 57.410335 57.405643 57.408109 57.402235 57.385331 57.392839 57.395377 57.390978 57.383865 57.399304 57.396985 57.383114 57.382211 80.070983 80.072306 80.070392 135.441353 135.438249 135.432640 1.193662274345D+03 PT71859.200S 2017-08-26T19:31:43.000+02:00 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 F F F N N N 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 H H H H H H -0.152652 -0.151218 -0.149604 -0.044527 -0.196182 -0.706743 -0.365482 -0.374044 -0.429657 -0.414911 -0.381935 -0.594004 0.491906 0.531554 -0.510277 -0.357083 0.304876 -0.220394 -0.431305 -0.428575 -0.418633 0.245596 -0.428630 -0.429405 0.503214 0.216087 0.193915 0.192652 0.217458 0.226127 0.206567 0.223819 0.221432 0.200561 0.236754 0.215430 0.224578 0.264432 0.247919 0.235929 0.237830 0.240949 0.265985 0.220757 0.220879 0.298964 0.299091 0.00000 -13.99679 -10.14068 -9.95963 -9.94794 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0.17428 0.17523 0.18213 0.18531 0.19319 0.19785 0.20172 0.20482 0.20638 0.21925 0.22159 0.23413 0.23497 0.24062 0.24520 0.25478 0.26393 0.26754 0.27302 0.27424 0.28814 0.29130 0.29338 0.30387 0.30803 0.31184 0.31764 0.32398 0.32567 0.33058 0.33185 0.33842 0.34211 0.34614 0.34973 0.35904 0.36315 0.36781 0.36988 0.37619 0.37844 0.38285 0.38469 0.38771 0.39155 0.39676 0.39879 0.40847 0.41382 0.42229 0.42463 0.42854 0.43743 0.44152 0.44413 0.44761 0.45194 0.46073 0.46539 0.46939 0.47358 0.48989 0.49462 0.50088 0.50394 0.51920 0.53458 0.55004 0.55519 0.57763 0.58626 0.61586 0.61613 0.63132 0.63373 0.63919 0.65262 0.66821 0.67518 0.68314 0.69283 0.70179 0.73336 0.75655 0.75791 0.77224 0.78216 0.78676 0.80360 0.80493 0.82507 0.82938 0.84149 0.87296 0.88648 0.90064 0.90908 0.91977 0.92582 0.93615 0.93991 0.94797 0.95259 0.95791 0.97288 0.97465 0.98232 0.99386 1.00777 1.02724 1.03633 1.04413 1.04741 1.05171 1.06483 1.07766 1.08723 1.09521 1.10550 1.11091 1.12523 1.13442 1.13639 1.15270 1.16664 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13102 0.86124 1.03022 0.91181 1.15943 1.41202 1.33923 0.35739 0.50350 0.46248 1.13104 0.86125 1.03076 0.91329 1.39105 1.41349 1.10063 0.49426 0.50347 0.33100 1.13103 0.86125 1.02968 0.91368 1.36610 1.14280 1.40101 0.48068 0.34904 0.49806 1.15942 0.83085 0.83214 0.76019 0.89884 1.00684 1.10086 0.06398 0.17055 0.24965 1.15914 0.83112 0.81060 0.73524 0.93397 1.04512 1.10170 0.08260 0.20503 0.27544 1.15902 0.83143 0.80927 0.75519 0.98969 1.18907 0.97840 0.25253 0.51907 0.21303 1.17431 0.81414 0.72925 0.64448 0.88509 0.90492 0.84866 0.06873 0.14715 0.13607 1.17433 0.81416 0.73163 0.62503 0.85103 0.84721 0.93633 0.05857 0.12064 0.20293 1.17429 0.81418 0.73051 0.64629 0.85383 0.85367 0.93694 0.06446 0.14025 0.18696 1.17429 0.81416 0.73126 0.64305 0.89858 0.88940 0.85508 0.08471 0.14611 0.14411 1.17438 0.81414 0.73513 0.62261 0.78935 0.88836 0.93887 0.01917 0.12651 0.24173 1.17426 0.81413 0.72109 0.69524 0.86078 0.88026 0.93598 0.08965 0.14907 0.27011 1.17440 0.81407 0.76716 0.29510 0.83865 0.91869 0.81142 -0.09499 -0.17519 0.14467 1.17436 0.81404 0.74830 0.39713 0.87847 0.80794 0.90584 -0.10342 0.14660 -0.28562 1.17428 0.81399 0.74220 0.58527 0.90559 0.91519 0.81928 0.10682 0.19090 0.24865 1.17433 0.81411 0.74817 0.54421 0.92594 0.89373 0.80949 0.06800 0.14842 0.24952 1.17429 0.81403 0.75507 0.40108 0.90868 0.88163 0.83935 -0.17249 -0.08567 0.17234 1.17441 0.81409 0.75464 0.53405 0.91674 0.91495 0.77390 -0.01548 0.12081 0.22829 1.17440 0.81403 0.75140 0.55201 0.89565 0.78539 0.92653 0.12303 0.23692 0.14420 1.17441 0.81404 0.75199 0.54954 0.89444 0.78306 0.92963 0.10482 0.23045 0.17413 1.17434 0.81410 0.74791 0.56136 0.94849 0.88266 0.79561 0.18665 0.06533 0.21725 1.17491 0.81366 0.81502 0.37664 0.76563 0.80618 0.70296 0.10509 0.10758 0.08658 1.17432 0.81415 0.74350 0.53563 0.89899 0.82730 0.90628 0.15283 0.25225 0.10919 1.17432 0.81415 0.74353 0.53607 0.90320 0.82813 0.90107 0.17062 0.25715 0.08542 1.17445 0.81413 0.76833 0.31854 0.81877 0.78641 0.94865 -0.03361 0.14468 -0.22055 0.51654 0.27343 0.50877 0.30481 0.50911 0.30338 0.51496 0.27024 0.51590 0.27239 0.51045 0.27055 0.51043 0.26601 0.51798 0.27542 0.51151 0.29454 0.51589 0.25974 0.51558 0.27640 0.51157 0.26715 0.51463 0.23792 0.51787 0.24559 0.51580 0.25559 0.51692 0.25812 0.51669 0.25546 0.51228 0.22534 0.51555 0.27188 0.51548 0.27175 0.49602 0.20135 0.49600 0.20120 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 F F F N N N 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 H H H H H H -0.168348 -0.170230 -0.173312 -0.073310 -0.179955 -0.696695 -0.352800 -0.361859 -0.401385 -0.380736 -0.350262 -0.590565 0.506012 0.516378 -0.502175 -0.375930 0.311698 -0.216391 -0.403566 -0.406502 -0.393703 0.245742 -0.414457 -0.413653 0.480201 0.210028 0.186417 0.187512 0.214799 0.211715 0.219000 0.223564 0.206598 0.193941 0.224373 0.208022 0.221288 0.247449 0.236546 0.228610 0.224954 0.227851 0.262384 0.212569 0.212763 0.302626 0.302794 0.00000 -2.89578696e+00 5.92478276e-01 -5.12384749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3604 1.5059 -1.3024 7.6249 -144.8675 -145.8286 -143.5214 28.3534 -4.2029 -4.3418 -0.1284 -1.0894 1.2178 28.3534 -4.2029 -4.3418 -643.5598 9.4733 -38.7746 23.1491 -36.3103 -79.5823 -49.2262 -10.0585 -21.4663 -4.1818 -19271.7554 -1271.3694 -722.4963 1944.5122 -405.0765 -106.3711 130.7343 -244.2183 170.3074 -4095.3820 -3718.1963 -333.6791 50.1765 -130.5939 -13.2375 0 -1199.5298116 4.543E-9 2.656E-4 -0.0954347,-0.8099622,0.9053969,21.0800857,-3.1247708,-3.2280455 C01 [X(C19H22F3N3)] -2.895787 0.5924783 -0.5123847 @ -0.000658037 -0.000000269 0.000182380 0.000295286 -0.000080998 0.000630914 -0.000127911 0.000266210 -0.000104287 -0.000270707 -0.000184210 -0.000171526 0.000808936 0.000259610 -0.000999546 -0.000020178 -0.000000823 0.000001268 -0.000078847 -0.000090710 -0.000029723 0.000015387 -0.000072949 0.000150776 -0.000214329 0.000687834 0.000168869 -0.000323287 -0.001003663 0.000818167 0.000433530 -0.000283581 0.000046651 -0.000463166 0.000184653 0.000091092 -0.000035338 0.000298086 0.000546178 -0.000061193 0.000003736 -0.000124862 0.000006831 0.000159788 0.000166433 -0.000534357 -0.000518713 0.000037267 0.000459540 -0.000722480 -0.000990771 0.000266855 -0.000041498 0.000248331 0.000101011 0.000093488 0.000022020 0.000053920 -0.000027286 0.000124758 -0.000179441 0.000348888 0.000058214 0.000228484 0.000395593 -0.000027346 -0.000098792 -0.000083220 0.000114594 0.000010339 0.000007126 -0.000108932 0.000242207 0.000089031 -0.000027506 0.000098445 -0.000046548 -0.000007552 0.000060865 0.000081844 0.000149634 0.000008464 0.000251828 0.000181262 -0.000018832 -0.000071529 -0.000062298 0.000118406 0.000106509 -0.000104116 0.000205058 -0.000221162 -0.000087606 -0.000027300 0.000073133 -0.000296406 -0.000066379 0.000198317 0.000148356 -0.000019241 0.000129872 0.000061907 -0.000085312 0.000016688 -0.000089876 -0.000062795 -0.000034368 -0.000034306 0.000128470 -0.000048000 -0.000075625 0.000101829 -0.000210769 -0.000340114 -0.000088305 0.000086083 -0.000102651 -0.000076223 -0.000010858 -0.000058777 -0.000057883 0.000026074 0.000048511 -0.000035976 0.000032085 -0.000071463 -0.000038623 -0.000061761 -0.000075061 0.000014810 0.000017849 0.000034352 0.000019714 0.000014740 -0.000033600 -0.000014578 -0.000015420 0.000017125 -0.000021357 0.000001750 -0.000025111 327.21860959999975 AuxInfo=1/0/N:18,21,16,19,20,23,24,12,11,7,8,9,10,15,14,17,25,13,22,1,2,3,6,4,5/E:(4,5)(6,7)(10,11)(12,13)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3/rA:47FFFNNNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s12;s13;s13;s15;s16;s14;s14;s17s18;s1s2s3s17;s19;s20;s6s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s18;s19;s20;s21;s23;s24;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000121930 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22F3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.21860959999975 0 1 AuxInfo=1/0/N:18,21,16,19,20,23,24,12,11,7,8,9,10,15,14,17,25,13,22,1,2,3,6,4,5/E:(4,5)(6,7)(10,11)(12,13)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3/rA:47FFFNNNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s12;s13;s13;s15;s16;s14;s14;s17s18;s1s2s3s17;s19;s20;s6s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s18;s19;s20;s21;s23;s24;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25956.inp" -scrdir="/scratch/" chk=000121930-Freq.chk nprocshared=8 mem=21GB #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 000121930 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 19 19 19 14 14 14 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 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 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 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 (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| 0.000979 0.000255 0.116070 0.025025 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.236002e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2017.1058910959 294 688 294 92 92 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 47 47 47 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 0 327.21860959999975 AuxInfo=1/0/N:18,21,16,19,20,23,24,12,11,7,8,9,10,15,14,17,25,13,22,1,2,3,6,4,5/E:(4,5)(6,7)(10,11)(12,13)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3/rA:47FFFNNNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s12;s13;s13;s15;s16;s14;s14;s17s18;s1s2s3s17;s19;s20;s6s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s18;s19;s20;s21;s23;s24;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263625 0.000000 2.272066 2.261172 0.000000 8.860532 8.082601 7.461459 0.000000 6.121206 5.561511 5.106054 2.904685 0.000000 16.509140 15.743220 14.776305 7.962665 10.817911 0.000000 8.493300 8.037745 7.375171 1.480512 2.491909 8.667651 0.000000 7.849279 6.993229 6.236434 1.482004 2.494929 8.775775 2.409447 0.000000 7.359392 6.905327 6.525514 2.492579 1.476385 10.144212 1.540286 2.890536 0.000000 6.597665 5.627137 5.178840 2.479318 1.480239 10.229676 2.878510 1.537200 2.470683 0.000000 10.163221 9.410286 8.628097 1.485693 4.329819 6.498617 2.479411 2.462217 3.836966 3.814446 0.000000 11.369473 10.598735 9.978407 2.536003 5.322832 5.797576 3.141678 3.839426 4.470641 4.985121 1.550425 0.000000 4.875726 4.503723 4.238981 4.312444 1.408413 12.216966 3.777355 3.780632 2.503445 2.513765 5.734718 6.707799 0.000000 12.680950 11.908503 11.167573 3.871530 6.728415 4.276133 4.534696 4.978829 5.942573 6.284860 2.540695 1.522009 8.126734 0.000000 3.691936 3.226183 2.838439 5.202845 2.469668 13.009209 4.914559 4.305355 3.820345 2.981639 6.563278 7.709585 1.428610 9.057334 0.000000 5.050193 5.009321 5.038170 5.206964 2.484511 13.022458 4.371676 4.979344 2.914178 3.788219 6.624106 7.379282 1.433231 8.848173 2.440418 0.000000 2.436342 2.440332 2.440639 6.577360 3.756223 14.399593 6.177277 5.713577 4.968544 4.372547 7.950182 9.061707 2.466889 10.430152 1.408598 2.801802 0.000000 4.209396 4.534736 4.810034 6.582901 3.770006 14.411157 5.760202 6.234782 4.320962 4.957010 8.001211 8.786695 2.476057 10.251692 2.813483 1.408444 2.417218 0.000000 13.289325 12.718772 11.788597 4.727576 7.440047 3.740216 5.105950 5.792274 6.604863 7.153646 3.369022 2.565192 8.807092 1.418963 9.751251 9.472743 11.097197 10.855160 0.000000 13.463197 12.495655 11.851397 4.695109 7.593117 3.740254 5.620986 5.635044 6.930944 6.928873 3.408241 2.562741 8.996679 1.418680 9.837427 9.800858 11.231044 11.201031 2.423924 0.000000 2.814574 3.323065 3.677752 7.198821 4.294319 15.079611 6.562707 6.571459 5.201538 5.221684 8.612391 9.568876 2.886479 10.997871 2.467200 2.458202 1.414298 1.410346 11.626449 11.881160 0.000000 1.416434 1.428219 1.420587 7.626170 4.971614 15.286354 7.397454 6.565210 6.302745 5.284266 8.932500 10.154851 3.827656 11.458145 2.502603 4.302991 1.501694 3.798036 12.137233 12.177377 2.520004 0.000000 14.542075 13.957055 12.956880 6.030830 8.778037 2.455749 6.487750 6.988125 7.996352 8.409638 4.604807 3.867635 10.150564 2.470824 11.039921 10.855958 12.396636 12.233868 1.409031 2.813436 12.972511 13.383217 0.000000 14.702515 13.752053 13.014446 6.005141 8.909309 2.455718 6.904123 6.857052 8.270223 8.217429 4.633781 3.866040 10.316973 2.470694 11.116747 11.146053 12.517639 12.544596 2.813423 1.409102 13.203347 13.419878 2.446413 0.000000 15.230518 14.461475 13.552787 6.598912 9.462278 1.397946 7.298043 7.476909 8.762412 8.905724 5.148375 4.399672 10.863486 2.878189 11.691418 11.649318 13.079902 13.042657 2.459776 2.459794 13.731624 14.005437 1.425256 1.425202 0.000000 9.406961 8.980579 8.409924 2.122315 3.425256 8.314505 1.104041 3.374882 2.156616 3.875278 2.694479 2.769706 4.616638 4.158573 5.860716 4.963869 7.061838 6.345809 4.664780 5.331872 7.298607 8.351151 6.072582 6.603596 6.939770 0.000000 8.368824 8.156191 7.200460 2.155055 2.806928 8.715523 1.121532 2.689306 2.179048 3.297791 2.799795 3.647059 3.959101 4.832724 4.971134 4.584098 6.192919 5.888963 5.134935 6.016929 6.611594 7.354730 6.459273 7.186714 7.398064 1.799344 0.000000 7.684197 7.085482 5.979838 2.163051 2.805407 8.836834 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0.000000 7.035765 5.785464 5.744745 2.760393 2.133509 10.366527 3.338565 2.167266 2.814784 1.113064 4.088358 5.041610 2.999255 6.373268 3.500964 4.091767 4.785982 5.236128 7.405096 6.868440 5.550805 5.688799 8.658146 8.199496 9.032028 4.152223 4.028189 3.091119 2.441992 3.832053 2.743415 0.000000 5.919747 4.867887 4.283292 3.418750 2.128697 10.875907 3.850811 2.155502 3.414459 1.100418 4.608122 5.905118 2.673408 7.109373 2.566925 4.084307 3.912414 5.034451 7.944252 7.684550 4.994832 4.563824 9.138813 8.911768 9.596769 4.897703 4.067429 2.451784 2.491616 4.215348 3.856755 1.789393 0.000000 10.235720 9.691033 8.664158 2.167317 4.632683 6.349652 2.719566 2.847945 4.189609 4.270458 1.120427 2.191186 5.985452 2.784407 6.763065 6.874649 8.123126 8.215067 3.134689 3.824325 8.794698 9.073990 4.312894 4.841879 5.063555 2.972745 2.573225 2.724562 3.166999 4.798758 4.726213 4.780768 4.947111 0.000000 10.413765 9.486802 8.722124 2.102677 4.831187 6.284009 3.401279 2.570593 4.593828 3.989470 1.106732 2.166971 6.214130 2.732847 6.868058 7.243058 8.275935 8.588477 3.711269 3.149914 9.071734 9.123241 4.733788 4.303536 4.998821 3.735019 3.721802 2.965640 2.279748 5.485160 4.832029 4.162927 4.625297 1.786865 0.000000 11.344029 10.744263 10.116826 2.823786 5.269175 6.271589 2.868354 4.248148 4.186973 5.242553 2.189098 1.107016 6.589562 2.162813 7.719802 7.076052 9.011645 8.473076 2.726567 3.405419 9.373517 10.205635 4.110987 4.593730 4.897159 2.165676 3.323480 4.609764 4.667093 4.655300 4.246979 5.368663 6.227186 2.536937 3.087372 0.000000 11.424275 10.480575 10.090162 2.715464 5.368690 6.285915 3.461370 4.006487 4.519890 4.943568 2.161742 1.106007 6.719526 2.176454 7.733136 7.356733 9.069217 8.756543 3.438131 2.714935 9.553013 10.169576 4.622378 4.108035 4.911442 3.083418 4.222579 4.700972 4.065438 5.292364 4.292824 4.753905 5.903416 3.089887 2.508068 1.779733 0.000000 3.994430 3.247377 2.492814 5.047039 2.726824 12.631555 5.030993 3.903868 4.196301 2.708391 6.304076 7.581586 2.197885 8.837670 1.092263 3.445185 2.154305 3.904827 9.552954 9.526497 3.439007 2.671434 10.778065 10.754305 11.352679 6.066220 5.042201 3.869608 4.389147 4.604943 4.731220 3.314224 1.936686 6.482861 6.454432 7.732147 7.632174 0.000000 6.109761 6.058901 6.110415 5.045567 2.743494 12.654973 4.036224 5.135656 2.576301 4.121500 6.412464 6.959492 2.198340 8.443960 3.442164 1.092775 3.893654 2.154277 9.039937 9.447172 3.431646 5.394550 10.441631 10.799390 11.272745 4.405423 4.352050 5.412384 6.092126 2.029566 2.695179 4.331059 4.660268 6.695237 7.142546 6.532343 6.915827 4.370692 0.000000 4.869336 5.371470 5.777228 7.334891 4.645501 15.053935 6.391344 7.138860 4.942693 5.904927 8.734079 9.390661 3.459349 10.867963 3.908763 2.163860 3.415019 1.095397 11.434197 11.858910 2.170701 4.685848 12.826353 13.209866 13.679065 6.833756 6.538206 7.286102 8.032386 4.376929 5.077718 6.121934 6.072019 8.949454 9.392457 8.978282 9.342508 5.000216 2.459953 0.000000 12.877439 12.480356 11.477478 4.629474 7.104992 4.617835 4.697813 5.723805 6.198496 7.021396 3.434594 2.771050 8.416100 2.178218 9.409333 8.989080 10.707892 10.342861 1.098024 3.423474 11.157782 11.796494 2.164858 3.911371 3.446813 4.199439 4.573900 5.662585 6.019211 6.509142 6.539269 7.383265 7.828026 2.982330 4.040604 2.540216 3.771726 9.290237 8.521048 10.873396 0.000000 13.195318 12.068953 11.591184 4.568659 7.387847 4.618283 5.651853 5.434218 6.804791 6.604355 3.501783 2.766088 8.766378 2.177284 9.567179 9.596833 10.953468 10.981890 3.423057 1.097908 11.626819 11.868927 3.911282 2.165369 3.447065 5.436850 6.205430 6.010114 5.018794 7.651368 6.643897 6.386615 7.348035 4.179889 3.069898 3.727898 2.501825 9.240084 9.276992 11.658059 4.337273 0.000000 2.493873 3.444031 4.015006 8.291529 5.386946 16.164721 7.637233 7.645016 6.268530 6.287587 9.702637 10.656351 3.979247 12.086957 3.456322 3.452914 2.186589 2.188745 12.701331 12.973714 1.092812 2.741051 14.046995 14.295994 14.818742 8.351038 7.659086 7.658972 8.373363 5.971080 6.557584 6.590011 6.000597 9.868330 10.156860 10.443200 10.634813 4.334218 4.334984 2.520231 12.212700 12.713547 0.000000 15.079618 14.630229 13.518997 6.795867 9.423480 2.695631 7.097911 7.728544 8.620722 9.153844 5.402938 4.740630 10.761606 3.459564 11.655108 11.422885 12.983333 12.775640 2.176246 3.910848 13.527132 13.974674 1.097452 3.443957 2.186316 6.660280 6.933415 7.607732 7.781817 8.980096 8.939580 9.487556 9.863056 4.939795 5.616800 4.815576 5.573570 11.413667 10.993793 13.338485 2.488472 5.008703 14.585306 0.000000 15.354435 14.280655 13.617553 6.755295 9.640405 2.696014 7.765820 7.516888 9.069011 8.837736 5.447025 4.738074 11.039841 3.459230 11.784617 11.909878 13.188622 13.301298 3.910837 2.176060 13.919188 14.037441 3.444128 1.097463 2.186528 7.506072 8.108571 7.872313 7.034595 9.843693 9.017212 8.731996 9.486232 5.747019 4.962709 5.537865 4.802587 11.374015 11.592656 13.988936 5.008793 2.488922 15.009972 4.356181 0.000000 16.964233 16.311967 15.248245 8.525063 11.322976 1.015320 9.113142 9.343265 10.621277 10.816380 7.054061 6.378390 12.706208 4.875327 13.510558 13.479444 14.884942 14.855997 4.073259 4.562626 15.539714 15.782418 2.673249 3.378028 2.107304 8.735073 9.060750 9.309892 9.138791 11.120388 10.839959 11.028680 11.457652 6.769640 6.931359 6.731143 6.971427 13.150865 13.096606 15.477149 4.776904 5.512283 16.616063 2.480732 3.708219 0.000000 17.061193 16.186113 15.281597 8.511404 11.394999 1.015332 9.328110 9.272652 10.769237 10.709560 7.066771 6.377553 12.800539 4.875165 13.554284 13.646546 14.955850 15.038910 4.562520 4.073163 15.676786 15.803280 3.378016 2.673077 2.107209 9.005314 9.442351 9.396005 8.891612 11.408870 10.865527 10.775132 11.328220 7.018901 6.727406 6.950153 6.738072 13.135698 13.301407 15.704892 5.511869 4.777382 16.765845 3.707851 2.480995 1.743467 0.000000 C19H22F3N3 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 0 327.21860959999975 AuxInfo=1/0/N:18,21,16,19,20,23,24,12,11,7,8,9,10,15,14,17,25,13,22,1,2,3,6,4,5/E:(4,5)(6,7)(10,11)(12,13)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3/rA:47FFFNNNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s12;s13;s13;s15;s16;s14;s14;s17s18;s1s2s3s17;s19;s20;s6s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s18;s19;s20;s21;s23;s24;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7274855 0.0525359 0.0506249 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= 18915 NPrTT= 96732 LenC2= 13895 LenP2D= 42942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.55D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 264 266 266 267 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1199.12323911333 -1199.21244921597 -0.089210102644 -1199.49391343495 -0.281464218983 -1199.51590532188 -0.021991886926 -1199.52757952241 -0.011674200528 -1199.52988841029 -0.002308887879 -1199.52995597090 -0.000067560614 -1199.52996802525 -0.000012054352 -1199.52978241101 0.000185614242 -1199.52978265549 -0.000000244482 -1199.52978286409 -0.000000208598 -1199.52978306566 -0.000000201568 -1199.52978309693 -0.000000031270 -1199.52978309774 -0.000000000810 -1199.52978309790 -0.000000000158 -1199.52978309794 -0.000000000045 -1199.52978310 16 1.193662511605e+03 -6.839387960068e+03 2.429089774269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401891. IVT= 282556 IEndB= 282556 NGot= 2818572288 MDV= 1878006438 LenX= 1878006438 LenY= 1877919561 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953133308. 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 6.09D+02 1.19D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.96D+02 1.87D+00. 141 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 5.90D-01 9.54D-02. 141 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 3.06D-04 1.97D-03. 90 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 4.20D-08 1.70D-05. 8 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 4.73D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 1.55D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 665 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.376 -28.375 195.211 5.301 12.453 159.518 552.138 -63.112 376.948 10.882 34.506 305.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3716.600S 2017-08-27T20:48:47.000+02:00 -24.29433 -24.29328 -24.28647 -14.02640 -14.00630 -13.99680 -10.14068 -9.95962 -9.94794 -9.93866 -9.93754 -9.93661 -9.92889 -9.92832 -9.92128 -9.91703 -9.91619 -9.91250 -9.91154 -9.89939 -9.89882 -9.89851 -9.89673 -9.89657 -9.89575 -1.17508 -1.10187 -1.09383 -0.88355 -0.84254 -0.83784 -0.78894 -0.76128 -0.71992 -0.70918 -0.70420 -0.68802 -0.66899 -0.65100 -0.63117 -0.61707 -0.59783 -0.56913 -0.55460 -0.55307 -0.54913 -0.52113 -0.51866 -0.50219 -0.50139 -0.49486 -0.47218 -0.47196 -0.45802 -0.45019 -0.43799 -0.42924 -0.42339 -0.42106 -0.40687 -0.40476 -0.39673 -0.39404 -0.38721 -0.37787 -0.37674 -0.37524 -0.36972 -0.36584 -0.35602 -0.35232 -0.34709 -0.34614 -0.34172 -0.33383 -0.33285 -0.33076 -0.32894 -0.32173 -0.31957 -0.31874 -0.30788 -0.29855 -0.29800 -0.28620 -0.26424 -0.25922 -0.24000 -0.21929 -0.17858 -0.17297 -0.16693 -0.06331 -0.03673 -0.03154 -0.01284 0.04163 0.05196 0.05462 0.05682 0.06923 0.07068 0.08111 0.09002 0.09158 0.09967 0.10241 0.10382 0.10552 0.11370 0.11725 0.12190 0.12732 0.13053 0.13938 0.14049 0.14706 0.15294 0.15722 0.15847 0.15959 0.16399 0.16657 0.17428 0.17522 0.18213 0.18531 0.19321 0.19786 0.20173 0.20483 0.20638 0.21926 0.22159 0.23413 0.23498 0.24063 0.24521 0.25481 0.26392 0.26756 0.27302 0.27425 0.28815 0.29129 0.29341 0.30391 0.30803 0.31186 0.31765 0.32401 0.32568 0.33059 0.33184 0.33844 0.34210 0.34613 0.34974 0.35906 0.36314 0.36781 0.36987 0.37620 0.37846 0.38286 0.38471 0.38771 0.39157 0.39675 0.39878 0.40847 0.41387 0.42231 0.42465 0.42857 0.43743 0.44153 0.44414 0.44761 0.45194 0.46075 0.46540 0.46939 0.47360 0.48989 0.49462 0.50088 0.50396 0.51920 0.53461 0.55003 0.55519 0.57763 0.58629 0.61586 0.61614 0.63133 0.63375 0.63916 0.65259 0.66820 0.67519 0.68312 0.69283 0.70182 0.73333 0.75655 0.75793 0.77224 0.78216 0.78676 0.80360 0.80494 0.82512 0.82938 0.84149 0.87295 0.88649 0.90064 0.90908 0.91976 0.92580 0.93615 0.93990 0.94796 0.95258 0.95791 0.97287 0.97465 0.98232 0.99385 1.00775 1.02723 1.03632 1.04411 1.04742 1.05171 1.06484 1.07765 1.08720 1.09522 1.10549 1.11092 1.12521 1.13441 1.13639 1.15272 1.16664 1.16916 1.17957 1.19219 1.20593 1.22141 1.23786 1.26835 1.28795 1.32098 1.35914 1.36398 1.39731 1.41522 1.46653 1.48062 1.53409 1.55335 1.57682 1.80783 1.85807 2.18039 22.24031 22.32549 22.42122 22.49975 22.53970 22.55553 22.55715 22.57422 22.58400 22.59444 22.62032 22.64580 22.65214 22.67088 22.68721 22.71021 22.71424 22.77376 22.78896 31.49395 31.53960 31.55700 52.91957 52.94191 53.06847 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 F F F N N N 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 H H H H H H -0.168340 -0.170246 -0.173305 -0.073387 -0.180011 -0.696711 -0.352665 -0.361870 -0.401369 -0.380798 -0.350399 -0.590509 0.506189 0.516369 -0.502303 -0.375915 0.311852 -0.216459 -0.403593 -0.406466 -0.393598 0.245642 -0.414417 -0.413715 0.480240 0.210022 0.186383 0.187500 0.214828 0.211689 0.218945 0.223576 0.206605 0.193967 0.224399 0.208023 0.221275 0.247496 0.236527 0.228617 0.224977 0.227841 0.262355 0.212586 0.212761 0.302626 0.302787 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 F F F N N N C C C C C C C C C C C C C C C C C C C -0.168340 -0.170246 -0.173305 -0.073387 -0.180011 -0.091298 0.043740 0.040458 0.029265 0.049382 0.067967 -0.161210 0.506189 0.516369 -0.254807 -0.139388 0.311852 0.012158 -0.178616 -0.178625 -0.131243 0.245642 -0.201831 -0.200954 0.480240 0.00000 2.90803442e+00 7.22511463e-01 1.48079799e-01 3.60376252e+02 -2.83754540e+01 1.95210681e+02 5.30124664e+00 1.24534572e+01 1.59517676e+02 -5.5342 -2.1792 -0.0007 0.0004 0.0008 5.7062 11.0935 12.2875 16.1225 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 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 9.7039 12.1639 15.7306 19.2352 35.8218 50.0135 60.1375 88.4949 99.3535 120.9396 152.8174 163.7943 195.0998 223.7050 244.7993 268.0734 282.5362 300.0033 300.5026 313.7035 326.5582 342.4434 364.2532 369.1910 382.3569 395.9075 409.2004 410.3685 426.8389 448.3362 473.6245 486.5394 489.9177 514.1714 531.6437 562.2347 607.6098 620.0896 629.1164 639.2513 685.1785 686.9041 724.4891 752.4048 772.5412 784.9474 790.3437 799.7563 818.0216 824.1265 840.8407 843.4887 866.7470 879.0268 928.8538 936.3987 952.2828 954.4597 969.4068 974.7997 980.0944 998.4374 1000.5916 1003.1956 1010.7618 1033.5949 1044.0912 1053.6895 1059.8786 1070.8083 1090.7821 1108.9388 1127.1391 1136.1726 1150.8475 1173.7015 1187.5919 1192.8434 1206.7681 1217.0228 1222.7805 1241.2522 1268.6481 1270.8394 1289.8317 1296.6253 1306.9351 1312.3189 1316.3781 1320.1635 1343.5875 1351.5100 1366.1029 1373.0399 1379.2640 1384.9586 1391.6743 1397.2687 1433.0929 1452.1390 1453.3296 1458.6427 1463.6736 1468.5561 1472.0077 1484.6107 1494.4259 1519.8700 1581.3891 1583.3249 1624.7333 1633.0871 1644.9086 2842.4101 2849.2176 2863.7735 2921.5763 2934.8372 2988.1804 3018.7263 3036.7702 3048.6527 3053.9622 3063.6016 3092.6784 3103.8579 3106.2752 3127.0403 3134.1049 3139.9951 3171.5705 3176.2725 3182.6477 3568.9299 3709.3655 5.9776 10.3588 4.0817 4.5646 3.6562 3.9256 4.2925 4.5333 5.7181 5.7679 5.3188 3.7885 3.0273 2.5283 2.9358 4.1667 2.5730 4.6980 4.3176 3.0725 1.2850 7.3828 1.0533 6.2972 2.6245 2.6501 2.7985 2.6778 4.6231 5.2851 3.0165 4.9091 4.6038 2.9100 6.5629 3.9135 11.2070 3.2632 3.5113 6.6176 4.6127 2.0677 3.3106 4.0862 4.9024 1.5391 1.2401 2.8496 1.2680 2.5468 2.2019 2.0877 1.6688 1.4024 3.1051 1.5487 1.4329 2.1441 1.5146 3.7668 11.4184 2.6307 2.7949 1.6441 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